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ANNUAL REPORT GALICIA SUPERCOMPUTING CENTRE


CESGA Annual Report 2011

CREDITS

2011 CESGA ANNUAL REPORT

DIRECTOR: Javier García Tobío. COORDINATOR: Fernando Bouzas Sierra. CONTRIBUTORS: Raquel García Tiagonce, María Piñeiro González, Ignacio López Cabido, Andrés Gómez Tato, Carlos Fernández Sánchez, Maria José Rodríguez Malmierca, Francisco Landeira Vega, Ramón Basanta Cheda, Pablo Rey Mayo, Javier López Cacheiro, Aurelio Rodríguez, Carmen Cotelo Queijo, Emilio Otero Mera, Juan Villasuso Barreiro, Rosa Fernández Acevedo, Pilar Iglesias Oubiña, Alejandro Feijóo Fraga, Diego Nieto Caride.

GRAPHS & LAYOUT: Yolanda González. PRINTED AND BOUND: UNIDIXITAL. Legal Deposit: C-1550-2010. ISSN: 1889-9838. COPYRIGHT BY: Fundación CESGA. EDITED BY: CESGA Foundation Avenida de Vigo s/n (Campus Vida) 15705 SANTIAGO DE COMPOSTELA Ph: 34 981 569 810. dixitos@cesga.es www.cesga.es

CESGA Foundation is a non-profit organisation at the service of scientific research since 1993. The Regional Goverment of Galicia (Xunta de Galicia) and the Spanish National Research Council (CSIC) participate as partners in Fundación CESGA.

CESGA Foundation infrastructures have been partially funded by the European Union through the European Regional Development Fund (ERDF) and by the Government of Spain through the Ministry of Science and Innovation (MICINN) as well as by the Xunta de Galicia and CSIC.

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CESGA Annual Report 2011

TABLE

OF CONTENTS

Messages.......................................................................................................................................................................7 Highlights of the year..................................................................................................................................................8 Mission Statement.......................................................................................................................................................9 Board of Trustees.......................................................................................................................................................10 Organisational Chart...................................................................................................................................................11 Financial Information..................................................................................................................................................12 External Services provided by Departments.........................................................................................................14 Quality of Services......................................................................................................................................................16 Computing Users Scientific Production.................................................................................................................20 Computing Users.......................................................................................................................................................23 ICTS - Access Programme 2011...............................................................................................................................36 Computing Infrastructure........................................................................................................................................40 Data Storage...............................................................................................................................................................49 Scientific Applications...............................................................................................................................................50 Galician Science & Technology Network.................................................................................................................56 Energy Savings & Efficiency Plan............................................................................................................................62 Research Projects.....................................................................................................................................................64 Geographic Information Systems............................................................................................................................78 e-Learning & Collaboration tools............................................................................................................................80 Knowledge & Technology Transfer........................................................................................................................50 Training Activities.......................................................................................................................................................85 Dissemination.............................................................................................................................................................89 Annex 1: Scientific production CESGA users..........................................................................................................91 Annex 2: Scientific production CESGA staff..........................................................................................................113 Index of charts & tables............................................................................................................................................117

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CESGA Annual Report 2011

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CESGA Annual Report 2011

MESSAGE

FROM THE PRESIDENT

Ricardo Capilla Pueyo Director General for Research, Development & Innovation, Regional Government of Galicia (Xunta de Galicia). President of CESGA Foundation.

In

the year 2011, CESGA established and followed a determined policy of reducing its operating costs in order to conform to the available budget of the institutions to which it offers its services, thereby complying with the austerity guidelines issued by regional and national administrations. To this end, CESGA has carried out actions aimed at improving the energy efficiency index PUE (Power Usage Effectiveness), whereby the consumption of electrical energy of the Centre was reduced by 13%. Likewise, computing and data storage elements technically and economically amortised, were updated, increasing the availability of services and reducing operational costs.

In the area of communications, the “Galician Science and Technology Network” (RECETGA) put into production the first sections of dark fibre. Thus the regional network backbone and its access to the Spanish NREN, RedIRIS, now have a bandwidth of 10 Gbit/s. This technological upgrade of RECETGA was carried out in collaboration with the Regional Director General for RTD of the Xunta de Galicia, and RedIRIS. We approach the year 2012 with the commitment to continue optimizing the operational costs of the Centre, keeping a high level of service and closer collaboration with industry, a key link for innovation.

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CESGA Annual Report 2011

2011 HIGHLIGHTS During

the year 2011, CESGA has devoted special efforts to optimising and reducing the Centre’s operational costs, maintaining the level of service demanded by users, and increasing its participation in European projects.

As a result of the activities carried out throughout the year, the following noteworthy results have been obtained:

The number of computing hours executed rose 30%, reaching 26.8 million hours.

The number of user accounts increased by 6.9%.

Disk storage capacity was increased by 36%. Now 514 TB are available on disk.

The bandwidth of RECETGA’s new backbones multiplied by 10, with 10 Gbps available and having capacity for enlargement.

The Centre participates in 11 international projects, 8 of which are financed by the EU and 3 by private companies.

The third edition of “CESGA Computational Science Summer School” took place, involving 18 students

Second edition of the HPC Master of the University of A Coruña and University of Santiago de Compostela, in collaboration with CESGA, with 24 students enrolled

User scientific production rose by 15.8% reaching a total of 453 products. Most significant is the increase in scientific articles published (264) which grew by 30%.

CESGA signed seven new collaboration agreements with other institutions.

The reduction of operating costs primarily materialized in the optimisation of the Centre’s power consumption, through a reduction of 13% in PUE (Power Usage Effectiveness).

To maintain the level of response to users’ demands, investments were carried out for the following infrastructures upgrade:

Computing infrastructure:

a new server with 1,200 state of the art technology processor cores was installed.

New computing services: three relevant new services were put into production:

Oceanographic numerical forecast model for the IBI (Iberian, Biscay, Ireland) Area associated to the MyOcean Project for the Spanish Port Authority (PdE). A new numerical model, ROMS, was put into production for the Galician weather forecast services, MeteoGalicia. A private Cloud computing service for simulation and HPC was launched.

Data storage: 136TB installation, including 600GB of solid state disks (SSD)

Network security: upgrading servers, firewalls and network components. Also, the first permanent IPv6 services were put in production.

Communications:

with the commissioning of the RECETGA NOVA first sections, 10 Gbps supported on dark fibre, and deployed jointly with RedIRIS Nova.

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CESGA Annual Report 2011

MISSION STATEMENT The •

mission of CESGA is:

Thus, the Centre’s main functions are:

to provide high performance computing and advanced communications resources and services to the scientific community of Galicia and to the Spanish National Research Council (CSIC) as well as to institutions and enterprises with research, technology development, and innovation activity, and

to supply high performance computing and advanced communications services to users,

to manage the Science and Technology Communications Network of Galicia, RECETGA,

to promote and conduct high quality research in Computational Science in close collaboration with the research community of Galicia as well as other regions or countries around the world thereby contributing to the advancement of science, the transfer of technology to industry and administrations, and, as a consequence, the wellbeing of society as a whole.

to promote and develop cooperation between companies and institutions,

to promote the use of innovative ICT, and

to conduct research in Computational Science.

CESGA FUNCTIONAL AREAS

HPC, HTC, GRID and CLOUD COMPUTING RESOURCES

SERVICES

e-LEARNING & COLLABORATION TOOLS RTD PROJECTS

HPC, HTC Servers,

Code Optimisation

Viability Analysis

GRID Servers, Cloud Servers,

Problem Definition

Proposal Development

Scientific Software Applications

e-Learning Platform,

User Support...

Project Negotiation

“AULA CESGA”,

RESOURCES

SERVICES

Storage Servers

Critical Storage

...

TRAINING (EDUCATION)

Systems Workshops and Training

COMMUNICATION NETWORK

DNS, Hosting, Mail Servers, Mailing

Technology

List, FTP, News,

Network of Galicia

Computational Science Summer School

DISSEMINATION Web, Publications, Scientific Conferences

Security Systems, Statics...

Implementation Hosting of Solutions

Room Network

KNOWLEDGE & TECHNOLOGY TRANSFER RESOURCES

SERVICES

Technology Transfer

Viability Analysis

Unit

Project writing ...

Presentations, Seminars,

Management,

Development

Partnership Formation

Video-conference, Proxycache, Network

Analysis

Courses for Users

Mirrors, Multicast, MCU / Gateway,

SERVICES

Access GRID,

SERVICES

Science and Communications

Network and

Consortium Creation

DATA STORAGE

RECETGA

e-Learning Room

Parallelisation

Management

RESOURCES

RESOURCES

...

GEOGRAPHIC INFORMATION SYSTEMS RESOURCES

SERVICES

Map Servers,

Analysis

Geographical

Development

Data Bases

Deployment Hosting of Solutions

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CESGA Annual Report 2011

BOARD OF TRUSTEES

OF CESGA FOUNDATION

Data as of 31/12/2011

CESGA’S WORKFORCE IS OUR MOST VALUABLE ASSET

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CESGA Annual Report 2011

CESGA FOUNDATION

ORGANISATIONAL CHART

CES ESG GA’s PE PERSONNEL: Co Contr tra acts in in 20 2011 ACADEMIC TRAINING LEVEL

NUMBER

MALE

FEMALE

PhD (6 Year Higher Ed. + Dissertation)

11

10

1

5 Year Higher Ed. Degree

29

18

11

3 Year Higher Ed. Degree

8

5

3

Secondary Ed. & Technical Schools (2 Year Degree)

9

6

3

Other

2

2

0

TOTAL

59

41

18

19% of the Staff holds a Ph.D.

Data as of 31/12/2011

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CESGA Annual Report 2011

FINANCIAL INFORMATION The

following is a detailed description of CESGA Foundation accounts for the fiscal year 2011. CESGA’s main sources of operational income in 2011 came from the Galician Regional Government (Xunta de Galicia), the Spanish National Research Council (CSIC), the Spanish Ministry for Science and Innovation (MICINN), and from the European Commission. Of a total operational income in excess of 8.5 million euros, more than 3.6 million were applied for amortization of equipment and infrastructures in 2011.

2011 OPERATIONAL INCOME

22.18%

Galician Government

CSIC

51.33%

Spanish Government

16.60%

European Comission

Other

2.86%

7.01%

2011 OPERATIONAL EXPENSES

21.49% Personnel

44.12%

Current expenses & taxes

Amortisation

34.38%

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CESGA Annual Report 2011

2011 FINANCIAL ACCOUNTS

2011 OPERATIONAL INCOME

GALICIAN GOVERNMENT

CSIC

Services to User Community

1,367,085.00

1,138,550.00

Competitive Projects

526,991.80

Finnancial and others

SPANISH GOVERNMENT

EUROPEAN COMISSION

598,687.37

244,687.37

279,004.53

1,894,076.80

1,417,554.53

TOTAL

2,505,635.00

Applied for amortization

TOTAL

OTHER

598,687.37

244,687.37

112,747.40

1,482,826.95

612,425.61

891,430.14

3,657,095.85

3,657,095.85

4,382,268.86

8,536,987.94

2011 EXPENSES

2011 EXPENSES

Personnel

1,788,132.67

Current expenses & taxes

2,860,900.93

Amortisation

3,671,389.49

TOTAL

8,320,423.09

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CESGA Annual Report 2011

EXTERNAL SERVICES

PROVIDED BY DEPARTMENT

CESGA

provides a varied repertoire of services to researchers and innovators users as well as to industry, administrations, and research institutions. Here we present a list of the external services offered by each department.

Systems Department

High Performance Computing (HPC)

ScientiďŹ c Applications & Projects Department Scientific computing

High Throughput Computing (HTC)

Technical support (parallelisation, tuning, debugging, porting, algorithms)

GRID Computing

Training

Cloud Computing for HPC

RTD & Innovation Project design and management

User technical support

Project partnering

Data Centre auditing and advanced services

Project grant search

Network Communications Department

Knowledge & Technology Transfer Department

Centre connection: analysis and connection plan

Project design and management

Communications consulting: connectivity, security, and advanced services

Project partnering

Project partnering

Training

Web hosting (contents of interest for researchers) Videoconferencing

Project partner search

Management (e-mail, web, mailing lists, news, ftp, firewalls, security, virtualization...)

HPC advanced services Voice communications and videoconferencing management IP address management DNS administration User support Management of new services (IPv6, multicast, mobility...)

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Technology transfer advanced services


CESGA Annual Report 2011

Geographical Information Systems Department

Collaboration Tools and e-Learning Department

Public Relations & Communication Department

GIS project design and management

Project design and management

PR services for researchers

GIS project partnering

Project partnering

Edition of scientific dissemination materials

Geo-referenced data production and analysis

Project grant search

Promotional space in CESGA’s media (Díxitos magazine, web & others)

Project partner search Digital map processing GIS application development

e-Learning platform for courses and events

GIS advanced services

Virtual classroom for webinars

GIS user training

Access GRID rooms

GIS platform

Multicasting of events

Cartographic service hosting

e-Learning advanced services

PR & communication advanced services for users and project partners Scientific conference and event organisation

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CESGA Annual Report 2011

QUALITY MANAGEMENT

SYSTEM

PROCESS FLOW CHART STRATEGIC PROCESSES Technological Observation

Technology Transfer

External & Internal Analysis

Problems & Opportunities Analysis

Quality Management System Improvement

Management Planning

VALUE PROCESS

e-Learning & Collaboration Tools

Computing

Technology Transfer Storage

GIS Stakeholder Management

Stakeholder Feedback

Promotion and Dissemination

Networking

Creativity Analysis & Selection of Ideas

Acquiring & Contracting

16

Infraestructures & Facilities Management

Project Design and Development

Human Resource Management

R&D&i Results Management

Funding Search

Administrative Management

Security


CESGA Annual Report 2011

Quality Management System

During

2011, CESGA Foundation renewed again the certification of quality, ISO 9001:2008, an updated version of the ISO9001:2000 that was originally obtained in December 2005. At that time, CESGA became the first supercomputing centre in Spain to hold such certification.

ISO 9001:2008 CERTIFIED

This certification was the culmination of intensive work related to the application of the norm, as well as to the continued improvement of the internal processes and procedures with the aim of increasing the quality of the services provided to users.

UNE 166002 CERTIFIED

During the specific year in which the certification was in place, CESGA was audited three times with successful results. Two of them were internal audits performed by external auditors and the other was the periodic external auditing process. In 2011, ongoing advances in the automating of all processes associated with quality control were made, in addition to improvements in the monitoring systems of the Centre (users, systems, applications, etc.) in accordance with the norm. CESGA obtained a new certification by March 2011: the UNE166002, related to research management, development, and innovation activities. Much work has been done to adapt the existing procedures and to create new ones that can describe precisely the RTD and innovation activity developed by CESGA’s personnel. CESGA’s quality management system now comprises of these two certifications assuring an outstanding level of quality in CESGA’s internal and external business processes.

User satisfaction levels keep scoring high

Every

year, CESGA attempts to measure user satisfaction levels with regard to the technical solutions and support services provided by the Centre’s staff and resources. Since we first started taking these measurements in 2007, user satisfaction levels have remained high, as indicated by the data collected from the survey. Users are asked to value their perception of the quality of services on a scale ranging from 1 (very poor) to 5 (excellent). Year after year, users have marked their perceived quality of services on the high end

of the scale (consistently above the 4.2 mark). In 2011, users reported satisfaction levels that scored higher than in the previous year, reaching a 4.6 mark. We would like to express our deepest appreciation to our user community for their participation in these surveys. The comments we receive from users through such surveys are most useful in our attempt to constantly ameliorate and permanently maintain updated services, thereby demonstrating the highest standards of quality.

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CESGA Annual Report 2011

CESGA User Technical Helpdesk Service Requests in 2011

USER SUPPORT ACTIVITY 2011

Most

often, users interact with CESGA’s technical helpdesk personnel through e-mail or by phone. Either way, requests are kept track of through an automated request tracker application, called RT. Every time a user places a helpdesk service request, a ticket is opened in the RT application. This provides users and helpdesk personnel with an opportunity to track at all times how the request is being handled, which actions are taken, and when the actions are taken regarding the problem posed by the user.

AREA

NUMBER OF REQUESTS

Communications

410

Applications

326

Systems

688

Infrastructures

60

GIS

32

Requests are categorized according to the type of service solicited and the technnical area involved in the provision of a solution. The table on the right summarises the amount of service requests attended in 2011, categorized by service type.

e-Learning

User satisfacction with services provided in 2011

CESGA

conducts a yearly survey to collect data relating to user satisfaction levels with the different services. It also requests user reections and thoughts on how to improve services to them. To conduct this user satisfaction survey, an on-line questionnaire is made available for all users to declare their level of satisfaction with services and provide their views and insights on how to improve them. In order to encourage users to express whatever negative views they may have, answers are automatically collected anonymously. Here we account for the 2011 survey results.

18

1.879

General

21

TOTAL

3.416

HPC Services User Satisfaction Levels

Questions

related to user satisfaction levels with computing, storage, and related support services were posed to 525 active user account holders. A total of 182 answers were collected through the 2011 survey (a 34.66% response rate). Satisfaction levels expressed through the survey scored high across all dimensions. The following pie charts summarize the results of this survey.

Computing

Storage

Support

mean 4,5

mean 4,5

mean 4,6


CESGA Annual Report 2011

USER SATISFACTION LEVELS KEEP SCORING WELL ABOVE AVERAGE

Recetga Network Services and IT Services User Satisfaction Levels Questions related to user satisfaction levels with RECETGA network connectivity, RECETGA network services, and network support helpdesk services were posed to 72 contact persons in the different labs and centres that RECETGA interconnects or in the institutes and organisations that use IT services provided by the Communications Department. A total of 19 persons completed the survey which represents a 26.4% response rate. RECETGA and IT Service user satisfaction factors received high scores. The following pie charts summarize the results of the survey.

Connectivity

IT Services

Support

mean 4,5

mean 4,2

mean 4,5 19


CESGA Annual Report 2011

COMPUTING USERS

SCIENTIFIC PRODUCTION

SCIENTIFIC PRODUCTION REPORTED BY CESGA USERS IN 2011

300 300

250 250

200 200

150 150

100 100

50 50

00 2003

2004

2005

2006

ScientiямБc Journals Articles Master Theses / Post Grad. Projects

20

2007

2008

Presentations at Conferences Books / Chapters

2009

2010

Ph.D Dissertations

2011


CESGA Annual Report 2011

Users published

264

ScientiямБc Articles

DISTRIBUTION OF ALL USERS SCIENTIFIC PRODUCTION BY YEAR

2003

2004

2005

2006

2007

2008

2009

2010

2011

107

134*

147

154

208

225

218

245

296

ACCEPTED / IN PRESS

8

20

16

26

19

21

24

22

12

SUBMITTED

29

26

27

23

24

31

14

20

20

PUBLISHED

70

91

104

105

165

173

180

203

264

CONFERENCE PRESENTATIONS

52

72*

65

105

101

148

160

121

137

DOCTORAL THESES

21

32

24

18

18

20

14

10

15

DEFENDED

4

5

9

10

11

10

10

7

8

PRESENTED

-

-

-

3

5

1

-

-

1

IN PROCESS

17

27

15

5

2

9

4

3

6

9

12

14

5

10

14

12

7

1

DEFENDED

4

5

13

3

8

10

12

7

1

IN PROCESS

5

7

1

2

2

4

-

-

-

NA**

NA**

5

4

3

9

13

5

4

ACCEPTED / IN PRESS

NA**

NA**

4

1

1

1

2

2

-

SUBMITTED

NA**

NA**

1

-

2

-

-

-

-

PUBLISHED

NA**

NA**

-

3

-

8

11

3

4

194

256

260

301

351

416

417

391

453

SCIENTIFIC ARTICLES

MASTER THESES / POST GRAD. PROJECTS

BOOKS / CHAPTERS

TOTAL

TOTAL INCLUDES CSIC, UDC, USC, UVIGO, ICTS, IEO, UIB, FPGMX, PdE, MeteoGalicia, AND CESGA. * 8 PUBLICATIONS & 16 CONFERENCES WITH AUTHORS FROM MORE THAN ONE INSTITUTION. ** NA: NOT AVAILABLE.

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CESGA Annual Report 2011

CSIC users published

113

Scientific Articles

Galician Universities users published

137

Scientific Articles

DISTRIBUTION OF SCIENTIFIC PRODUCTION DECLARED BY USERS FROM CSIC AND GALICIAN UNIVERSITIES

CSIC

UDC

USC

UVIGO

129

32

76

42

ACCEPTED / IN PRESS

5

1

3

2

SUBMITTED

11

5

2

-

PUBLISHED

113

26

71

40

CONFERENCE PRESENTATIONS

47

8

43

18

DOCTORAL THESES

2

7

3

3

DEFENDED

1

2

2

3

PRESENTED

-

-

1

-

IN PROCESS

-

5

-

-

-

-

1

-

-

-

1

-

1

1

1

-

ACCEPTED / IN PRESS

-

-

-

-

PUBLISHED

1

1

1

-

-

-

2

-

181

48

124

63

SCIENTIFIC ARTICLES

MASTER THESES / POST GRAD. PROJECTS

DEFENDED BOOKS / CHAPTERS

OTHER TOTAL

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CESGA Annual Report 2011

COMPUTING USERS Most Active Users in 2011 by Institution USER

DEPT / CENTRE

CPU HOURS USED

UNIVERSIDADE DE SANTIAGO DE COMPOSTELA (USC).............................................................................................................................................................................. Ángel Piñeiro Guillén Applied Physics 660,972 David Serantes Ábalo

Applied Physics

389,987

Gonzalo Míguez Macho

Condensed Matter Physics

303,997

Pablo Trigo Mouriño

Organic Chemistry

289,342

Juan Ángel Lorenzo del Castillo

Electronics & Computer Science

250,122

Emilio José Lence Quintana

Organic Chemistry

240,479

UNIVERSIDADE DA CORUÑA (UDC)...................................................................................................................................................................................................................... Daniel Rivero Cebrián Information & Communication Technologies 668,275 Francisco Romero Porta

Information & Communication Technologies

613,998

Pablo Mesejo Santiago

Information & Communication Technologies

318,451

Alberto Alvarellos González

Information & Communication Technologies

285,898

Daniel Rodríguez Ramos

Chemistry, Physics & Chemical Engineering I

252,688

Oscar Ibáñez Panizo

Information & Communication Technologies

108,011

UNIVERSIDADE DE VIGO (UVIGO)........................................................................................................................................................................................................................ Olalla Nieto Faza Organic Chemistry 601,538 Juan Antonio Añel Cabanelas

Applied Physics

529,297

Martín Rodríguez Pérez

Organic Chemistry

244,955

Rosana Álvarez Rodríguez

Organic Chemistry

159,853

Ángel Rodríguez de Lera

Organic Chemistry

154,603

Sonia Álvarez Barcia

Analytical & Food Chemistry

138,134

SPANISH NATIONAL RESEARCH COUNCIL (CSIC)............................................................................................................................................................................................ Lucas Fernández Seivane Centro de Investigación en Nanomateriales y Nanotecnología 1,994,922 Jorge Sánchez Dolado

Unidad de Materiales Nanoestructurados, Labein-Tecnalia

1,441,479

Miguel Ángel Fortuna Alcolado

Estación Biológica de Doñana

763,003

Alexandre Zanchet

Instituto de Física Fundamental

591,080

Octavio Roncero Villa

Instituto de Física Fundamental

505,497

Javier Carrasco

Instituto de Catálisis y Petroleoquímica

364,347

SPANISH PORT AUTHORITY - Puertos del Estado (PdE)............................................................................................................................................................................... Marcos García Sotillo Oceanographic Forecasting 295,537

MeteoGalicia – XUNTA DE GALICIA WEATHER SERVICE (GALICIAN REGIONAL GOVERNMENT).................................................................................................... Vicente Pérez Muñuzuri MeteoGalicia: Numerical Research & Forecast 325,001

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CESGA Annual Report 2011

NUMBER OF ACTIVE USER ACCOUNTS

The

FinisTerrae and SVG, the later having increased its capacity, had 430 and 422 active user accounts respectively. The SVG cluster increased by 85 from the previous year and FinisTerrae by 19. This does not take into account GRID projects users, which belong to national and international institutions present in the different GRID initiatives in which CESGA participates (Spanish e-Science Network -RedIRIS-, IBERGRID, European projects as National GRID Initiative, RETELAB, CYTEDGRID, EGI-Inspire, and regional projects as FORMIGA CLOUD and G-FLUXO). The increase in capacity in the SVG cluster probably motivated that more users started to work with it.

number of active user accounts (that is, users with signiďŹ cant CPU time consumption throughout the year) continued to grow during 2011. User accounts associated with CSIC rose from 121 to 141. Active user accounts from Galician Universities experienced an increase also from 290 to 299. The total number of active user accounts, including CSIC, Galician Universities, and other institutions, increased by 31, growing from 448 in 2010 to 479 in 2011. The bar chart below takes into consideration active user accounts linked to projects in which CESGA participates.

479

ACTIVE USER ACCOUNT EVOLUTION BY INSTITUTION PER YEAR, 2000 - 2011

500

Active User Accounts

Active User Accounts in 2011

400

300

200

100

0 2000

2001

2002

2003

Other

2004

CSIC

2005

2006

2007

Galician Universities

2008

2009

Total

* Other includes Technology Centres, CICA, Hospitals, IEO, UCM, UIB, MeteoGalicia, PdE, ICTS... (GRID users are not included in this chart).

24

2010

2011


CESGA Annual Report 2011

DISTRIBUTION BY INSTITUTIONS OF THE CPU TIME CONSUMED IN ALL SYSTEMS

All

user institutions increased the demand of CPU time with respect to the previous year. There was a 30.1% increase in the number of hours used. USC and CSIC registered the greatest number of computing hours used. USC consumed 19% of the available hours and increased the number of CPU hours used from 4.4 million to 4.6 million. CSIC consumed 42.7% in 2011. As a whole, the three Galician Universities represent 40.3% of the total consumption. The projects and services in which CESGA participated were responsible for 13% of the hours consumed, including GRID and Cloud services. ICTS projects consumed 2.5 million hours.

% CPU TIME USE DISTRIBUTION BY INSTITUTION IN 2011

25


CESGA Annual Report 2011

CPU DISTRIBUTION BY RESEARCH AREA

The

computing time related to Computational Physics Research, represented 37.8% of the total consumption (up from previous year ďŹ gure of 36.6%), surpassing Biochemical Modeling for the third year in a row, which represents 27.3% (7.3% less than in 2010). These two areas together accounted for 65.1% of the total hours consumed.

CPU USE DISTRIBUTION BY RESEARCH AREA, 2000 - 2011

26


CESGA Annual Report 2011

CPU USAGE DISTRIBUTION BY INSTITUTION AND MACHINE

This

barchart shows which of the systems were most demanded by each of the institutions that use the computing servers at CESGA. It can be easily appreciated that CSIC researchers mainly utilized the FinisTerrae server, registering 53.1% of CPU hours used on FT, while the SVG server was shared mainly by the researchers of the Universities of A Coru単a and Santiago de Compostela.

CPU USAGE DISTRIBUTION BY INSTITUTION AND MACHINE IN 2011

27


CESGA Annual Report 2011

GRID ACTIVITY

CESGA’s

technical team is involved in the development of automated tools to facilitate the operation of the European Grid Iniciative (EGI) infrastructure. Technicians at CESGA are working on the consolidation of the Universal Middleware Distribution (UMD) as the software distribution for EGI, and the development of middleware for parallel computing in the Grid. Through these and other activities, CESGA contributes to the deployment and operation of several Grid initiatives (Spanish e-Science Network, IBERGRID, National GRID Initiative, CYTEDGRID, EGI-Inspire), including the largest distributed computing infrastructure in production today, the European Grid Infrastructure.

161

User Accounts on CESGA Grid node

1,095 K CPU hours on CESGA GRID node

2,050 K CPU hours on other GRID nodes

28

Thus in 2011, in addition to providing Grid knowledge, technical developments and support, CESGA focused its efforts in Grid accounting and monitoring, software quality verification, migration to a virtualized cloud infrastructure and coordination of IBERGRID operations. CESGA also provides computing nodes to the Grid. In 2011 there were 161 grid user accounts running jobs at CESGA Grid node. The number of CPU hours offered to these users was 1,095,000 hours. Users holding CESGA accounts benefited from the use of 2,050,317 hours on other nodes of this distributed infrastructure which as a whole provided computing services for more than 1,700 million hours.

CPU USAGE DISTRIBUTION BY VIRTUAL ORGANISATION ON CESGA GRID NODE IN 2011


CESGA Annual Report 2011

CSIC USERS 2009 - 2011

CSIC CENTRES

Research Group

# active user accounts 2009

CPU hours used

2010

2011

2009

52,430

2010

2011

NATURAL RESOURCES AREA Evolutionary Biology. Integrative Ecology Group

4

7

8

Evolution of Relations plant-animal

1

4

4

170

2,590

4,243

Conservation Genetics

7

8

8

98,629

100,61 1

23,659

Group of Boats. Evolutionary Ecology Department

1

3

3

0

243

235

Institut Mediterrani d’Estudis Avançats (IMEDEA)

PANCODING

1

1

1

11,416

8

5,595

Centre d’Estudis Avançats de Blanes (CEAB)

Operational Oceanography

2

2

2

56,585

104,292

48,194

0

0

1

0

0

2,026

0

2

0

0

165

Estación Biológica de Doñana

Unidad Mixta de Investigación Ecology & Evolution Department en Biodiversidad (UO-CSIC-PA) Museo de Ciencias Naturales

Biodiversity & Evolutionary Biology Department

0

210,856

787,003

MATERIAL SCIENCE & TECHNOLOGY AREA Instituto de Ciencia de Materiales de Barcelona (ICMAB)

Materials’ Electronic Structure

12

13

13

1,511.258

1,663.697

1,054.909

Theory Simulation of Materials Department

4

4

4

726,991

1,030.245

176,172

Molecular Nanoscience & Organic Materials

1

1

1

440

11,383

1,283

Organic Chemistry

1

1

1

71,391

46,988

12,220

Chemistry of Organometallic Compounds

1

3

3

394

21,382

41,044

Chemistry / Organic Synthesis Group Stereoselective

1

1

1

98,746

142,833

2,910

Group of Synthesis Chemistry from La Rioja

2

2

2

34,992

30,792

2,157

Thermal Properties & Molecular Magnetism

0

0

1

0

0

17

Research Dep. 2; Chemistry of Coordination & Homogeneus Catalysis

0

0

1

0

0

2,886

FQM282

1

1

1

365,611

0

271,349

Surfaces, Interlayer & Fine Layer

2

2

2

288,657

106,077

3,306

Unidad Asociada CSIC-LABEIN

Nanostructured Materials Unit

1

1

1

421,571

24,343

1,441.479

Instituto de Ciencia y Tecnología de Polímeros (ICTP)

Macromolecular Chemistry

1

1

1

45,630

40,810

0

Instituto de Ciencia de Materiales de Aragón (ICMA)

Instituto de Ciencias Materiales de Sevilla (ICMS)

29


CESGA Annual Report 2011

CSIC USERS 2009 - 2011

CSIC CENTRES

Research Group

# active user accounts 2009

2010

CPU hours used

2011

2009

2010

2011

4

358,816

98,621

126,597

1

85

411

1

0

643

267,830

MATERIAL SCIENCE AND TECHNOLOGY AREA Centre d’Investigació en Nanociéncia i Nanotecnologia (CIN2) Barcelona

Instituto de Ciencia de Materiales de Madrid (ICMM)

Centro de Física de Materiales de San Sebastián

CIN Theory and Simulation

2

Nanophononics & Nanophotonics Group

3

1

2

Materials Simulation Group

0

2

2

Interfacial Theory & Growth

4

5

8

0

643

267,830

Polymers & Soft Matter Group

0

0

5

0

0

257,330

Nano-Bio Spectroscopy Group

0

0

1

0

0

24,760

10,566

13

SOCIAL SCIENCE AND HUMANITIES AREA Instituto de Análisis Económico (IAE)

Economic Analysis

2

1

1

16,821

CHEMICAL SCIENCE AND TECHNOLOGY Instituto de Investigaciones Químicas

Department of Inorganic Chemistry & Catalysis

1

1

1

15,895

81,884

105,873

Group of Carbohydrates

1

2

2

1,830

231,141

146,350

Instituto de Catálisis y Petroquímica

Fundamental & Applied Catalysis Group

1

1

2

197,777

17,391

292,600

Modelling for Theorical Catalysis

0

0

2

0

9

443,602

Computational & Theoretical Chemistry

5

4

7

178,764

18,553

9,731

Chemotherapy

2

1

2

1,369

0

313,388

Chemotherapy / Cheminformatics

0

0

1

0

0

47,483

Free radicals & Computational Chemistry Lab

4

1

4

65,052

0

39,195

Natural Products

3

4

6

3,961

11,644

350

Biological Organic Chemistry

1

1

1

55,453

50,402

19,464

Texture of Materials for Energetic Applications

2

0

2

46,099

0

0

1

1

1

0

1,211

0

0

0

2

0

Instituto de Química Avanzada de Cataluña Instituto de Química Médica

Instituto de Química Orgánica General

Instituto Nacional del Carbón (INCAR)

Laboratorio de Investigación en Tecnologías de la Combustión

Instituto Nacional del Carbón (INCAR)

30

Numerical Fluid Dynamic Group; Area of Fluid Mechanics

0

16,342


CESGA Annual Report 2011

CSIC USERS 2009 - 2011

CSIC CENTRES

Research Group

# active user accounts 2009

CPU hours used

2010

2011

2009

2010

2011

1

0

1

39

1

1

Department of Atomic Physics & Molecular Theoretical

10

7

13

1,372.619

1,964.215

1,439.458

Mathematics

4

8

10

483,848

1,027.687

252,515

Instituto de Física Teórica

Theoretical Physics

1

1

2

188,009

0

806

Instituto de Investigación en Inteligencia Artificial

Multy-Agent Systems

3

4

5

33,052

287,430

75,399

Instituto de Ciencias del Cosmos (CSIC-IEEC)

Galaxy Formation Group

1

1

1

1,980

12,741

0

Molecular Physics Department

2

2

2

203,423

508,128

143,697

Theoretical Chemistry & Physics Department

4

4

4

380,727

296,781

108,483

Macromolecular Physics

1

1

1

487

149,984

52,665

Instituto de Física Interdisciplinar y Sistemas Complejos (IFISC)

Interdisciplinary Physics & Complex Systems

0

0

1

0

0

190,811

Instituto de Microelectrónica de Madrid (IMM-CNM)

Epitaxy of Molecular Beams Group

599

0

1,666

42

0

PHYSICS SCIENCE AND TECHNOLOGY AREA Instituto de Física de Cantabria

Instituto de Matemáticas y Física Fundamental

Instituto de Estructura de la Materia

Distributed Computing

1

1

1

BIOLOGY AND BIOMEDICINE AREA Centro Andaluz de Biología Molecular y Medicina Regenerativa (CABIMER)

Centro de Investigaciones Biológicas (CIB)

Centro Nacional de Biotecnología

Cell Therapy & Regenerative Medicine

2

Structure and Function of Proteins

1

Group of Nuclear Magnetic Resonance

1

Structural Biology of Host-Pathogen Interactions

0

0

Macromolecular Structure Department

4

1

2

16,270

0

0

Adenovirus Structure

2

1

2

228,972

649,222

328,584

Scientific Computing Service

0

1

1

0

134

2,674

1

1

1,797

1

1

19,849

0

0

4

4

235

322,103

185,537

1

0

0

4,446

31


CESGA Annual Report 2011

CSIC USERS 2009 - 2011

CSIC CENTRES

Research Group

# active user accounts 2009

CPU hours used

2010

2011

2009

2010

2011

39,779

144,858

192,186

69

0

0

BIOLOGY AND BIOMEDICINE AREA Instituto Cajal

Neurobiology of Development

2

2

2

Centro Biol贸gico Molecular Severo Ochoa

Rationa Design of Enzymes-Bioweb

1

0

1

2

3

4

106,594

117,953

160,096

1

1

1

0

1

158

AGRICULTURE AND SCIENCE AREA Estaci贸n Expermiental del Zaidin

Environment Chemistry & Earth Sciences / Theoretical Chemistry & Molecular Modelling

OTHER Secretar铆a General Adjunta de Inform谩tica

32

Computing Technical Centres


CESGA Annual Report 2011

UNIVERSITY USERS 2009 - 2011

CENTRES

Research Group

# active user accounts 2009

2010

2011

CPU hours used 2009

2010

2011

UDC · UNIVERSIDADE DA CORUÑA Escola Universitaria Politécnica Superior

Escola Técnica Superior de Arquitectura

Facultade de Ciencias

Facultade de Informática

Marine & Oceanic Engineering

2

2

3

1,262

3,142

26

Industrial Engineering

0

1

1

0

4,031

5,670

Shipbuilding

0

1

1

0

12

4

Construction Technology

1

0

1

28

0

0

Animal Biology

0

2

3

0

547

Molecular Biology

1

1

1

0

4

Chemistry Physics & Chemistry Engineering

9

8

9

373,979

242,265

349,852

Fundamental Chemistry

9

10

11

1,243.135

959,547

2,065.955

Computing

1

2

2

0

28,956

5,498

Electronics & Systems

16

16

19

315,123

26,453

31,501

Information & Communications Technologies

25

14

23

1,243.135

959,547

2,065.955

0

1,917

665 10,767

USC · UNIVERSIDADE DE SANTIAGO DE COMPOSTELA Facultade de Farmacia

Facultade de Física

Facultade de Matemáticas

Facultade de Química

1

Organic Chemistry

0

1

0

Electronics & Computing

15

21

21

25,473

301,911

571,532

Applyed Physics

20

19

25

1,071.058

1,323.740

1,371.367

Physics of Condensed Matter

15

15

19

1,906.341

994,681

985,210

Particle Physics

11

8

10

134,096

75,191

9,453

Algebra

1

0

1

574

0

0

Applied Mathematics

4

5

4

866

5,792

1,125

Physical Chemistry

20

20

24

721,073

644,657

1,290.42

Organic Chemistry

30

26

32

490,937

1,000.213

853,101

191,252

21,933

23,114

0

0

25

Instituto de Medicina Legal

Legal Medicine

3

3

3

Unidade de Medicina Molecular

Molecular Medicine Unit

0

0

1

33


CESGA Annual Report 2011

UNIVERSITY USERS 2009 - 2011

CENTRES

Research Group

# active user accounts 2009

2010

2011

CPU hours used 2009

2010

2011

UVIGO · UNIVERSIDADE DE VIGO E.T.S. de Enxeñeiros Industriais

1

0

1

1

883

0

340

2

2

0

23,205

52,809

5

4

285

1,354

6,075

1

1

1

3

552

537

Biochemistry, Genetics & Inmunology

2

0

1

354

0

0

Bioinformatics & Molecular Development Group

0

1

2

0

29

23,046

Facultade de Ciencias de Ourense

Applied Physics

0

0

2

0

0

3,061

Facultade de Ciencias do Mar

Applied Physics

12

7

15

690,661

257,601

554,021

Analytical & Food Chemistry

11

9

11

659,075

301,182

356,308

Physical Chemistry

6

9

10

168,684

260,930

151,111

Inorganic Chemistry

1

4

1

3,321

113

61

Organic Chemistry

13

20

24

803,162

14,085

1,685.595

E.T.S. de Enxeñeiros de Telecomunicación

E.U. de Enxeñería Técnica Industrial

Facultade de Bioloxía

Facultade de Química

34

Applied Physics (ETSEI)

0

Telematic Engineering

1

Applied Mathematics

0

Signal Theory & Communications

2

Computing Engineering & Design Department

0

0

340


CESGA Annual Report 2011

USERS FROM OTHER INSTITUTIONS 2009 - 2011

CENTRES

Research Group

# active user accounts 2009

2010

2011

CPU hours used 2009

2010

2011

FUNDACIÓN PÚBLICA GALEGA DE MEDICINA XENÓMICA - FPGMX FPGMX

Genomic Medicine

0

2

2

0

388,797

130,089

INSTITUTO ESPAÑOL DE OCEANOGRAFÍA - IEO Centro Oceanográfico de A Coruña - IEO

Ocean Modeling Group

1

2

6

14,159

35,312

38,482

Systems Modeling & Analysis

0

1

1

0

585

367

3

6

8

105,718

154,953

328,503

1

5

5

1,810

32,778

301,250

MeteoGalicia – XUNTA DE GALICIA MeteoGalicia Xunta de Galicia

Research & Numerical Forecasting / Weather Predictions

PUERTOS DEL ESTADO - PdE Puertos del Estado

Oceanographic Simulation

UNIVERSITAT DE LES ILLES BALEARS – UIB Universitat de les Illes Balears - UIB

Physics

2

2

2

42,200

21

0

Chemistry

0

1

1

5,401

24,348

18,090

0

0

10,969

UNIVERSIDAD COMPLUTENSE DE MADRID - UCM Universidad Complutense de Madrid

Chemistry Sciences

0

0

1

35


CESGA Annual Report 2011

ICTS

ACCESS PROGRAMME 2011

ICTS Access Programme 2011

Since

New Features

CESGA

2008, Finis Terrae was acknowledged by the Spanish Government as a “Unique Scientific and Technological Infrastructure” (ICTS). Thanks to this, remote access to the FinisTerrae Supercomputer and research visits to CESGA are possible for any researcher from EU countries. Throughout the ICTS programme, scientists from communities outside Galicia and CSIC can get access to CESGA resources for developing research projects, acquiring knowledge, or receiving training in technologies in use at the Centre. CSIC and users from Galicia can get higher priorities than they normally would or even exclusive access.

, aware of the difficulty posed to the researchers to estimate the calculation time needed to bring to a good end its activities, decided to offer the possibility of obtaining additional computing time to those activities that, during the period, require more computing time in order to complete. This extension was initially limited to a maximum of 20% of the total time granted to the project by assigning applicants by order of score and always subject to the availability of resources.

There exists a specific protocol described in detail in http://icts.cesga.es. After an external peer review process, an External Access Committee (EAC) grants access to CESGA resources to the best proposals received. In 2011, a total of 33 proposals (form a total of 41 applications received) were granted. 37 external reviewers participated in the evaluation process. Access requests during 2011 were almost entirely from Spanish research groups.

ICTS – 2011 Figures

Financing

The

overall quality of proposals received in 2011 was high. Nevertheless, 19.5% of the remote access requests could not be granted, mainly because the requested computational time greatly exceeded the available time and not due to reasons regarding scientific and/or technical quality. On the other hand, despite its good scientific and technological quality, 30% of the beneficiaries have had to reject access by not having specific founding for it in their projects. In these cases CESGA has those computing hours to allocate them to the next applicant by score order.

In

2011, and in contrast to the year 2010, CESGA has not been provided with specific financing to support the cost derived from ICTS accesses. Researchers belonging to the Galician public research system and to CSIC, accessed to computing time for free. This was not the case for researchers from other entities. Considering the importance of high quality research activities that need a singular scientific infrastructure as FinisTerrae, Cesga decided to assume the cost of projects qualified as “Excellent” by the External Access Comitee.

36

REMOTE ACCESS & RESEARCH VISITS MODALITY

APPLICATIONS

BENEFICIARIES ACCESSES

1

12

10

8

2

29

23

16

Total

41

33

24


CESGA Annual Report 2011

48%

Computing Time Granted

prioritised hours

More

than 3 million hours of computing time were granted in 2011. There were two types of allocated computation time as indicated below.

were guaranteed with the condition of having consumed them within the prescribed dates for each access period.

In 2011, there were 14 activities in the area of applications support. Additionally, a support technician was assigned to each research visitor according to the area of activity for the duration of the period of access.

52%

42% of the accesses correspond to follow-up activities, activities that were started in previous periods; therefore there have been necessary fewer support queries than in 2010, year in which ICTS activity started.

non-prioritised hours were to be used by the grantee once assigned prioritised hours were consumed as long as there were CPU hours still available that had not been used by the other applicants.

ICTS SCIENTIFIC PRODUCTION IN 2011

TYPE

ARTICLE

STATUS

TOTAL

Published

23

In press

1

Submitted

3

Presented

5

Forthcoming

1

GEOGRAPHICAL DISTRIBUTION OF ICTS USERS

CONFERENCE

17%

29%

8%

29% 4%

8%

4%

37


CESGA Annual Report 2011

ICTS executed activities in 2011

Centre

Department

CSIC

Centro de Física de Materiales de San Sebastián

Nano-Bio Spectroscopy group

Optical fingerprint of the intercalated cationic porphyrins on G4-DNA by means of Time-Dependent Density-Functional Theory

CSIC

Centro de Física de Materiales de San Sebastián

Nano-Bio Spectroscopy group

Ultrafast photo-induced phase transition in VO2: excitons and dynamics

CSIC

Centro de Física de Materiales de San Sebastián

Polymers and Soft Matter Group

Branch point motion in star polymers by molecular dynamics simulations

1

CSIC

Centro de Física de Materiales de San Sebastián

Polymers and Soft Matter Group

Simulation by means of ab-initio methods and molecular dynamics of confined polymers

1

CSIC

Instituto de Ciencias del Espacio (CSIC-IEEC)

Gravitational Waves Astronomy Group-LISA

Gravitational Waves from Binary Black Hole Mergers

3

CSIC

Instituto de Ciencias del Espacio (CSIC-IEEC)

Gravitational Waves Astronomy Group-LISA

Simulations of Binary Black Holes as Sources of Gravitational Radiation

3

CSIC

Instituto de Investigaciones Quimicas

Group of Carbohydrates

Simulations of molecular dynamics of complexes  glicosaminoglicano-protein

2

CSIC

Instituto de Investigaciones Quimicas

Group of Carbohydrates

Simulations of molecular dynamics of glicosaminoglicanos with experimental restrictions divided equally in the time ( MD-tar)

2

CSIC

Instituto de Matemáticas y Física Fundamental

Department of Theoretical Atomic and Molecular Physics

Reactive processes of astrophysicist interest and on nano metallic objects (II)

5

CSIC

Instituto de Matemáticas y Física Fundamental

Department of Theoretical Atomic and Molecular Physics

Reactive processes of astrophysicist interest and on nano metallic objects (III)

5

CSIC

Instituto de Matemáticas y Física Fundamental

Department of Theoretical Atomic and Molecular Physics

Reactive processes of astrophysicist interest and on nano metallic objects (IV)

5

CSIC

Instituto de Tecnología Química

Institute of Chemical Technology

Validation of Predictive Models Concentration/ Diffusion in Zeolites through Molecular Dynamics Techniques

38

Activity

Users 1

1

2


CESGA Annual Report 2011

Centre

Department

Activity

Hospitals

Galicia Public Foundation for Genomic Medicine

Dimerisation Studies of GPCRs through Molecular Dynamics simulations

2

ICTS

Escuela Técnica Superior Ingenieros Aeronáuticos (UPM)

Motor Propulsion and Thermo fluid dynamic

Presence access to CESGA facilities

1

ICTS

Escuela Técnica Superior Ingenieros Aeronáuticos (UPM)

Motor Propulsion and Thermo fluid dynamic

Development of numerical tools for the prediction of hydrodynamic and aero-acoustics instabilities

ICTS

Fundación IMDEA Energía

Thermo chemical Processes

Computational study by DFT methodology of new materials to the appraisement of CO2 by means of photochemical processes

ICTS

Fundación IMDEA Energía

Thermo chemical Processes

Computational study by DFT methodology of new materials to the appraisement of CO2 by means of photochemical processes

ICTS

Universidad de Las Palmas de Gran Canaria

SIANI

Algorithms performance assessment  of untangling and smoothing of tetrahedral meshes in parallel shared memory computer architectures

UDC

Facultade de Informatica

Electronic and Systems

Kernels Benchmarking and UPC language applications (2nd part)

4

UDC

Facultade de Informatica

Electronic and Systems

Kernels Benchmarking and UPC language applications (3rd part)

4

UDC

Facultade de Informatica

Electronic and Systems

Kernels Benchmarking and UPC language applications (4th part)

4

USC

Facultade de Fisica

Applied Physics

Comparative analysis of classic force fields for moleculardynamics simulations of membrane proteins

1

USC

Facultade de Fisica

Applied Physics

Comparative analysis of classic force fields for moleculardynamics simulations of membrane proteins (II)

Facultade de Ciencias do Mar

Applied Physics

Impact of solar forcing on future climate change using a chemistry climate model - continuation

HOSPITALS

UVIGO

Users

4

1

1

1

1

1

39


CESGA Annual Report 2011

COMPUTING INFRASTRUCTURE COMPUTING SERVERS

Different

architectures of high-performance computing systems are available for CESGA’s community of users. Depending upon the algorithms involved, users choose the computing architecture that is most appropriate for their needs. The 2011 highlights regarding computing servers are listed below:

26,8 million CPU hours.

Users employed more than

Efforts were undertaken to improve energy efficiency, reducing energy usage by

New computing and storage platforms were deployed: SVG and EMC2 VNX.

13%.

The computing servers available to users in 2011 appear in the table below:

HIGH PERFORMANCE COMPUTING SERVERS SERVERS FinisTerrae

YEAR INSTALLED 2008

ARCHITECTURE

PROCESSORS, MEMORY, PEAK PERFORMANCE

SMP (NUMA) CLUSTER

2,580 CORES, 20 TB, 16 TFLOPS

HTC SERVERS INTEGRATED IN THE GALICIAN VIRTUAL SUPERCOMPUTER (SVG) SERVERS

YEAR INSTALLED

ARCHITECTURE

PROCESSORS, MEMORY, PEAK PERFORMANCE

SVG

2004

DISTRIBUTED PC CLUSTER

COMPAQ BEOWULF

2002

BEOWULF CLUSTER

16 CPU, 8 GB MEMORY, 16 GFLOPS

SVG DELL

2004

PC CLUSTER

80 CPU, 80 GB MEMORY, 512 GFLOPS

SVG BLADES

2006

BLADE CLUSTER

292 CORES, 148 GB MEMORY, 2,227 GFLOPS

SVG 2011

2011

HP SL

1,200 CORES, 2,400 GB MEMORY, 10,240 GFLOPS

50 CPU’s, 0.5-1 GB MEMORY CPU, 9.9 GFLOPS, 110 CPU, 300 GFLOPS

SERVERS FOR PROJECTS SERVERS

YEAR INSTALLED

ARCHITECTURE

PROCESSORS, MEMORY, PEAK PERFORMANCE

CLOUD PLATFORM

2009

PC CLUSTER

324 CORES, 576 GB MEMORY, 16 TB DISK

eIMRT

2009

2 NODES

4 CORES, 8 GB MEMORY, 770 GB DISK

SmartLM

2009

1 NODE

1 CPU, 1 GB MEMORY, 160 GB DISK

SIFI-GALICIA

2008

1 NODE

2 CPU, 2 GB MEMORY

RETELAB

2008

PC CLUSTER

32 CORES, 32 GB MEMORY, 288 GB DISK

RGB

2009

1 NODE

8 CORES + 1 GPU tesla, 12 GB MEMORY, 146 GB DISK

SERVERS FOR PROJECTS

40

SERVERS

YEAR INSTALLED

ARCHITECTURE

LHCb-USC

2002-2008

PC CLUSTER

339 CORES, 312 GB MEMORY, 1,600 GFLOPS 2 QUAD-CORE P.U. INTEL X5,520 NEHALEM, 12 GB MEMORY, 146 GB DISK, 1 GPU TESLA C 1,060 288 CORES, 576 GB MEMORY, 2,534 GFLOPS

RGB

2009

PC CLUSTER

RGB

2011

HP SL

PROCESSORS, MEMORY, PEAK PERFORMANCE


CESGA Annual Report 2011

PEAK PERFORMANCE

PEAK PERFORMANCE EVOLUTION AT CESGA (in GFLOPS*)

35,936 36,000

x10,278 25,696 25,696

26,000 25,000 24,000 23,000 22,000

21,000

21,000 20,000 19,000 18,000 17,000 16,000

7,500 6,000 6,500 6,000 5,500 5,000

x 15.5

4,500

4,184.5

4,000 3,500 3,000 2,500

x 10.5

2,000

1,957.5

1,500 867.5

1,000 500 YEAR

2.5

2.5

2.5 2.5

93

94

95

2.5 26.2 2.5 2.5

36

36

96

99

00

97

98

1,379.5

45.9 125.9 01

02

03

04

05

06

07

08

09

2010

2011

* 1GFLOPS= 1,073,741,824 (ямВoating point operations per second)

41


CESGA Annual Report 2011

EVOLUTION OF CPU CONSUMPTION

During

2011, the FinisTerrae system and the SVG cluster were the main available servers at CESGA. The number of hours consumed increased signiďŹ cantly from 20,541,097 hours in 2010 to 26,856,100 hours in 2011, incrementing the total by 30%.

CPU TIME USAGE EVOLUTION IN HOURS, 2003 - 2011

26.8 million hours in 2011

Million hours 30

26.856.100 25

20.541.097 20

19.467.752

15

13.827.142

10

5

772.840

2003

42

1.418.991

2.033.015

2.485.095

2.285.570 2004

2005

2006

2007

2008

2009

2010

2011


CESGA Annual Report 2011

NUMBER OF JOBS EXECUTED

A

“job” is a unit of work running in a computing server. The number of jobs executed does not only depend on the available computing capacity but also on the resources necessary for the execution.

NUMBER OF JOBS EXECUTED BY SYSTEM BY MONTH IN 2011

Jobs 400,000

350,000

300,000

250,000

200,000

150,000

100,000

50,000

0

Jan

Feb

Mar

Apr

May

FINISTERRAE

Jun

Jul

GRID

Aug

Sep

Oct

Nov

Dec

SVG

43


CESGA Annual Report 2011

AVERAGE IN-QUEUE WAITING TIME

The

average in-queue time represents the average amount of time that users must wait from the moment that they request CESGA resources until their jobs begin to run. This time varies as a function of the quantity of jobs being performed. It is CESGA’s aim to keep the waiting time as low as possible in order to deliver a better service to users. This average is a good indicator of the level of saturation that exists in the computational resources, because the higher the computing systems occupation level, the longer the in-queue time until the required resources are available. Usually, the waiting time decreases during the summer and winter holidays. In summary, the average in-queue time increased during 2011. From an average of 3 hours in 2009, it increased to an average of 5 hours for all computing servers in 2010, due the increased demand experienced by FinisTerrae system, and during 2011, the waiting time continued to increase reaching up to 7 hours.

AVERAGE IN-QUEUE TIME FOR ALL PROCESSES IN ALL SYSTEMS (JAN 2001 - DEC 2011)

44


CESGA Annual Report 2011

HPC : HIGH PERFORMANCE COMPUTING SERVERS

High

performance computing systems involve machines designed to solve a reduced number of problems of large dimensions in a limited time. These architectures incorporate scalar high performance processors with access to large memory size, utilizing internal networks with low latency time and high transfer capacity. During 2011, the users had access to one high performance system, FinisTerrae, a SMP NUMA Cluster.

SMP NUMA CLUSTER TECHNICAL SPECIFICATIONS

COMPUTER

APPLICATION AREAS

MULTIPLE CONCURRENT O.S.

Integrity r x 7640/Superdome Itanium 2 Cluster

Computational Science Applied to: Nanotechnology, Health & Life Sciences, Ocean Sciences, Energy, HPC

Unix, Linux, Windows

OPEN SOFTWARE

Linux, Lustre, Globus, ...

COMPILERS, LIBRARIES, & DEVELOPMENT TOOLS

Intel C/C ++ and Fortran, Intel MKL, Vtune, HP-MPI, and HP UPC

INTERCONNECT NODE

Infiniband 4x DDR at 20 Gbps

EXTERNAL NETWORK CONNECTION

10 Gbps

PROCESSOR

Intel IA-64 Itanium 2 Montvale Dual Core 1600 MHz (6,4 Gflops)

COMPUTING NODES

- 142 nodes, each with 16 cores & 128 GB memory - 1 node with 128 cores & 1.024 GB memory - 1 node with 128 cores & 384 GB memory

PROCESSING CORES

2.580

MEMORY

19.670 GB

STORAGE NODES

22 nodes with 96 cores

HIERARCHICAL STORAGE

390.000 GB on disk & 2.200.000 GB on tape

45


CESGA Annual Report 2011

CLOUD AND HTC : Cloud Computing to provide High-Throughput Computing, GRID Servers and Specific Project Servers

CESGA

offers different architectures designed to solve a large number of problems with diverse computational complexity in a short period of time. The High-Throughput Computing servers incorporate a large quantity of scalar processors with fast access to a local memory of limited size. These servers have an internal interconnect network with medium-high latency. This type of architecture is ideal for iterative processes with low dependency between them such as, genetic algorithms, massive processing of experimental data, rendering of images, parametric computing, etc. During 2011 CESGA acquired a HP cluster with 50 servers, 1200 cores AMD6174 @ 2.2GHz, 2,400GB of memory and 31TB of storage, with a peak performance of 10,240 GFlops and a power consumption of only 21 KW (487 Gflops/Kw), and 32GB (17 nodes), and 64GB (27 nodes), and 4 HP DL 385 G7 with 2 AMD6174 @ 2.2GHz and 64GB. This cluster was integrated into the Galician Virtual Supercomputer, SVG. SVG reflects the wager that the Centre made in 1999 to provide low cost cluster systems as an ideal solution to the increased demand in throughput jobs. HTC systems, as well as other clusters, are increasingly more abundant in the laboratories and departments of research groups. These groups use the services of CESGA as a complement to their own, without the necessity to port their applications or to learn new operating systems. Due to their characteristics, the HTC servers installed at CESGA are used in GRID platforms and projects.

46


CESGA Annual Report 2011

SERVERS FOR PROJECTS

In

addition to the HPC, HTC, Cloud and GRID servers available, CESGA also houses equipment to provide service to the projects in which it participates.

SIGNIFICANT COMPUTING INITIATIVES IN WHICH CESGA PARTICIPATES

Cloud Platform Configuration summary:

32-node HP ProLiant SL2x170zG6, each with a dual quad-core Intel e5520 (Nehalem) and 16 GB of Advanced Calculus,

1 HP ProLiant DL160G6 node with dual quad-core Intel X5570 (Nehalem) and 32GB of memory,

1 HP ProLiant DL165G6 node with two AMD Opteron 2435 six-core processors and 32 GB of memory, and

6 HP ProLiant DL180G6 nodes with dual quad-core Intel e5520 (Nehalem) with 16TB of total storage.

eIMRT II (Last year known as BEinGRID and, since December, eIMRT II) 2 servers A virtualized server

• • • • •

Project: BEinGRID and eIMRT II Processors: 2 Intel Xeon E5440 virtual cores with 2.83GHz Memory: 4 GB Disk: 135 GB (plus a USB external disk 500 GB) Operating System: x86_64 GNU / Linux CentOS 4.6

A physical server

• • • • • • •

Project: BEinGRID and eIMRT II Processor: 2 Intel dual core processors CPU Xeon 3.60GHz Memory: 4 GB Disk: 135 GB Operating System: x86_64 GNU / Linux CentOS 4.6

47


CESGA Annual Report 2011

SmartLM • • • • •

Project: SmartLM Processors: 1x AMD Athlon (tm) 64 Processor 3500 + Memory: 1 GB RAM Hard Drive: 160 GB Operating System: openSUSE 11.0 (64bit) (has a small partition with the original XP computer)

Servers: SmartLM License Server 0.9

SIFI-GALICIA •

Project: Industry Analysis of the Transformation of Wood and Forestry in Galicia - the Potential Value of Using an Industrial (Forest) Information System

Number and type of processors, total memory: 2 Intel Xeon 3 GHz, 2 GB RAM

Number of servers: 1 Operating System: Microsoft Windows Server 2003

RETELAB •

Project: RETELAB - A Virtual Laboratory for the National Network for the Oceanographic Remote Sensing Cluster formed by 4 HP ProLiant BL460c servers: 2 Intel Xeon QuadCore X5355 (8 cores per team)

Frequency: 2.66 GHz, 8 GB of RAM, and 4 x 2 MB cache (L2)

Original records: 4 x 36 GB with subsequent enlargement of 2 72 GB discs

Operating System: Scientific Linux 4.5 on the nodes and Fedora Core 6

RGB •

Project: Galician Bioinformatics Network RGB houses a server at CESGA with 2 quad-core Nehalem Intel X5520

• • •

Memory: 12 GB Disk: 146 GB and 1 Tesla C1060 GPU Cluster with 12 servers, 288 cores AMD6174 @ 2.2 GHz, 576 GB of memory and 6 TB of storage.

48


CESGA Annual Report 2011

DATA STORAGE During

the year 2011 CESGA acquired an EMC2 VNX5500 Storage System with a total capacity of 155TB. Available storage reached 1,894 Terabytes by the end of 2011. The data storage service uses a type of hierarchy for the stored data in order to assure the best quality of service as a function of the information (criticality of data and speed of access). There were 105 requests for storage service demanding 73 TB of aditional data storage.

STORAGE SERVICE CRITERIA FOR THE CLASSIFICATION OF INFORMATION

In

2011, the Centre maintained the criteria regarding the classification of the types of data in the storage service. This system permitted the accommodation of the distinctive services to the specific necessities of each group of information, responding in this manner to the growing demand for quantity and quality of service such as the optimization of the different storage options available in the Centre. A description of the 5 types of information that are available in the service is presented below in accordance with the classification previously defined.

Scratch

has very low latency and maximum bandwidth. It affects the computing production of the Centre. Regarding average capacity, the data are only stored for the duration of the execution of the computing jobs. Availability may be low (they are temporary data) and it is not necessary to make back-ups.

Home Directories

contain critical data that are susceptible to being analysed and modified at any moment. The operation of the computing services of the Centre depends on their availability. As such, they should have maximum availability and the best balance between capacity and performance. Back-ups are made on a daily basis.

Massive data storage (MSS)

is utilised to store data bases and research results. Normally the content does not vary (they typically are of the WORM type) and the access velocity is not critical, although they require a high bandwidth to access the servers. Back-ups can be made on demand. Back-ups to disk are the copies of the data that users have in their own servers or PCs that are stored in CESGA systems in order to have a secure copy of their data. The availability of the service may be low.

Parallel Scratch (SFS) has the best performance (maximum bandwidth). In this case, the scratch data is shared between all of the nodes of the cluster and distributed among all of them. This permits an increase in both the access bandwidth to the files and the total capacity of the scratch well above the local disk capacity. Its availability may be low due to the fact that it depends on many components that are not redundant. No back-ups of these data are made.

DATA STORAGE USED IN 2011

TYPE OF STORAGE

1,894 TB used in 2011

CAPACITY (TB)

Temporary Scratch

130

Temporary Parallel

223

Permanent Disk

180

Tape

1,360

TOTAL

1,894

49


CESGA Annual Report 2011

SCIENTIFIC APPLICATIONS The

Application activity

predominant activity in the applications area during 2011 is listed below.

is summarized below.

The completion of a large number of user support activities.

The installation of all applications demanded by CESGA users along the year. A total of 91 new versions of applications, libraries, compilers, and development tools were installed.

Support for the deployment of a new operational oceanography tool based on the MyOcean forecasting system for the Spanish Port Authority (PdE).

Porting and deployment of the full applications set to the SVG upgrade based on AMD Opteron(tm) 6174 processors.

56 327

applications or scientific computing libraries were put into production. A total of 91 new software versions were installed or updated

requests for technical assistance were addressed

USER SUPPORT ACTIVITIES 2006 - 2011

500

Support Activities

447

400

300

327

200

100

91

241

251

2008

2009

123

0 2006

50

2007

2010

2011


CESGA Annual Report 2011

PORTED ELEMENTS IN 2011

APPLICATION Amber

VERSION 8, 10, 11 - at 1.5

LIBRARY ACML

4.4.0 1.4.7

atsas

2.4.0 & 1

CDO

batwing

2.4.0 - 1

FFTW

BEAGLE

1

BEAMnrc BEAST CLUMPP CPMD CSD Dalton DIYABC ESPReSo Gamess

V4 1.6.2 1.1.2 3.15.1

HDF5

molpro MrBayes MSVR R RAxML Schrรถdinger Suite SIESTA Structure VASP

10.2.7, 10.3.2 & 10.3.5

MPICH2

1.3.1 & 1.3.2p1

2011_trunk_rev10212

MUMPS

4.10.0

MVAPICH2

1.5.1p1

1.0.4.43beta 3.0.1 1 OCT 2010 (R3)

NetCDF

4.0.7 & 4.5.4 12,2 4/12/11 & 8/26/2011 21 May 2008

4.1.1, 4.1.1-parallel, 4.1.2, 4.1.2-parallel

Parallel-NetCDF

PSBLAS

MOLCAS

4.0.1.007

V5.32 (2011)

B.01

Mohid

6.2.5

MKL

Gaussian 09

LAMMPS

1.8.4-parallel, 1.8.4-patch1, 1.8.6 & 1.8.6-parallel, 1.8.7

Intel MPI Library

Platform MPI

IMa2

1,13

ImageMagick

E.01

ILOG-CPLEX

2.1.5 & 3.2.2

GotoBLAS2

Gaussian 03

Gromacs

VERSION

pyMPI ScaLAPACK szip udnits

parallel-1.2.0 8 2.4.0-3 2.5b0 1.8.0 2,1 2.1.24

67129 7,4 2010,1 & 2010.1.23

COMPILERS AND DEVELOPMENT TOOLS

VERSION

3.1.2 1,3 0.4.1b, 0.4.2, 2.11.1 & 2.12.0

fcp Intel C++ Compiler

11.1.075, 2011.1.107, 2011.2.137, 2011.4.191 & 2011.5.220

Intel Fortran Compiler

11.1.075, 2011.1.107, 2011.2.137, 2011.4.191, 2011.5.220

7.2.5 & 7.2.8-ALPHA 2010 3.0-rc2, Idau & trunk-348

2.4.2

Open64

4.2.4, 4.2.5.2

2.3.3 5,2 & 5.2.12

51


CESGA Annual Report 2011

STATISTICS OF APPLICATIONS USE DURING 2011 10 MOST DEMANDED APPLICATIONS CPU Hours

% of total CPU used

User codes

4,389,150

27,86

g98/03/09

3,318,792

21,06

VASP

1,434,654

9,11

935,590

5,94

These

statistics extracted from the accounting records summarise the use of applications from January 1st, 2011 through December 31st, 2011. Data collected for accounting purposes include only those entries with execution times greater than 30 seconds (both system and user time) in order to avoid saturating the system, except for CSD or other explicitly marked applications in which the threshold is lower, since the time used by this sort of applications is much shorter. The 10 most used applications are presented in the table on the right (“User codes” means non-classified applications, fundamentally, those that are installed or developed by the users themselves, “system” means system management executables).

DISTRIBUTION OF CPU TIME CONSUMED BY APPLICATIONS, 2011

52

SIESTA Gromacs

684,176

4,34

Amber

405,483

2,57

Xmipp

335,395

2,13

Waccm

331,678

2,11

Cpdm

322,336

2,05

WRF

315,586

2


CESGA Annual Report 2011

Catalogue of applications and utility libraries installed in 2011 in CESGA computational servers, with access for all users. AREA Bioinformatics

APPLICATION

FINISTERRAE

batwing

X

BEAGLE

X

BEAST

X

CLUMPP

X

EIGENSOFT Genehunter

X X

IMA2

Compilers

X

JAGS

X

Leadmix

X

Migrate

X

MrBayes

X

X

MSVAR

X

RAxML

X

Structure

X

Cmake

X

GNU Compilers

X

Intel C++ Compiler

X

X

Intel Fortran Compiler

X

X

Open64

X

X

PGI Compilers Sun JDK

Math Libraries

SVG

X X

ACML

X

X

ARPACK

X

Blitz++

X

boost

X

CGAL

X

FFTW

X

GotoBLAS2

X X

gsl

X

MKL

X

NumPy

X

octave

X

octcdf

X

PETSc

X

qhull

X

ScaLAPACK

X

X

SciPy

X

SPARSKIT

X

SuiteSparse

X

53


CESGA Annual Report 2011

AREA Molecular Calculations

MPI

Profiling Tools

Scientific Analysis

Scientific DataBases

54

APPLICATION

FINISTERRAE

SVG

Amber

X

AutoDock

X

cp2k

X

CPMD

X

Dalton

X

ESPResSo

X

Gamess

X

X

Gaussian 03

X

X

Gaussian 09

X

X

Gromacs

X

X

LAMMPS

X

X

Molden

X

NAMD

X

NWChem

X

Octopus

X

SIESTA

X

HP MPI

X

Intel MPI Library

X

MVAPICH2

X

Platform MPI

X

pyMPI

X

X

X

HP-Caliper Intel Thread Checker

X

Intel Thread Profiler

X

Intel Trace Analyzer and Collector

X

PAPI

X

TotalView

X

4ti2

X

R

X

Singular

X

CSD

X

X


CESGA Annual Report 2011

AREA

APPLICATION

FINISTERRAE

SVG

CDO

X

etsf_io

X

ftgl

X

GMT

X

gnuplot

X

Grads

X

HDF

X

HDF5

X

ImageMagick

X

Ncarg

X

NCO

X

NetCDF

X

Panoply

X

Parallel-NetCDF

X

pgplot

X

szip

X

X

udunits

X

X

VMD

X

Aires

X

EMAN

X

MEEP

X

Software Management

git

X

Modules

X

Structural, Fluids and Magnetism Calculations

Elmer

X

OpenFOAM

X

ScientiďŹ c Visualisation and Animation

Simulation

X

X

55


CESGA Annual Report 2011

GALICIAN SCIENCE

& TECHNOLOGY NETWORK

Network Management and Monitoring 2011 Highlights

During

2011, much activity related to the deployment of the new network was carried out. Thanks to the successful collaboration between CESGA and RedIRIS, with the support of the Galician and Spanish Governments, a high quality network, based on dark fibre, has been finally installed and put into production. RECETGA Nova, the Galician network, on top of RedIRIS Nova, the national network, will provide high performance and high availability for more than 20 years, and will allow us to provide the network resources needed to almost any project of our research community. During 2011 several activities related to the adaptation of the new network were also carried out.

Backbone Network 2011 Highlights •

Deployment of the new backbone, based on dark fibre, in collaboration with RedIRIS Nova Network. The optical links and electronic equipment were installed at the cities of Lugo, A Coruña, Santiago, Pontevedra, Vigo, and Ourense.

Finished the design of the new IP network on top of the optical infrastructure.

The connection between RECETGA and RedIRIS was upgraded to 2 links at 10 Gbps. RECETGA is now connected to RedIRIS from two different geographical points: Santiago and Vigo, thus improving network availability.

The design of phase II of the core network was finished.

Thanks to the new optical network, the link between Lugo and Santiago was upgraded to 10 Gbps.

The connection from A Coruña to Santiago was also upgraded to 10Gbps.

After a successful life of more than 15 years, the ATM technology was eliminated from the network core. The link between San Caetano and CESGA as well us the link between Domaio and CESGA both were migrated to Ethernet technology.

Migration of the national networks: · Military Emergency Unit Network (Unidad Militar de Emergencias - UME) · PASITO experimental Network

56


CESGA Annual Report 2011

Access Network 2011 Highlights

Dissemination and Conference Activity during 2011

Organisation and technical support to the workshop “Preparing the transition to IPv6, the future of Internet” (“Preparando la transición a IPv6, el futuro de Internet”), Santiago de Compostela, April 5th. Organised with the support of the Secretary General for Modernisation and Technological Innovation, Xunta de Galicia.

1.

The following centres were moved from ATM technology to Ethernet:

Instituto de Investigaciones Mariñas, Instituto Español de Oceanografía - Canido, Centro de Investigaciones Marinas, Misión Biológica de Galicia, MeteoGalicia, Bugalicia, exchange with RETEGAL, and exchange with Xunta.

2.

Presentation “Evolution of the Galician Scientific Networks” (“Evolución de las Redes Científicas Gallegas”) in a workshop organized at CESGA by Telindus on July 6th.

Studies were conducted for the connection of the following centres and institutions: Campus do Mar - Vigo Instituto Español de Oceanografía - Coruña Centro Universitario de Defensa - UVIGO

3.

Participation in HPC Master Inter-university, covering networking and security topics.

IES San Clemente was connected to the Network.

Deployment of some permanent IPv6 services.

Design and deployment of a new network core at CESGA, based on 10G Ethernet switches (Juniper EX4500).

Design and deployment of a new security solution based on firewalls 10G Fortinet 3040B.

Consolidation of internal services improving energy efficiency.

RECETGA TECHNICAL SPECIFICATIONS Based on Dark Fibre, leased lines and SDH Radio Links

Backbone Network

1 and 10 Gigabit Ethernet and ATM links JUNIPER M20, M10 & M10i Gigarouters FORE ATM Switches Based on Fibre Optics, SDH Radio Links, and other technologies such as

Access Network

WIFI, WIMAX, etc... Up to 10 Gigabit Ethernet as needed JUNIPER Gigarouters, JUNIPER, FORE, CISCO, and ENTERASYS Switches

Network Management

Connection to RedIris

Developments based on open source software

Two links at 10 Gbps

Gigabit Ethernet, fast Ethernet, 10 Gigabit Ethernet

CESGA Internal network

3COM, JUNIPER & ENTERASYS Switches DELL, HP & Alcatel Switches JUNIPER, ENTERASYS, CISCO Switchrouters

57


CESGA Annual Report 2011

Other activities at CESGA

Network design and deployment of new storage services based on the NAS system EMC VNX5700.

Upgrade of equipment at CESGA to support high definition videoconference.

Upgrade of the multimedia equipment to support high definition at learning room.

Participation in the LHC-es working team.

Improvement of internal management system with: Replicated directory services Replicated network monitoring system

Deployment of a perfsonar sensor to monitor network state of LHC Tier 2/3 at USC.

Optimization and developing of availability report generation and some other improvements.

Integration between CESGA web portal and CESGA service request tracking system, to allow users to monitor their services.

Development of an open source web client for the Zabbix monitoring tool: https://github.com/CESGA/CESGA-VNMS-ZABBIX

Evaluation of Alfresco software to improve CESGA document management system.

Development of a web interface to access network statistics for the technicians of the connected centres.

RECETGA - REDIRIS EXCHANGED TRAFFIC IN MBPS, 2000-2011 Mbps 1600 1500 1400 1300 1200 1100 1000

900 800 700 600 500 400 300 200 100

0 2000

2001

2002

2003

Max.Outgoing

58

2004

2005

Max. Incoming

2006

2007

Average Outgoing

2008

2009

Average Incoming

2010

2011


CESGA Annual Report 2011

CENTRES CONNECTED TO RECETGA

CENTRES

LINK

AVBLTY.

C.I. XUNTA Intecmar - Instituto Tecnolóxico para o Control do Medio Mariño de Galicia

ATM Radio Link (155 Mbps)

99,99%

CIMA - Centro de Investigacións Mariñas

E1 Radio Link (2 Mbps)

99,50%

CSBG – Centro Superior Bibliográfico de Galicia

ATM (155 Mbps)

99,99%

Direccion Xeral de I+D+i, Xunta de Galicia

Ethernet (2 x 1 Gbps)

99,99%

IEGPS – Instituto de Estudios Gallegos Padre Sarmiento

Ethernet (100 Mbps)

99,99%

IIAG – Instituto de Investigaciones Agrobiológicas

Ethernet (1 Gbps)

99,99%

IIM – Instituto de Investigaciones Marinas de Vigo

ATM Radio Link (155 Mbps)

99,98%

MBG – Misión Biológica de Galicia

E1 Radio Link (2 Mbps)

99,90%

Delegación CSIC en Galicia

Ethernet (100 Mbps)

99,76%

CSIC

RTD CENTRES ANFACO-CECOPESCA - Centro Técnico Nacional de Conservación de Productos de la Pesca

Ethernet (100 Mbps)

99,94%

CETMAR – Fundación Centro Tecnológico del Mar

Wireless (11/22 Mbps)

21,57%

Galicia (sede Ferrol)

Ethernet (100 Mbps)

99,92%

CTAG - Centro Tecnológico de Automoción de Galicia

E1 Radio Link (2 Mbps)

99,78%

TECNOPOLE – Parque Tecnolóxico de Galicia

ATM (155 Mbps)

99,99%

CESGA – Fundación Centro Tecnolóxico de Supercomputación de Galicia

Ethernet (10 Gbps)

100%

COG – Fundación Centro Oncolóxico Galicia

Wireless (11/22 Mbps)

99,95%

CHUS – Complexo Hospitalario Universitario de Santiago de Compostela

Ethernet (1 Gbps)

99,96%

CHUAC – Complexo Hospitalario Universitario de A Coruña

Ethernet (100 Mbps)

99,99%

CIS Galicia – Centro de Innovación e Servizos do Deseño e a Tecnoloxía de

HOSPITALS

IEO IEO Coruña – Instituto Español de Oceanografía (sede Coruña)

Wireless (100 Mbps)

99,95%

IEO Vigo – Instituto Español de Oceanografía (sede Vigo)

ATM Radio Link (155 Mbps)

99,87%

IEO Bouzas – Instituto Español de Oceanografía (sede Bouzas)

Wireless (54 Mbps)

99,96%

REDIRIS

Ethernet (2 x 10 Gbps)

99,99%

RETEGAL – Rede de Telecomunicacións Galega

ATM (622 Mbps)

99,99%

SERGAS – Servizo Galego de Saúde

Ethernet (1 Gbps)

99,99%

APL – Aula Productos Lácteos

E1 Radio Link (2 Mbps)

99,96%

CEIDA - Centro de Extensión Universitaria e Divulgación Ambiental de Galicia

Wireless (11/22 Mbps)

99,95%

FEUGA - Fundación Empresa-Universidad Gallega (sede Santiago)

Ethernet (1 Gbps)

99,98%

CIRP - Centro Ramón Piñeiro para a Investigación en Humanidades

ATM Radio Link (34 Mbps)

99,99%

UDC – Universidade da Coruña (campus de Coruña)

Ethernet (1 Gbps) + ATM Radio Link (155 Mbps)

99,99%

UDC Ferrol – Universidade da Coruña (campus de Ferrol)

Ethernet ( 1 Gbps) + ATM Radio Link (155 Mbps)

99,91%

USC Lugo – Universidade de Santiago de Compostela (campus de Lugo)

Ethernet (10 Gbps)

99,92%

USC – Universidade de Santiago de Compostela (campus de Santiago)

Ethernet (1 Gbps)

99,83%

EXCHANGE WITH OTHER NETWORKS

PUBLIC BODIES & ORGANIZATIONS

UNIVERSITIES

UVIGO Ourense – Universidade de Vigo (campus de Ourense)

Ethernet (1 Gbps) + ATM Radio Link (155 Mbps)

99,92%

UVIGO Pontevedra – Universidade de Vigo (campus de Pontevedra)

Ethernet (1 Gbps) + ATM Radio Link (155 Mbps)

99,93%

UVIGO – Universidade de Vigo (campus de Vigo)

Ethernet (2 x 1 Gbps) + ATM Radio Link (155 Mbps)

99,97%

OTHER CENTRES IES San Clemente – Instituto de Ensinanza Secundaria San Clemente

Ethernet (100 Mbps)

99,99%

MeteoGalicia

Ethernet (100 Mbps)

99,98%

59


CESGA Annual Report 2011

RECETGA CENTRES LINKS

60


CESGA Annual Report 2011

CONNECTIONS THROUGH GEANT

GEANT TOPOLOGY

CONNECTION THROUGH REGIONAL NETWORKS

REDIRIS TOPOLOGY

61


CESGA Annual Report 2011

ENERGY SAVINGS

AND EFFICIENCY PLAN

CESGA SUPPORT INFRASTRUCTURES

In

order to guarantee 24 x 7 service to users and researchers at CESGA, the computing servers as well as the network core switching, and routing equipment have a support infrastructure available which provides the resources presented in the table below.

EQUIPMENT

CHARACTERISTICS

ELECTRICAL SUPPLY General Circuit Breaker Board Remodeling

10 New circuit breaker boards (general distribution board, UPS distribution boards, 6 distribution boards in data centre)

Transformers

1 - 1.600 KVA 2 - 630 KVA

UPS

2 x 400 KVA 2 x 180 KVA

External Electrical Supply Line Power Generator

1.5 Mw

1.100 KVA

COOLING Chilled Water Plants

2 x 580 Kw

CRAH

8 Units x 120 Kw

DATA CENTRE ROOM Technical Flooring Surface Area

340 m2

FIRE SUPPRESSION Fire Detection & Extinction System

62

Based on HFC227 Gas


CESGA Annual Report 2011

ENERGY SAVINGS AND EFFICIENCY PLAN

Energy

efficiency is increasingly more important for any supercomputing centre due to the fact that electrical consumption of elements (servers, storage, and the network) has skyrocketed. This is demonstrated by the fact that, today, a supercomputing centre such as CESGA has an average consumption greater than 600 KW which implies an elevated cost for electricity. Thus, it is very important to evaluate mechanisms to improve energy efficiency either by reducing usage or by taking better advantage of the required resources which would be of great benefit both economically as well as in terms of the environment. The basic objective of the Energy Savings and Efficiency Plan is the improvement of CESGA’s energy efficiency to levels that are similar to those of the best supercomputing centres. PUE (Power Usage Effectiveness) is now the agreed measure for energy efficiency for the majority of data processing centres.

The PUE for CESGA decreased from 1.9 in 2010 to 1.71 in 2011. According to a recent study by the EPA* (U.S. Environmental Protection Agency), the average PUE value of those centres that measure this variable is 1.924, with a minimum of 1.362 and a maximum of 3.598. Actually, an optimum PUE value in our geographical area is approximately 1.5. The reduction of our PUE to those values could mean significant savings. For example, with an average annual consumption of 700 KWh (6,132,000Kwh a year), a reduction of 0.1 would mean savings of approximately 45,000€ per year. Thanks to actions taken in 2011, power consumption was reduced by 13% from previous year despite the increase in services with the installation of a new SVG and new storage system. Nevertheless, these improvements also involve important investments and, for that reason, a continual multiyear PUE reduction is proposed. Specifically, a 5% annual reduction in the PUE value of the CPD is determined for the 2010-2015 period, with the objective of arriving at values close to 1.5 at the end of 2015. * http://www.energystar.gov/ia/business/evaluate_performance/data_center_tech_desc.pdf

Actions

taken in 2011 related to the reduction of energy consumption include:

Increasing the temperature of the cold aisles from 25°C to 27°C, following ASHRAE recommendations.

Rising the water coolers set point from 14°C to 15°C, in order to use free-cooling for a greater number of hours during the year.

Completing the installation of glass panels to separate cold and hot aisles in the computer room.

Installing an irrigation system to reduce the air temperature by adiabatic cooling and thus decrease the consumption of the coolers when outside temperature is higher than 30°C.

Complying with the norm concerning temperature conditions in public buildings, for example, heating temperatures (21°C in winter) and air conditioning (26°C in summer).

Continued development of an integrated management system for monitoring and tracking energy consumption and the support infrastructures, with instant measurement of the PUE as well as the generation of efficiency statistics.

System for monitoring and optimizing the temperature in the building.

The maximum utilisation of freecooling and heat recuperation technologies. Freecooling was used during 51% of the time in 2011.

Freecooling logic to automatically start chillers whenever this can be used.

Acquiring efficient hardware from an energy use perspective. The new SVG has a performance of 487Gflops/KW. Shutting down obsolete hardware (for example, old SVG) and consolidation of equipment.

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CESGA Annual Report 2011

RESEARCH PROJECTS Despite

being a complicated year in the field of research, with reduced budgets and calls at a national level, the number of applications globally submitted by CESGA (23) has been high, maintaining a success rate of 47 % of the total of proposals addressed in the year. Although less than other years, it is still a good percentage, if we take into account the acceptance ratio of the calls in which CESGA took part. With regard to the Department of Applications and Projects, while maintaining the activity research and innovative projects underway (NUBA, e-IMRT, Ocean, MD-CAD, optimize, METEOSIX, NUM_SCES), have been achieved and started participation in three major European projects: BonFIRE, to computational experiments on Cloud; VENUS-C, to test the new infrastructure of Cloud applications of this project; and CloudPYME, innovative project for the provision of services of simulation in Cloud for manufacturing SMEs in Galicia and North of Portugal, led by CESGA. It is also important to highlight the first national grant within the health programme, managed by the Instituto de Salud Carlos III, in collaboration with the Galician Health Department (SERGAS, Hospital of Meixoeiro) for the improvement of radiotherapy treatments using new methods of medical image, as the PET/CT.

In addition, there has been an important collaboration with Puertos del Estado (Spanish Port Authority) within the project MyOCEAN for Oceanic operational simulation of the IBI Zone (from Ireland to Canarias) using FinisTerrae, that adapts very well to the memory and number of processors required by the model. This project also has an additional State contribution, to cover the computing costs of FinisTerrae. Other collaborations in the field of Oceanography include participation in the Campus do Mar project, led by the University of Vigo and in the collaboration agreements with the Instituto Español de Oceanografía (Spanish Institute of Oceanography, IEO), where joint activities in the area of simulation are booting. Work on projects is complemented by participation in research networks, as the Rede Galega de Computación de Altas Prestacións (Galician HPC Network), or the Red Galega de Bioinformática (Galician Bioinformatics Network), as well as others at the national level such as the Rede de e-Ciencia, (e-Science Network) or CAPAP-H.

AREA

PROJECTS 2009

2010

2011

Computing

19

18

17

Network Communications

3

3

1

Collaboration Tools & eLearning

9

5

5

Geographical Information Systems

3

3

3

Technology Transfer

4

2

1

Other Grants for Research

6

6

6

44

37

33

TOTAL

GRANT SOURCE

PROJECTS 2009

64

2010

2011

European Comission

10

8

3

Spanish Goverment

13

9

9

Galician Regional Goverment

19

17

13

Industry

2

3

3

TOTAL

44

37

33

Thematic Networks Tecnological Platforms

19

14

13


CESGA Annual Report 2011

Computing Projects

Computing Projects

BonFIRE-VCOC Virtual Clusters on Federated Cloud Sites http://www.bonfire-project.eu

Period: 01/01/2010 – 31/12/2012. Objective: The main goal of this project is to study the physics of strongly-correlated quantum systems using advanced numerical techniques and high-performance computing. The focus is on novel quantum properties of both traditional condensed matter systems (electronic liquids, quantum magnets), as well as non-traditional many body systems (cold atoms in optical lattices, nanoscale conductors, qbits.) The proposal includes the use and development of in-house high performance computing codes, specifically suited to take advantage of the computing resources available at CESGA, such as the supercomputer Finis Terrae.

Partners: The BonFIRE consortium brings together world leading industrial and academic organisations in Cloud computing to deliver a robust, reliable and sustainable facility for large scale experimentally-driven Cloud research. Multinational companies (ATOS, HP, SAP), renowned universities and supercomputing centres (UCM, EPCC, HLRS Stuttgart, IBBT, TUB), research centres (IT Innovation, FhG Fokus, INRIA, i2CAT) and technology analysts (451 Group) provide the complimentary expertise and infrastructure resources necessary to accelerate the research and development within the Internet of Services community. The consortium has now been extended to include additional research centres and companies using the facility for Cloud computing research (University of Manchester, CESGA, CETIC, Cloudium Systems and RedZinc). Coordinator: ATOS-Origin. Principal Researcher: Andrés Gómez Tato. Financing: European Commission. Project Code: 267386. CESGA budget: 233,344.00€. Total budget: 7,755,126.00€. Period: 01/09/2011 – 31/08/2012. Objective: VCOC, Virtual Clusters on federated sites is one out four new experiments in BonFIRE project which have been selected in the first open call. The aim of this experiment is to research the feasibility of using multiple Cloud environments for the provision of Services which need the allocation of a large pool of CPUs or virtual machines to a single user (as High Throughput Computing or High Performance Computing). It will run as use case the dose computation for radiotherapy treatments based on Monte Carlo methods, developed in the eIMRT project.

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NUM_SCES Computational Studies of StronglyCorrelated Quantum Systems Partners: CESGA. Coordinator: CESGA. Principal Researcher: Iván González. Financing: Spanish Ministry for Science & Innovation. Project Code: PGI-FIS2009-13520. CESGA budget: 16,940.00€. Total budget: 16,940.00€.

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MYOCEAN PROJECT Oceanographic Monitoring and Forecasting for the IBI Area http://www.myocean.eu Partners: Spanish Port Authority (PdE) and CESGA. Coordinator: CESGA. Principal Researcher: Ignacio López Cabido. Financing: Sub-Programme of Complementary Actions for Non-Oriented Fundamental Research Projects, Spanish Ministry for Science and Innovation. Project Code: CTM2011-14366-E. CESGA budget: 24,000.00€. Total budget: 24,000.00€. Period: 14/04/2011 - 13/04/2011. Objective: The aim of the proposal is to consolidate the activity of oceanographic operational simulation of the Atlantic area (IBI, Iberian-Biscay-Ireland) within the European project MyOcean. This consolidation will enable run operational oceanographic daily simulations in the FinisTerrae supercomputer and the publication of results on the Internet for end users from CESGA. This action will also consolidate the partnership between CESGA and PdE in computational oceanography.

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CLOUDERT-VENUS-C Cloud Experiments for Radiation Therapy http://www.venus-c.eu Partners: CESGA. Coordinator: CESGA. Principal Researcher: José Carlos Mouriño Gallego. Financing: European Commission. Project Code: 110 42011. CESGA budget: 26,600.00€.

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CESGA Annual Report 2011

Computing Projects

Computing Projects

Total budget: 26,600.00€. Period: 01/09/2011 - 31/05/2012. Objective: VENUS-C (Virtual Multidisciplinary Environments Using Cloud Infrastructures) is a project funded under the European Commission’s 7th Framework Programme drawing its strength from a joint co-operation between computing service providers and scientific user communities to develop, test and deploy a large, Cloud computing infrastructure for science and SMEs in Europe. CESGA presented their eIMRT platform and was selected as one of these pilots, called CloudERT. The eIMRT platform consists of a suite of remote tools to help medical physicists in the definition of treatment plans and their verification using MC simulations.

University Putra Malaysia, and the National University of Singapore. Coordinator: EGI.eu. Principal Researcher: C. Fernández. Financing: European Commission. Project Code: INFSO-RI-261323. CESGA budget: 1,352,784.00€. Total budget: 334,600,000.00€. Period: 01/05/2010 – 30/04/2014. Objective: The EGI-InSPIRE project will support the transition from a project-based system to a sustainable pan-European e-Infrastructure by supporting ‘GRIDs’ of high-performance computing (HPC) and high-throughput computing (HTC) resources. EGI-InSPIRE will also be ideally placed to integrate new Distributed Computing Infrastructures (DCIs) such as Clouds, supercomputing networks, and desktop GRIDs in order to benefit the user communities within the European Research Area.

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CLOUDPYME Cloud for Simulation and CAD/CAE in Manufacturing SME www.cloudpyme.es Partners: AIMEN, CATIM, AIMMAP. Coordinator: CESGA. Principal Researcher: Andrés Gómez Tato. Financing: POCTEP. Project Code: 0448-CloudPyme_1_E. CESGA budget: 164,020.00€. Total budget: 417,280.00€. Period: 01/03/2011 - 31/12/2012. Objective: CLOUDPYME - Promoting and inserting Open Source Software (OSS) technology in manufacturing Small and Medium Enterprises (SME), for the numerical simulation and CAD/CAE through evaluation pilots in Cloud computing infrastructures, Demonstration and Evaluation. The project’s objective is to design, set-up and test a sustainable infrastructure to support Small and Medium Enterprises of manufacturing sectors to improve its international competitiveness through the usage of open source software including CAD and CAE, in order to boost the design of their products and processes. This project has been co-financed with FEDER funds through the second round of Cross-Border Cooperation Operational Programme Spain - Portugal, 2007-2013 POCTEP (0448_CLOUDPYME_1_E).

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EGI-INSPIRE http://www.egi.eu Partners: Over 50 European and international institutions including: CSIC, CESNET, CSC, CNRS, GRNET, NORDUNET, TCD, CERN, LIP,

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EMI European Middleware Initiative http://www.eu-emi.eu Partners: Over 20 European and international institutions including, for example: CSIC, STFC, FZJ Juelich, DESY, GRNET, TCD, CERN, CESNET, and CINECA. Coordinator: CERN. Principal Researcher: C. Fernández. Financing: Avanza I+D. Project Code: INFSO-RI-261611. CESGA budget: 90,000.00€. Total budget: 24,163,454.00€. Period: 01/05/2010 – 30/04/2013. Objective: The European Middleware Initiative is a collaboration of the three major middleware providers in Europe (ARC, gLite and UNICORE), and other consortia. EMI aims to deliver a consolidated set of middleware components for deployment in EGI, PRACE and other DCIs; to extend the interoperability between GRIDs and other computing infrastructures; to strengthen then the reliability of the services; and to establish a sustainable model to maintain and evolve the middleware thereby fulfilling the requirements of the user communities.

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NUBA Normalized usage of business-oriented architectures Partners: Telefónica I+D, Atos Origin, BSC, CESGA, UCM, Catón Sistemas Alternativos, Digital Bubble S.L., Xeridia SL. Coordinator: Telefónica I+D


CESGA Annual Report 2011

Computing Projects

Computing Projects

Principal Researcher: C. Fernández. Financing: Avanza I+D Project Code: TSI-020301-2009-30. CESGA budget: 171,638.00€. Total budget: 4,740,614.87.00€. Objective: The project focuses research on the management of a Cloud service-oriented infrastructure that integrates different providers and with which service providers can define the requirements of their virtual environments and deploy and manage their services transparently. It also provides automated monitoring, scaling, cost control, and remote management.

Total budget: 92,805.00€. Period: 01/01/2010 – 30/12/2012. Objective: The project offers the assessment of the GPUs as suitable platforms to develop/optimise irregular applications with extension of the memory hierarchy models previously developed by the researchers to the new hybrid architectures, CPU/GPU. The development of new tools for irregular applications that take advantage of the new levels of the memory hierarchy in these systems will be introduced. Moreover, these tools will make their programming easier. The knowledge acquired about these hybrid architectures during the project will provide a good starting point for the next FinisTerrae supercomputer.

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RENDER New Model for Remote Render Partners: Cluster Audiovisual Galego, CESGA, USC, Interacción, Ficción and R Cable. Coordinator: Cluster Audiovisual Galego (CLAG). Principal Researcher: C. Fernández. Financing: Avanza I+D. Project Code: TSI-020110-2009-321. CESGA budget: 55,188.00€. Total budget: 239,981.00€. Period: 01/01/2010 – 31/03/2011. Objective: The project aimed to analyse the technological viability and business models for a technological platform for remote rendering. This technology will allow animation companies to save on hardware, software, operational cost, and infrastructures. Remote Render Farms also have high availability of computing power to process Render providing flexibility, adaptability, and competitiveness to businesses while they implant and develop models of sustainability and energy efficiency.

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OPTIMIZA Optimisation of irregular applications on emerging CPU/GPU High Performance Computing systems Partners: CESGA, USC. Coordinator: CESGA. Principal Researcher: Ignacio López Cabido. Financing: Directorate General for Research. Development and Innovation (DXIDI), Galician Regional Government (Xunta de Galicia). Project Code: 09TIC002CT. CESGA budget: 78,890.00€.

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FORMIGA-CLOUD Fostering re-usage of computer labs through their integration in the Cloud http://formigacloud.es Partners: USC, CESGA. Coordinator: CESGA. Principal Researcher: J. López Cacheiro. Financing: Directorate General for Research. Development and Innovation (DXIDI), Galician Regional Government (Xunta de Galicia). Project Code: 09TIC001CT. CESGA budget: 58,825.95€. Total budget: 110,000.95€. Period: 02/12/2009 – 31/10/2012. Objective: The project is dedicated to the creation of a Cloud based on the resources of the computer labs of Galician universities thereby extending the functionality of the existing FORMIGA platform.

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OCÉANO Production, processing, and distribution of oceanographic multipurpose operational fields using open standards and web services http://oceano.cesga.es Partners: CESGA, Laboratorio de Medio Ambiente de Galicia, USC. Coordinator: CESGA. Principal Researcher: Andrés Gómez-Tato. Financing: Directorate General for Research Development and Innovation (DXIDI), Galician Regional Government (Xunta de Galicia).

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CESGA Annual Report 2011

Computing Projects

Computing Projects

Project Code: 09MDS009CT. CESGA budget: 74,134.75€. Total budget: 211,522.00€. Period: 01/10/2009 - 31/10/2012. Objective: The objective of the project is the development and adjustment of the ROMS (Regional Ocean Model System) model to the Galician coast as well as making it operational so that MeteoGalicia can use its results. Such results will be deployed using a data processing architecture and will generate products with added value starting with the output files and following correct organisation, management, and dissemination procedures. The methods will satisfy the European directive, INSPIRE, and will use the web service standards proposed by the Open Geospatial Consortium (OGC).

Project Code: HP-001. CESGA budget: 84,007.00€. Total budget: 215,217.00€. Period: 01/05/2008 – 30/04/2011. Objective: The goal is to improve the usability and productivity of UPC.

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e-IMRT II Advanced Systems for Radiotherapy Planning Using Distributed Computation http://eimrt.cesga.es Partners: CESGA, CHUVI, UVIGO, USC. Coordinator: CESGA. Principal Researcher: José Carlos Mouriño Gallego. Financing: Directorate General for Research Development and Innovation (DXIDI), Galician Regional Government (Xunta de Galicia). Project Code: 09SIN007CT. CESGA budget: 88,428.00€. Total budget: 243,752.85€. Period: 01/12/2009 - 31/10/2012. Objective: The previous e-IMRT project produced new remote services for the planning of radiotherapy treatments that require high computational capacity. This second project will develop new computational modules for treatment planning and optimisation and their parallelisation. We will use the Cloud Computing infrastructure as a remote computational resource and the platform will be validated by the hospital Radiophysics staff.

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HP-UPC Improvement of Memory Usability and Performance Partners: CESGA, UDC, USC, HP. Coordinator: CESGA. Principal Researcher: Andrés Gómez-Tato. Financing: Research Contract (Subject to an Agreement of Confidentiality).

68

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HP COUNTERS Hardware Counters Use to Improve Memory Performance Partners: USC, UDC, HP, CESGA. Coordinator: CESGA. Principal Researcher: C. Fernández Sánchez. Financing: Research Contract (Subject to an Agreement of Confidentiality). Project Code: HP-002. CESGA budget: 91,903.00€. Total budget: 215,517.00€. Períod: 01/05/2008-30/04/2011. Objective: The goal is to improve memory performance.

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MDCAD A Supercomputing Infrastructure for Medical Imaging Advanced Services: CAD and Storage Partners: Bahia Software, CESGA, USC. Coordinator: Bahia Software. Principal Researcher: César Veiga. Financing: Directorate General for Research. Development and Innovation (DXIDI), Galician Regional Government (Xunta de Galicia) Project Code: 10SIN030E. CESGA budget: 89,182.00€. Total budget: 123,217.00€. Period: 01/11/2010 – 30/06/2012. Objective: The goal is to research technical requirements and implementation details of medical imaging advanced services on a supercomputing infrastructure such as Computerized Aided Diagnostics (CAD), storage, and visualisation.

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i-MATH Ingenio Mathematica http://www.i-math.org http://mathematica.nodo.cesga.es Partners: Universidad de Almería, Universidad de Cádiz,


CESGA Annual Report 2011

Computing Projects

e-Learning & Collaboration Tools Projects

Universidad de Granada, Universidad de Jaén, Universidad de Málaga, Universidad de Sevilla, Universidad de Oviedo, Universidad de Zaragoza, Universidad de Islas Baleares, Universidad de La Laguna, Universidad de Las Palmas de Gran Canaria, Universidad de Cantabria, Universidad de Castilla - La Mancha, Universidad de León, Universidad de Burgos, Universidad de Salamanca, Universidad de Valladolid, ICREA, Universidad de Barcelona, Universidad de Lleida, Universidad, Autónoma de Barcelona, Universidad Politécnica de Cataluña, Universidad de Girona, Universidad de Extremadura, Universidad de Santiago de Compostela, Universidad de A Coruña, Universidad de Vigo, Universidad de Alcalá, Universidad de Autónoma de Madrid, CSIC, INTA, Universidad Carlos III de Madrid, Universidad Complutense de Madrid, Universidad Nacional de Educación a Distancia, Universidad Politécnica de Madrid, Universidad Rey Juan Carlos, Universidad de Murcia, Universidad de Navarra, Universidad Pública de Navarra, Universidad del País Vasco, Universidad de la Rioja, Universidad de Alicante, Universidad Jaume I de Castellón, Universidad Miguel Hernández de Elche, Universidad Politécnica de Valencia, and Universidad de Valencia Coordinator: M. A. López-Cerdá, Universidad de Alicante.

ABC Learning Based on Competences: Intermediation System Based on the Semantic Web http://abc.cesga.es

Principal Researcher: A. Gómez Tato, CESGA. Financing: Spanish Ministry of Science and Innovation. Project Code: CSD2006-00032. Budget: 7,500,000.00€. Period: 03/10/2006 – 31/12/2011. Objectives: This Ingenio-Consolider Project is designed to quantitatively and qualitatively increase the presence of Mathematics in science, technology, and innovation.

Partners: CESGA, UVIGO. Coordinator: CESGA. Principal Researcher: M.J. Rodríguez Malmierca. Financing: Director General RTD, Galician Regional Government, (Xunta de Galicia). Project Code: 08SIN004CT. CESGA budget: 96,428.65€. Total budget: 178,494.95€. Period: 01/09/2008 – 31/10/2011. Objectives: The ABC project goes deeper into e-Procura project findings. It is financed by the Director General for RTD of the Galician Government.

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ePROCURA Standards-based Intermediation System for the Search for Personalised Courses Using Semantic Technologies Partners: UVIGO, CESGA. Coordinator: CESGA. Principal Researcher: M. J. Rodríguez Malmierca. Financing: Galician Regional Government (Xunta de Galicia). Project Code: 08SIN004CT. CESGA budget: 96,428.65€. Total budget: 178,494.95€. Period: 01/09/2008 – 31/10/2011. Objectives: The aim of the project is the design, development, and launching of an intermediation system specifi cally oriented toward the personalised search and localisation of courses that permits those in search of training to display the full offer available on the Web and to select that which is of real interest.

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ICTeachers Application of Pedagogical Competencies and Skills for Teachers Partners: Die Berater, Austria, Österreichische Computer Gesellschaft Austria, Universidade de Santiago de Compostela, Spain, Centro de Supercomputación de Galicia, Spain, Westminster Business School, University of Westminster, U.K., VIA University College-Læreruddannelsen i Århus, Denmark, y Nyugat-magyarországi Egyetem, Információs Társadalom Oktató és Kutató Csoport.

69


CESGA Annual Report 2011

e-Learning & Collaboration Tools Projects

GIS Projects

Hungary Coordinator: M. Röhsner, Die Berater. Principal Researcher: M. J. Rodríguez Malmierca, CESGA. Financing: European Commission Lifelong Learning Programme Project Code: 141882-2008-LLP-AT-COMENIUS-CM. CESGA budget: 22,792.00€. Total budget: 384,902.00€. Period: 01/11/2008 – 01/02/2011. Objectives: This project is designed to improve the ICT competencies and skills that Primary and Secondary Teachers have (at a European level) for which the main goal is to promote ICT use in primary and secondary education and, as a consequence, improve the quality of teaching and learning.

METEOSIX Geographical Information System for the Management and Distribution of Meteorological and Oceanographic Information of Galicia http://meteosix.cesga.es

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RURAL SCHOOLS Rural Schools Virtual Communities for Education in the Cloud http://rural.cesga.es Partners: CRA Boqueixón-Vedra, CESGA. Coordinator: CESGA. Principal Researcher: M. J. Rodríguez Malmierca. Financing: HP Labs. Project Code: None. CESGA budget: 40,500.00€. Total budget: 67,000.00€. Period: 01/09/2010 – 31/12/2011. Objectives: The aim of the project is to test a Cloudbased solution to provide rich media e-collaborative and learning services to disperse rural school networks.

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WIKI-SKILLS Partners: Fondation Ynternet.org (Switzerland ), die Berater (Austria), Ellinogermaniki Agogi (Grecce ), Universidad de Barcelona (Spain), MAC-Team (Belgium), HEIG-VD (Switzerland), CESGA (spain), Wikimedia.se (Sweden). Coordinator: Fondation Ynternet.org (Switzerland). Principal Researcher: M. J. Rodríguez Malmierca. Financing: European Commission. Project Code: 519291-LLP-1-2011-1-CH-KA3-KA3MP. CESGA budget: 41.000 €. Total budget: 399.528€. Period: 01/01/2012 – 01/01/2014. Objective: The project aims to analyse and apply benefits of using the free software tool wiki for lifelong learning programmes, thus empowering civic behaviour, social inclusion, employability, cultural understanding and abilities to learn autonomously.

70

Partners: MeteoGalicia, Laboratorio de Medio Ambiente de Galicia (LMAG), USC, UDC. Coordinator: LMAG. Principal Researcher: Francisco Landeira Vega. Financing: Directorate General for RTD, Galician Regional Government (Xunta de Galicia). Project Code: 09MDS034522PR. CESGA budget: 35,172.75€. Total budget: 157,430.00€. Period: 30/10/2009 – 31/10/2012. Objective: This project aims to provide adequate organisation, management, and dissemination of meteorological and oceanographic information in Galicia by implementing GIS components and web services.

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IDEPATRI Design and Development of a Data Model for an Archaeological SDI of the Iron Age in Galicia http://idepatri.cesga.es Partners: CESGA, USC. Coordinator: CESGA. Principal Researcher: Francisco Landeira Vega. Financing: Directorate General for RTD, Galician Regional Government (Xunta de Galicia). Project Code: 09SEC002CT. CESGA budget: 61,180.00€. Total budget: 121,762.00€. Period: 30/10/2009 – 31/10/2012. Objective: This initiative aims to create an operational system for the generation and supply of data from archaeological activities. The coordinated efforts of several research groups will design a platform for the exchange of archaeological geospatial information via the Internet.

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CESGA Annual Report 2011

GIS Projects

Knowledge & Technology Transfer Projects

FAROS Integral Networking of Fishing Sector for Sustainable Exploitation of Marine Resources http://faros.cesga.es/faros/geo/index.php?lang=es

EVITA Exchange, Valorisation, and Transfer of regional best policy measures for SME support on IT and e-business Adoption

Partners: IIM-CSIC, CESGA, APV Puerto Vigo, CETMAR, IEO, INRB-IPIMAR. Coordinator: IIM-CSIC. Principal Researcher: Francisco Landeira Vega. Financing: European Commission. Project Code: LIFE08 ENV/E/000119. CESGA budget: 174,656.00€. Total budget: 1,063,357.00€. Period: 01/01/2010 – 29/03/2013. Objectives: The main objective of the project is the development and implementation of an efficient and integral discard and bycatch management network, implying all actors present in the fishing sector (fleets, ports, auctions, industries, etc.), which aims at both the minimisation of discards/by-catch as well as their optimal evaluation in order to recover and to produce valuable chemicals of interest in the food and pharmaceutical industries.

Partners: CESGA, GRNET, COPCA, NUTEK, CCIMP, FTZ, eCLC SAITC, Southern Aegean Region, Sinergija DA, LTC- Latvia. Coordinator: Greek Research and Educational Network (GRNET). Principal Researcher: Ramón Basanta Cheda. Financing: INTERREG IVC. CESGA budget: 135,685.00€. Total budget: 1,708,110.00€. Period: 01/12/2008 – 30/09/2011. Objective: The main aim of the project is to reinforce social, economic, and territorial cohesion by making ICT products and services more accessible within less-developed regions, becoming an economic, social, ethical, and political imperative according to the Lisbon Agenda. Consequently, it is crucial that successful policy practices, recognised by the European Commission as “best practices”, are transferred from the regions that have already successfully implemented them to regions that are just now designing policy measures for improvement of SME competitiveness through better access to the knowledge economy. In addition to the exchange of know-how, EVITA proposes the pilot implementation of these practices together with the development of new approaches such as the integration of e-learning techniques and methodologies for reaching SMEs in remote areas.

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CESGA Annual Report 2011

Network Communications Projects

Other grants for Research

PASITO Platform for the Analysis of Telecommunications Services http://www.rediris.es/proyectos/pasito/

ISABEL BARRETO PROGRAMME 07 Human Resources

Partners: RedIRIS, CESCA, CESGA, CICA, I2BASK, UPV/ EHU, Fundación I2CAT, Grupo de Red del IMDEA, UAM, UCIII, UGR, UMU, UPC, UPM, UPV, UVIGO. Coordinator: RedIRIS. Principal Researcher: Ignacio López Cabido. Financing: Spanish Ministry of Industry, Tourism and Trade. CESGA budget: 0.00€. Total budget: 705,000.00€. Period: 03/09/2007 – 30/12/2011. Objectives: The project aim is to launch a national communications network for the testing of new services.

Principal Researcher: Andrés Gómez-Tato. Financing: Directorate General for Research Development and Innovation (DXIDI). Project Code: Human Resources Programme, Subprogramme Isabel Barreto. CESGA budget: 72,000.00€. Period: 2008-2011. Objectives: This programme focuses on defining a scientific career that may provide opportunities for the training and consolidation of researchers and technicians and allow them to have a stable position in the Galician R+D+I system.

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ISIDRO PARGA PONDAL PROGRAMME 08 Human Resources Financing: Directorate General for Research Development and Innovation (DXIDI). Project Code: Human Resources Programme, Subprogramme Isidro Parga Pondal. CESGA budget: 108,000.00€. Period: 2009-2011. Objectives: This programme focuses on defining a scientific career in order to provide chances for training and consolidation of researchers and technicians that may allow them to have a stable position in the Galician R+D+I system.

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ANGELES ALVARIÑO PROGRAMME Human Resources Financing: Angeles Alvariño Programme is part of the HHRR Programme – Galician RTD Plan, funded by Regional Ministry for Economy and Industry. CESGA budget: 81,666.66€. Period: 2010-2012. Objective: Enhance the action of inclusion of recent doctors enabling the improvement of their training.

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ISABEL BARRETO PROGRAMME Human Resources Financing: Isabel Barreto Programme is part of the Human Resources Programme - Galician RTD Plan, funded by the Galician Regional Ministry for Economy and Industry.

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CESGA Annual Report 2011

Other grants for Research

CESGA budget: 46,000.00€. Period: 2010-2011. Objective: Hiring and training of technicians and agents for innovation and management of RTD projects to strengthen the research capacity of RTD Centres.

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LUCAS LABRADA PROGRAMME Financing: Lucas Labrada Programme is a part of the HHRR Programme – Galician RTD Plan, funded by Regional Ministry for Economy and Industry. Budget: 40,250 €. Period: 2010-2011. Objective: Promotion of training and specialization of technicians and agents of innovation and management of RTD projects in public research organisations of the Regional Government of Galicia.

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“SERVICE OF PROMOTION OF HIGH PERFORMANCE COMPUTING IN INDUSTRY” Financing: Cooperation Programmes - Directorate General for Employment Promotion – Regional Ministry for Work and Welfare. CESGA budget: 27,434.34€. Period: 2011-12 (2 contracts, 9 months each). Objective: Cooperation programmes in the field of collaboration with Public Administration agencies, other than the local, universities and non-profit entities, for hiring of unemployed workers.

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CESGA Annual Report 2011

Research Networks & Technological Platforms in which CESGA actively participated in 2011

CAPAP-H High Performance Computing Network on heterogeneous parallel architectures http://capap-h.uji.es/ Members: 13 research groups from Spanish Universities and CESGA. Coordinator: Enrique S. Quintana-Orti, Universidad Jaime I de Castellón. Financing: Spanish Ministry for Science and Innovation. Period: 15/06/2010 – 14/06/2011. Objectives: The objectives include the facilitation of the exchange and transfer of knowledge and experiences among the different research groups interested in CAPAP-H in a way that will promote cooperation among them. Another is to assist with the consolidation and dissemination of existing knowledge concerning CAPAP-H. A third objective is to promote the development and use of new techniques and methodologies that make CAPAP-H possible, principally along those lines in which the Partners are researching. Another objective is to optimise and to organise individual efforts in order to identify and reach the most ambitious objectives such as consolidating the community that works in this environment in a way that will augment their specific weight at an international level, in order to later obtain its own identity in the European Research Space. Another goal is to tighten the relations between the participating groups in the network as well as other public and private organisations, national or international, that collaborate in the development of publications, projects, conferences, and seminars.

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EUROPEAN e-BUSINESS SUPPORT NETWORK http://ec.europa.eu/enterprise/e-bsn/ Members: Over 160 Business Associations, University based research groups, Industries, Government bodies, Technology Centres throughout Europe. Coordinator: Iordana Eleftheriadou, European Commission. Financing: European Commission. Objectives: eBSN was funded in order to improve cooperation and increase synergy within the European space of commercial community policy. eBSN activities focus on the creation of networks and the exchange of best practices. More concrete objectives are listed below. Organise meetings of managers in order to adopt decisions in the field of business with the objective of sharing information and discussing the orientation to enlighten strategic policies. Provide a platform for the coordination of policies among European Union

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members. Provide a “one-stop-shop” in order to obtain information about initiatives and regional, national, and European financing possibilities for SMEs. Organise special meetings of governmental experts as a platform for sharing practical experience and to identify future challenges.

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eMOV Spanish Platform of Wireless Communications http://www.idi.aetic.es/emov/ Members: Over 150 Industrial Companies, Professional Associations, Universities, and Research and Technology Centres. Coordinator: Luis Jorge Romero, Telefonica. Financing: Spanish Ministry of Industry, Tourism and Commerce, Ministry of Education and CDTI. Objectives: The objective of the Spanish Platform of Wireless Communications (eMOV) is to contribute to the strengthening of the agents who play a role in the development of mobile and wireless systems and services. In the end, this should have the effect of improving the economic situation of the sector in terms of the creation of employment and the generation of wealth, as well as to contribute to raising productivity and well-being through the adoption of mobile systems and services in other sectors and in Spanish society as a whole.

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RED ESPAÑOLA DE e-CIENCIA SPANISH e-SCIENCE NETWORK http://www.e-ciencia.es Members: ACUALSA/UAL, ADE/UJ, ARCO/UNEX, ARCOS/ UC3M, ArTeCS/UCM, ATC/UCBIFI/UNIZAR, BSC, CESCA, CESGA, CeSViMa, CETA-UAA/CIEMAT, CETA-USE/CIEMAT, CFM/CSIC-EHU, CGG/CEIT, CICA, CIEMAT, CNB/CSIC, CNDS/ UPC, DELi/DEUSTO, DIPC/UPV, DPCS/UOC, e-CA, EEC/UNEX, ESAC-CSG/ESA, ETSF/UPV, Fi2cat, GAC/UDC, GAC/UMA, GAC/USC, GACSO/UAB, GASDS/UCM, GB/CIPF, GB/UPVLC, GCC/INTA, GCOC/UPVLC, GEA/UNEX, GFA/UGR, GFAE/USC, GFEAE/UB, GFTAE/UGR, GFTS/FATRONIK, GGC-IFIC/CSIC, GGE/UVEG, GGRID/UPNA, GHPC-CTI/CSIC, GIDS/UPM, GMA/ UC, GMI/UPVLC, GMT/UPVLC, GQMA/UPVLC, GQT/ UPV, GQTC/UVEG, GRTC/US, GRV/EUVE, GRyCAP/UPVLC, GTC/ UPVLC, i2BASK, I3A/UNIZAR, IFAE/UAB, IFCA-GRID/CSIC, IFISC/ CSIC, IMDEA-Networks, IMDEASoftware, IRAM/UGR, ISG/UPV, LabGP/IBMCP, LMFC/UPM, LNF/CIEMAT, MICINN, MTC-LABSIS/ USC, NEIKER, OEG/UPM, PIC, PRHLTG/UPVLC, PURG/UVEG, QcyCAR/UCLM, RAAP/UCLM, REBIUN, RedIRIs, RETICS/UCLM,


CESGA Annual Report 2011

Research Networks & Technological Platforms in which CESGA actively participated in 2011

SAVIE/UPVLC, SBG, SCompBio/CNIO, SDBG/ESI, SGI/IZO/EHU, SPAS/UAH, TIC/CIEMAT. Coordinator: Vicente Hernández García, Universidad Politecnica de Valencia. Financing: Spanish Ministry of Science and Innovation Objective: The Spanish e-Science Network is designed to organise, coordinate, and move e-Science forward in Spain, as well as to constitute a tool that is complementary to projects, infrastructure programmes, and other resources within the e-Science environment. The general objectives are listed below: to have an e-Science infrastructure coordinated among different institutions that facilitates user access from different areas of science to supercomputing and GRID infrastructure resources, to improve Spanish participation in European e-Science projects, to improve scientific excellence by means of access to e-Infrastructures, to create an e-Science culture by way of training, dissemination, and promotion of the e-Science concept, and to consolidate scientific relations with European countries, particularly with Portugal, and with other nonEuropean countries of strategic interest for Spain.

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GRIDCHEM GRID Computing in Chemistry http://w3.cost.esf.org/index.php?id=189&action_number=D37 Members: Research institutions from 18 European states. Coordinator: Hans Peter Luthi, Physical Chemistry Laboratory - ETH Zurich. Financing: COST (European Cooperation in Science and Technology). Objectives: One objective is to facilitate the creation and utilisation of distributed computing infrastructures (GRID) in chemistry with the goal of taking chemical computational models and simulations to new frontiers of complexity and to a new time-to-solution regime. This will stimulate innovation in the creation and manipulation of chemical knowledge. The fields of application include traditional chemistry, material science, molecular biology, and environmental chemistry. The presence of chemistry in the network will also have an impact on the development of middleware and the creation and availability of network infrastructures. The final objective is to facilitate and accelerate the transition of researchers to the computational science infrastructure of the XXI century which should, in turn, make European Computational Chemistry much more competitive.

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MATHEMATICA NETWORK CONSULTING AND COMPUTING OF GALICIA http://mathematica.nodo.cesga.es/content/view/13/27 Members: 14 research groups in applied mathematics and computing from Galician Universities and Technology Centres. Coordinator: Wenceslao Gonzalez Manteiga, USC. Financing: Galician Regional Ministry of Education, Xunta de Galicia. Objectives: The goal is to promote research and working relationships among members as well as to transfer of math and computing methods and technology to industry and administrations.

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INES Spanish Technological Platform of Software and Services www.ines.org.es Members: 136 Spanish Telecom Companies, Industries, Business Associations, Technology Centres, and Universities. Coordinator: Santiago Ristol, Atos Origin. Financing: Spanish Ministry of Industry, Tourism, and Commerce. Objectives: The objective is to define a strategic research programme adapted to Spanish necessities and capacities including proposals for unique scientific and technological strategic projects, setting medium and long term goals.

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INSME International Small and Medium Enterprise Network http://www.insme.org Members: Members from 5 continents: governmental bodies, international organisations, international non-profit organisations and representatives of 36 networks and their intermediaries that work in the field of innovation and the transfer of technology to PYMEs. Coordinator: Paolo Anselmo, Italian Business Angels Network (IBAN). Financing: OECD. UNIDO. Objectives: The aim is to create a permanent forum for the promotion and strengthening of multilateral dialogue between stake holders, as follows: to develop “North-South” interaction and cooperation, to facilitate knowledge exchange and the arousal of synergies and economies of scale, and to indirectly support the competitiveness of the SME at local, national, and international levels

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CESGA Annual Report 2011

Research Networks & Technological Platforms in which CESGA actively participated in 2011

RGB Galician Bioinformatics Network http://rgb.cesga.es Partners: Medicina Genomica-Universidad de Santiago de Compostela, Grupo de Poblaciones Geneticas y CytoGenetica-Universidad de Vigo, Grupo de investigacion de Sistemas Complejos-Universidad de Santiago de Compostela, Grupo de Bio-Farmacia- Universidad de Santiago de Compostela, Grupo de MathBioinfo-Universidad de Santiago de Compostela, Grupo de Red de Neuronas Artificiales y Sistemas Adaptativos- Centro de Informatica Medica y Diagnostico Radiologico-Universidad de A Coruna, CESGA. Coordinator: A. Pazos Sierra, UDC. Financing: Galician Regional Ministry of Education, Xunta de Galicia. Objectives: The RGB is an initiative that has the objective of structuring and integrating research and teaching activities in Bioinformatics that take place in Galicia.

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RED-GHPC Galician High Performance Computing Network http://ghpc.udc.es Members: Grupo de Antenas-Universidad de Vigo, Grupo de Arquitectura de Computadores-Universidad de A Coruna, Grupo de Arquitectura de Computadores - Universidad de Santiago de Compostela, Grupo de Fisica de la Atmosfera y el Oceano-Universidad de Vigo, Grupo de Fisica no LinealUniversidad de Santiago de Compostela, Grupo Integrado de Ingenieria-Universidad de A Coruna, Grupo Laboratorio de Sistemas -Universidad de Santiago de Compostela, Grupo de Metodos Matematicos y Simulacion Numerica en Ingenieria y Ciencias Aplicadas-Universidad de A Coruna, Grupo de Quimica Teorica y Computacional-Universidad de Santiago de Compostela, Grupo de Resolucion Numerica de Ecuaciones en Derivadas Parciales- Universidad de Santiago de Compostela, Centro de Investigacion e Informacion Ambiental (CINAM), and Centro de Supercomputacion de Galicia (CESGA) Coordinator: Ramon Doallo, UDC. Financing: Galician Regional Ministry of Education, Xunta de Galicia. Objectives: The Galician Thematic Network of High Performance Computing (Red G-HPC) is designed to put in contact and to propitiate collaboration among groups and research centres of the University System of Galicia (USG) and users of HPC technologies (High Performance Computing). The Red G-HPC network has two fundamental purposes:

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1. to promote interdisciplinary research collaboration among groups integrated in the network as well as other research groups or companies that may be interested in research and/or in the development of technologies that require supercomputing or other HPC techniques, and 2. the organisation of training courses, conferences, seminars, or workshops that help to disseminate knowledge concerning HPC technologies.

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RETGALIA Galician Technology Centre Network http://www.retgalia.org Members: 21 Technology Centres of Galicia. Coordinator: Javier García Tobío, CESGA. Financing: Galician Regional Government, Xunta de Galicia. Objective: The aim is to coordinate the Technology Centres that operate in Galicia in a way that all potentialities will be taken advantage of, thereby contributing to the achievement of total quality in the Galician system of innovation. The intention is to also support the development of specific actions for the dissemination of knowledge, information, and promotion of science and technology as well as the offering of services to businesses.

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ELEARNINGEUROPA.INFO http://www.elearningeuropa.info Members: European Union e-Learning community and stake holders. Coordinator: María José Rodríguez Malmierca (CESGA). Financing: European Commission. Objective: The aim is to promote innovation in e-learning throughout a person’s lifetime.

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I+DEA Audiovisual Industry Technology Platform http://www.idea.org.es/?q=gl/node/121 Members: The Galician Audiovisual Technological Platform is composed of businesses that are active in strengthening RTD and innovation, universities, technology centres, and other entities committed to technological progress in the audiovisual industry of Galicia, managers of policies and grant programmes, and the business associations related with the sector.


CESGA Annual Report 2011

Research Networks & Technological Platforms in which CESGA actively participated in 2011

Coordinator: Xunta de Galicia / Galician Audiovisual Cluster. Financing: Xunta de Galicia. Objective: The Technological Platform i +dea is an open work forum for the Galician audiovisual industry and research entities and other organisations related to their scientiďŹ c and technological progress. The strategic objectives include: to elaborate a consensual vision of the priorities of the RTD of the sector, to develop a work programme that will stimulate technological advancement in the sector and exploit new business opportunities, to achieve better collaboration, coherence, and critical mass in RTD activities that are promoted for the sector, and to insert the strategic objectives of the sector into the organisations and forums of in uence regarding RTD material.

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CESGA Annual Report 2011

GIS The

GEOGRAPHIC INFORMATION SYSTEMS

objective of the Department of Geographic Information Systems includes conducting analysis and calculus projects in the area of GIS, working with and processing raster and vector geo-referenced information, alphanumerical data bases, conducting studies in the ďŹ eld that include analysis, programming, visualization, and diverse outputs (print, applications, intranet, Internet). In addition, this department is responsible for the promotion and support of the use of GIS technology in the research community.

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CESGA Annual Report 2011

NOTEWORTHY ACTIVITY IN 2011. Projects

MeteoSIX:

Geographical Information System for Management and Distribution of Meteorological and Oceanographic Information of Galicia.

This project aims to provide adequate organisation, management, and dissemination of meteorological and oceanographic information in Galicia by implementing GIS components and web services.

IDEPatri:

Design and Development of an archaeological data model for the Iron Age in Galicia.

This initiative aims to create an operational system of generation and supply of data from archaeological activities. The coordinated efforts of several research groups will design a platform for the exchange of archaeological geospatial information via the Internet.

FAROS:

Integral Networking of Fishing Sector Actors to Organize a Responsible, Optimal and Sustainable Exploitation of Marine Resources.

The main objective of the project is the development and implementation of an efficient and integral discards and by-catch management network, involving all actors present in the fishing sector (fleets, ports, auctions, industries, etc.). It aims for the minimization of discards/by-catch as well as their optimal valorization to recover and to produce valuable chemicals of interest in the food and pharmaceutical industry.

Dissemination Activities

“Surnames of Galicia” Map Server The Map of Surnames, developed by the Galician Language Institute (ILGA), University of Santiago, was maintained operative.

Sueloempresarial.com The web of industrial parks developed for the Consorcio Zona Franca of Vigo, was maintained operative.

Gas Stations Map This web with the distribution of gas stations in Galicia, was maintained with gas prices updated weekly.

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CESGA Annual Report 2011

e-LEARNING Objectives To conduct research in the area of e-learning and collaborative applications in different environments. To promote and disseminate the use of ICT applied to learning and collaboration processes, and to promote the use of e-Learning and collaborative tools in research and education. To provide e-Learning services and to maintain e-Learning and collaboration tools and platforms available for CESGA’s users.

& COLLABORATION TOOLS

2011 Activity Highlights 

     

e-Learning Technological Resources: •

Aula CESGA. e-Learning and online collaboration suite for blended learning and online learning proposals.

Audio and video streaming for training sessions.

Professional videoconferencing equipment for training sessions and meetings in real time.

Seminar. On-line live collaboration and training platform.

Asynchronous collaboration environment for groups.

Hardware for mobile learning and T-learning.

Web 2.0 tools for e-learning and collaboration.

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

  

Technical support and provision of e-Learning rooms for two post graduate degree courses related to the use of ICT in archeology organised by INCIPIT - CSIC. Collaboration in the planning, development, and evaluation of training activities for CESGA personnel and HPC users. Invitation to International HP Catalyst Summit in New Delhi, India to present Rural School & Cloud Computing Project. Participation in the high-level work group concerning Ethics and ICT, organised by the European Commission “Ageing and ICT”. Aula Cesga, our e-Learning and collaborative platform, reaches 20.000 users and 700 online courses. Collaboration on the web page of the European Union: elearningeuropa.info Collaboration with Galician Ministry for Culture, Education & University Organizationon training activities for teachers such as the production of various e-learning courses concerning didactic uses of ICT and open source tools for educational contents. Consulting activities in the field of new technologies applied to teaching and learning for Galician universities, primary, and secondary education centres. Publication of 1 article in international proceedings. Participation in three University official Master courses. Presentations at 3 international conferences in ICT and Education sectors.


CESGA Annual Report 2011

Participation in 5 e-learning projects during 2011

“Rural Schools & Cloud Computing” (Rural Schools Virtual Communities for Education in the Cloud) This is an international research project financed by HP Labs in California along the “Cloud computing and education” line. We are designing, implementing and evaluating the use of Cloud computing as a means of sharing, learning, and getting the most out of tight IT resources located in a small rural school network.

“ICTeacher” ICT competencies and pedagogical application skills for teachers This was a proposal to develop a course for the European Computer Driving License module to develop ICT skills for teachers. ICTeacher was a project financed by the European Commission within the frame of the Lifelong Learning program.

“E-Procura” Standard Based Semantic Technology Mediation System for Personalised Course Searches. e-Procura was a research project aimed at developing a centralized semantic based search engine which allows personalized on-line searches for training courses. This search engine is currently providing information from the 3 universities of Galicia. It was financed by the Directorate General for RTDI of the Government of Galicia.

“ABC” Competence Based Learning. Semantic Technology Based Mediation System ABC project aims to expand on e-Procura project findings. It targets learning based on competencies and it is an intermediation system based on semantic web technologies. It is financed by the Directorate General for RTDI of the Government of Galicia.

“Wiki-skills” Empowering and fostering social, professional, cultural and civic skills through pedagogical uses of wiki technologies and methodologies. This European research project was approved in 2011 under LLP Key Action 3. It aims to analyse and develop methodologies and training materials to facilitate the use of wikis at school, university, adult and vocational education.

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CESGA Annual Report 2011

KNOWLEDGE & TECHNOLOGY TRANSFER After

shifting its focus during 2011, in order to accomplish the strategic goal of becoming CESGA’s Transfer Department, the area focused on the new task of identifying and dealing with the transfer of CESGA’s computational science research as well as leveraging opportunities of collaborating with the industry. The transfer activity meant that Department activities were mainly focused on encouraging transfer, as well as trying to increase collaboration with industry. It also meant closest cooperation and increasing integration with all departments, in order to leverage transfer opportunities. Transfer Department also dealt with CESGA’s other department’s requests for publication of scientific or project related production. The Department managed ISO 9001 Quality Certification and successful integration of UNE 166.002 within the system.

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CESGA Annual Report 2011

2011 Highlights

Started the implementation of the Operational Plan for Transfer.

Identification, mapping and definition of services. Billing strategy. Collaboration and offer tracking. Agreements.

Home advice to companies and organisations focused on transfer.

CAPITA resolution agreement and transfer.

EVITA European project most successful finalization, CESGA being the only partner among 10 in achieving the full implementation of results.

First specific training in transfer (transfer function RedOTRI Course).

Transfer management of the first transfer-related project towards industry, during the new stage of the dept. (e-IMRT).

Completing the Second seminar for SMEs with great success.

Conducting the operational panel PMW related to transfer and policies to support businesses in ICT, with the participation of policy makers and stakeholders of different entities, as well as other regions and countries.

Development, validation and implementation of XD system in Alfresco for transfer.

Participation in panel SXMIT related to Digital Agenda in Galicia 2014.gal

Participation in business forum APD.

Participation in the Policy Maker Workshop in Vilnius, Lithuania.

Participation in Technology Transfer Workshop for CIS companies in Ferrol, Spain.

Participation in Policy Maker Workshop in Riga, Latvia.

Participation in an Innovation seminar targeted to the Galician Network for Innovation Companies.

Participation in the Seminar of Innovation and Technology-based Entrepreneurship of CSIC.

Participation in the Final Conference of EVITA project.

Participation Top ICT Event, Marseille.

Participation in a Knowledge event, Council of Chambers of Commerce, for industry transfer.

Participation in supply and demand technology panels related to industry transfer in LOXISGA

Renewal of the ISO9001:2008 certification and integration with the UNE166002 cert. in collaboration with UGIDI.

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CESGA Annual Report 2011

EVITA Project Events in Galicia

On

Thursday, June 22th, were held in A Coruña three major EVITA events: a EVITA dissemination event, a Policy Maker Workshop and a Seminar for SMEs. To the EVITA Dissemination event attended about one hundred people, among SME’s representatives and policy makers. The aim of the event was to present EVITA aims and explain the Project methodology to improve SMEs competitiveness by means of leveraging their digital capabilities, as well as the transfer of European best practices identified within the Project. The event was presented by Mr. Ramon Basanta, from CESGA, the EVITA Galician partner. He introduced Ms. Sofia Mavrogianni, from GRNET (Greece), the leader of the Project, who introduced EVITA, its goals and its methods for helping European SMEs to take benefit of e-learning, internet and ICT solutions. After Ms. Mavrogianni, Ms. MarlèneKorsia, from CCIMP (Marseille, France) presented CCIMP ICT program, explaining how CCIMP succeeded in leveraging SMEs capabilities by means of workshops, training and support. Finally, Mr. Carles Revilla, from Catalonian Development Agency ACC1Ó, explained the 2BDigital program.

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The EVITA Policy Maker Workshop was attended by 17 representatives from several public institutions, in charge of supporting SMEs and entrepreneurs. Other private institutions representing business associations attended, as well, to explain more accurately the SMEs needs. After a brief introduction on the transfer goals of the workshop, both EVITA project and selected best practices from Marseille and Catalonia were presented by their representatives. After that, there were several rounds of interventions by the experts, focusing on different aspects of the barriers, problems associated with the transfer, as well as proposals and recommendations for better implementation. The EVITA Training Seminar was the second one held in Galicia, and it confirmed the success of EVITA Methods, as this second time there were great expectation among SMEs. It was not possible to cover all the demand for places in the seminar. After an overview and summary of the previous seminar session, the focus moved to advanced issues on Digital Marketing and Web 2.0 as well as Web 3.0. The seminar was conducted by Ms. Montserrat Peñarroya, who, on view of the general comments after the training, managed not just to train the attendees on the Digital Marketing skills, but, not least important, convinced them of the need to use the new digital tools to improve their competitiveness. To the seminar attended 74 representatives of Galician SMEs.


CESGA Annual Report 2011

TRAINING ACTIVITIES Training Activities in 2011. CESGA provides training opportunities for users and personnel. CESGA’s users, RTD Companies personnel, public administration officials, university teachers, researchers, students, and the Centre’s personnel benefited from training activities carried out in 2011. CESGA’s Annual Training Plan is the keystone around which the organisation of these activities is structured. During 2011, the Centre participated in the organisation of a total of 45 training activities, distributed as indicated in the table below. The vast majority of these activities were related to the installation and optimal use of advanced technologies. Most courses focused on topics related to the best use of computing systems, and included topics such as compilation, optimisation, parallelisation, programming languages, debugging, and algorithms. In 2011, we highlighted the celebration of the third edition of the CESGA Computational Science Summer School which took place with training sessions, speakers, and students of the highest quality.

Number of courses:

29

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CESGA Annual Report 2011

TRAINING FOR USERS

Activity

Type

Responsible Organisation

Start

End

CESGA Computational Science Summer School 2011

Course

CESGA

4/07/2011

30/09/2011

140

Programación científica en C

Course

CESGA

5/07/2011

08/07/2011

20

Programación en Fortran

Course

CESGA

11/07/2011

15/07/2011

20

Compilación, ejecución y optimización de programas científicos

Course

CESGA

18/07/2011

22/07/2011

20

Introducción a algoritmos de resolución de aplicaciones científicas

Course

CESGA

26/07/2011

29/07/2011

20

Programación en OpenMP

Course

CESGA

30/08/2011

02/09/2011

20

Programación en MPI

Course

CESGA

05/09/2011

09/09/2011

20

Herramientas de desarrollo de aplicaciones paralelas: Debugging y análisis de rendimiento

Course

CESGA

12/09/2011

16/09/2011

20

Workshop

CESGA

04/05/2011

04/05/2011

6

Seminar

CESGA

12/12/2011

14/12/2011

15

Uso del SVG

Xornada de Formación Producto Sanitario - Marcado CE

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Hours


CESGA Annual Report 2011

TRAINING FOR CESGA STAFF

Activity

Type

C++ científico

Course

OpenNebula 2.0

Responsible Organisation

Start

End

Hours

CESGA

19/09/2011

22/09/2011

16

Course

CESGA

05/05/2011

06/05/2011

14

I/O paralelo MPI/Threads

Course

CESGA

14/04/2011

15/04/2011

8

Administración VNX

Course

CESGA

18/10/2011

20/10/2011

16

Switches HP

Course

CESGA

18/05/2011

19/05/2011

8

Hardware SL y DL

Course

CESGA

24/05/2011

24/05/2011

8

Herramientas de gestión iLO HP SIM, HP IRM

Course

CESGA

09/05/2011

11/05/2011

16

Administración avanzada de S.O. RED HAT Linux

Course

CNTG

24/01/2011

17/02/2011

64

Optimización en la gestión de multiproyectos

Course

FEUGA

27/10/2011

28/10/2011

12

Planificación y diseño eficiente de pruebas de software

Course

CNTG

09/05/2011

12/05/2011

20

Protección de la innovación en Empresas de Base

Course

Online

06/07/2011

20/07/2011

40

Creación de webs para dispositivos móbiles

Course

CEMIT

31/10/2011

04/11/2011

30

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CESGA Annual Report 2011

TRAINING FOR CESGA STAFF

Activity

Type

Curso de creación de videoxogos

Course

Desarrollo de componentes de negocio con tecnología EJB

Responsible Organisation

Start

End

Hours

CMG

26/09/2011

29/09/2011

10

Course

CNTG

14/03/2011

29/03/2011

48

Introducción a los servicios web GIS OGC

Course

CESGA

09/05/2011

13/05/2011

20

Transferencia, protección, comercialización resultados I+D+i

Course

USC

17/10/2011

19/10/2011

16

20/01/2011

21/01/2011

15

2º Workshop en Computación de Altas Prestaciones sobre Arquitecturas Paralelas Heterogéneas

Workshop

Hardware SL y DL

Course

CESGA

24/05/2011

24/05/2011

8

Workshop on Visualization of Large Scientific Data

Workshop

Italia Cineca

14/06/2011

15/06/2011

14

Novo plan xeral contable adaptado as ONLs

Course

13/10/2011

13/10/2011

3

Optimización en la gestión de multiproyectos

Course

FEUGA

27/10/2011

28/10/2011

12

POCTEP

25/05/2011

25/05/2011

5

FEUGA

13/12/2011

13/12/2011

8

Sesiones de Formación organizadas para los proyectos de la 2ª Convocatoria POCTEP

Seminar

Practicum de Redes Sociales

Course

88

CAPAP-H Gijon

Algalia Formación


CESGA Annual Report 2011

DISSEMINATION Objectives

Planning, coordination, and execution of CESGA dissemination activities.

Development and maintenance of communication tools (website, “Díxitos” magazine, annual workshop, annual report, etc.).

Edition of CESGA publications.

Organisation and logistics of the Annual Training Plan for CESGA personnel and users.

Organisation of conferences, workshops, and seminars.

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CESGA Annual Report 2011

2011 Highlights

Putting into production a new content management system for the Centre’s web site, www.cesga.es. This work was developed under the guidance and direction of the Communications department.

Management of media relations: production and distribution of press releases and the organisation of media conferences related to CESGA’s projects and initiatives.

Participation in the organisation and dissemination of courses, workshops, and seminars for CESGA users.

Publication of the periodical magazine, “Díxitos”.

Publication of the 2010 CESGA Annual Activity Report.

Dissemination support to thematic networks, associations, and technological platforms: the Galician Bioinformatics Network (Rede Bioinfo), the Galician Network of High Performance Computing (Rede GHPC), the Spanish Network for Mathematics and Industy, and the Galician ICT Technological Platform (VINDEIRA).

Management of the Centre’s profiles in social networks.

Collaboration and participation with CSIC officials in the Exper-i-Ciencia dissemination activity in 2011.

Participation in the Third Regional Workshop of Cities for Science organised by PLACES Open Platform (Platform of Local Authorities and Communicators Engaged Science), July 7th, Ourense.

Compilation of users’ scientific production data from 2010 and preparation for the collection campaign of the same type of data for 2011.

Support to the Spanish Royal Society of Mathematics (RSME), the International Mathematics Olympics (IMO), the Society of Statistics and Operative Research (SEIO), and the European Courses in Advanced Statistics (ECAS) concerning the hosting of their websites on CESGA servers.

Collaboration regarding the maintenance of CESGA’s ondemand video repository for training and dissemination activities, tv.cesga.es.

Production of user training videos for www.cesga.es.

Organisation and attention to over 500 visitors from 16 different educational and technological institutions.

Support to the Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists, WATOC, held in July, in Santiago de Compostela.

Support to the International Workshop in July “Introduction to Gaussian: Theory and Practice” Organised by Gaussian, Inc. in conjunction with the University of Santiago de Compostela (Prof. Saulo Vázquez) and CESGA.

• •

90

Production of contents related to CESGA for CSIC-Galicia Annual Report. Communication, public relations, and dissemination support for the Centre’s projects and activities including: EGI-Inspire, EMI, NUBA, RENDER, Formiga-Cloud, EIMRT-II, GIS-Oceano, EGEE-III, Smart-LM, i-MATH, Rural Schools, CLOUDPYME, FAROS, and IDEPATRI.


CESGA Annual Report 2011

ANNEX 1

SCIENTIFIC PRODUCTION REPORTED BY CESGA USERS IN 2011

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CESGA Annual Report 2011

CONSEJO SUPERIOR DE INVESTIGACIONES CIENTÍFICAS

Scientific Articles Published ALEXANDRA WEYER, DOLORES DIAZ, ALEXANDER NIERTH, NILS E. SCHLÖRER AND ALBRECHT BERKESSEL, The L-Leu Hexamer, a Short and Highly Enantioselective Peptide Catalyst for the Juliá– Colonna Epoxidation: Stabilization of a Helical Conformation in DMSO ChemCatChem. ISSN: 1867-3899 http://onlinelibrary.wiley.com/doi/10.1002/cctc.201100243/abstract A. GARCÍA-VELA, Vibrational predissociation dynamics of Cl_2(B)-He_2: A wave packet study (marked as submitted in 2010)  Phys. Chem. Chem. Phys. pp. 12075-12086 A. GARCÍA-VELA Y L. BAÑARES, Wave packet calculations on the effect of the femtosecond pulse width in the timeresolved photodissociation of CH3I in the A-band  Phys. Chem. Chem. Phys. pp. 2228 A. GARCÍA-VELA, R. DE NALDA, J. DURÁ, J. GONZÁLEZ-VÁZQUEZ Y L. BAÑARES, A 4D wave packet study of the CH_3I photodissociation in the A-band. Comparison with femtosecond velocity map imaging experiments  J. Chem. Phys. pp. 154306 A.S. SANZ AND C. SANZ-SANZ AND T. GONZÁLEZ-LEZANA AND O. RONCERO AND S. MIRET-ARTÉS, Quantum Zeno effect: Quantum shuffling and Markovianity  Annals of Physics Vol. 327 No. 4 pp. 1277 - 1289 Doi: 10.1016/j.aop.2011.12.012 http://www. sciencedirect.com/science/article/pii/S0003491611002053 ALCORLO, MARTIN AND MARTÍNEZ-BARRICARTE, RUBEN AND FERNÁNDEZ, FRANCISCO J. AND RODRÍGUEZ-GALLEGO, CÉSAR AND ROUND, ADAM AND VEGA, M. CRISTINA AND HARRIS, CLAIRE L. AND DE CORDOBA, SANTIAGO RODRÍGUEZ AND LLORCA, OSCAR, Unique structure of iC3b resolved at a resolution of 24 Å by 3D-electron microscopy  Proceedings of the National Academy of Sciences Vol. 108 No. 32 pp. 13236-13240 Doi: 10.1073/pnas.1106746108 http://www.pnas.org/content/108/32/13236.abstract ALONSO, MERCEDES AND MIRANDA, CARLOS AND MARTIN, NAZARIO AND HERRADON, BERNARDO, Chemical applications of neural networks: aromaticity of pyrimidine derivatives  Phys. Chem. Chem. Phys. Vol. 13 pp. - Doi: 10.1039/C1CP22001B http://dx.doi.org/10.1039/C1CP22001B AMORIN, MANUEL AND LLAMAS-SAIZ, ANTONIO L. AND CASTEDO, LUIS AND GRANJA, JUAN R., Three-Dimensional Water Channel Embedded in an α,γ-Cyclic Octapeptide-Derived Organic Porous Material Crystal Growth \& Design Vol. 11 No. 8 pp. 3351-3357 Doi: 10.1021/cg101117n http://pubs.acs.org/doi/abs/10.1021/cg101117n ANA ESPINOSA, NADIEZHDA SANCHEZ, JORGE SANCHEZ-MARCOS, ALICIA DE ANDRES AND M. CARMEN MUÑOZ, Magnetism in Undoped and Mn-Doped SnO2 Thin Films: The Role of Oxygen Vacancies  The Journal of Physical Chemistry C pp. 24054-24060. ISSN: dx.doi.org/10.1021/ jp205727b ANDREU, JORDI S. AND CAMACHO, JUAN AND FARAUDO, JORDI, Aggregation of superparamagnetic colloids in magnetic fields: the quest for the equilibrium state  Soft Matter  Vol. 7 No. 6 pp. 2336-2339 Doi: 10.1039/c0sm01424a ANGELES CANALES, JAVIER RODRIGUEZ-SALARICHS, CHIARA TRIGILI, LIDIA NIETO, CLAIRE CODERCH, JOSE MANUEL ANDREU, IAN PATERSON, JESUS IMENEZ- BARBERO, AND J. FERNANDO DIAZ , Insights into the Interaction of Discodermolide and Docetaxel with Tubulin. Mapping the Binding Sites of Microtubule-Stabilizing Agents by Using an Integrated NMR and Computational Approach A  Chem. Biol. No. 6 pp. 789–799. ISSN: 1554-8929

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BERENGUER, JESUS AND BERNECHEA, MARIA AND FERNANDEZ, JULIO AND GIL, BELEN AND LALINDE, ELENA AND MORENO, M. TERESA AND RUIZ, SANTIAGO AND SANCHEZ, SERGIO, Octahedral Alkynylphosphine Ruthenium(II) Complexes: Synthesis, Structure, and Electrochemistry Organometallics Vol. 30 No. 17 pp. 4665-4677 Doi: 10.1021/om2005194 http://pubs.acs.org/doi/abs/10.1021/om2005194 BERENGUER, JESUS R. AND DIEZ, ALVARO AND GARCIA, ANA AND LALINDE, ELENA AND MORENO, M. TERESA AND SANCHEZ, SERGIO AND TORROBA, JAVIER, Remarkable Influence of the Cyclometalating Ligand on the Nuclearity and Properties of Heterobridged (μ-X)(μ-C≡CR) Platinum(II) Complexes Organometallics Vol. 30 No. 6 pp. 1646-1657 Doi: 10.1021/om101172p http://pubs.acs.org/doi/abs/10.1021/om101172p BERENGUER, JESÚS R. AND DÍEZ, ÁLVARO AND LALINDE, ELENA AND MORENO, M. TERESA AND RUIZ, SANTIAGO AND SÁNCHEZ, SERGIO, Luminescent Cycloplatinated Complexes Containing Poly(pyrazolyl)-borate and -methane Ligands  Organometallics Vol. 30 No. 21 pp. 5776-5792 Doi: 10.1021/om200624v http://pubs.acs.org/doi/abs/10.1021/om200624v BERENGUER, JESÚS R. AND DÍEZ, ÁLVARO AND LALINDE, ELENA AND MORENO, M. TERESA AND RUIZ, SANTIAGO AND SÁNCHEZ, SERGIO, Luminescent Cycloplatinated Complexes Containing Poly(pyrazolyl)-borate and -methane Ligands  Organometallics Vol. 30 No. 21 pp. 5776-5792 Doi: 10.1021/om200624v http://pubs.acs.org/doi/abs/10.1021/om200624v BERTOLI, SIMONE AND FERNÁNDEZ-HUERTAS MORAGA, JESÚS AND ORTEGA, FRANCESC, Immigration Policies and the Ecuadorian Exodus  The World Bank Economic Review Vol. 25 No. 1 pp. 57-76 Doi: 10.1093/wber/ lhr004 http://wber.oxfordjournals.org/content/25/1/57.abstract BLAS, JOSÉ RAMÓN AND HUERTAS, OSCAR AND TABARES, CAROLINA AND SUMPTER, BOBBY G. AND FUENTES-CABRERA, MIGUEL AND OROZCO, MODESTO AND ORDEJÓN, PABLO AND LUQUE, F. JAVIER, Structural, Dynamical, and Electronic Transport Properties of Modified DNA Duplexes Containing Size-Expanded Nucleobases  The Journal of Physical Chemistry A Vol. 115 No. 41 pp. 11344-11354 Doi: 10.1021/jp205122c http://pubs.acs.org/doi/abs/10.1021/jp205122c CALERO, CARLES AND FARAUDO, JORDI AND AGUILELLA-ARZO, MARCEL, Molecular dynamics simulations of concentrated aqueous electrolyte solutions  Molecular Simulation Vol. 37 No. 2 pp. 123-134. ISSN: 0892-7022 Doi: 10.1080/08927022.2010.525513 CALERO, CARLES AND FARAUDO, JORDI AND AGUILELLA-ARZO, MARCEL, First-passage-time analysis of atomic-resolution simulations of the ionic transport in a bacterial porin  Physical Review E Vol. 83 No. 2, Part 1 Doi: 10.1103/PhysRevE.83.021908 CALERO, CARLES AND FARAUDO, JORDI AND BASTOS-GONZALEZ, DELFI, Interaction of Monovalent Ions with Hydrophobic and Hydrophilic Colloids: Charge Inversion and Ionic Specificity Journal Of The American Chemical Society Vol. 133 No. 38 pp. 15025-15035 Doi: 10.1021/ja204305b CARRAZANA-GARCIA, JORGE A. AND RODRIGUEZ-OTERO, JESUS AND CABALEIRO-LAGO, ENRIQUE M., DFT Study of the Interaction between Alkaline Cations and Molecular Bowls Derived from Fullerene  The Journal of Physical Chemistry B Vol. 115 No. 12 pp. 2774-2782 Doi: 10.1021/ jp109654e http://pubs.acs.org/doi/abs/10.1021/jp109654e


CESGA Annual Report 2011

CARRAZANA-GARCIA, JORGE A. AND RODRIGUEZ-OTERO, JESUS AND CABALEIRO-LAGO, ENRIQUE M., DFT Study of the Interaction between Alkaline Cations and Molecular Bowls Derived from Fullerene The Journal of Physical Chemistry B Vol. 115 No. 12 pp. 2774-2782 Doi: 10.1021/ jp109654e http://pubs.acs.org/doi/abs/10.1021/jp109654e

DE LARA CASTELLS, MARÍA PILAR AND VILLARREAL, PABLO AND DELGADO-BARRIO, GERARDO AND MITRUSHCHENKOV, ALEXANDER O., Microscopic description of small doped 3He clusters through the full-configurationinteraction nuclear orbital approach: The (3He)N-Br2(X) case revisited International Journal of Quantum Chemistry Vol. 111 No. 2 pp. 406--415 Doi: 10.1002/qua.22627 http://dx.doi.org/10.1002/qua.22627

CHRISTIAN SOLÍS-CALERO, JOAQUÍN ORTEGA-CASTRO, AND FRANCISCO MUÑOZ, DFT Study on Amino-Phospholipids Surface-Mediated Decomposition of Hydrogen Peroxide J. Phys. Chem. C Vol. 115 No. 46 pp. 22945–22953 Doi: 10.1021/jp2064134

DE LARA-CASTELLS, MARIA PILAR AND MITRUSHCHENKOV, ALEXANDER O., A Finite Cluster Approach to an Extended Transition Metal Oxide: A Wave Function Based Study The Journal of Physical Chemistry C Vol. 115 No. 35 pp. 17540-17557 Doi: 10.1021/jp203654m http://pubs.acs.org/doi/abs/10.1021/jp203654m

CORZANA, FRANCISCO AND BUSTO, JESUS H. AND MARCELO, FILIPA AND GARCIA DE LUIS, MARISA AND ASENSIO, JUAN L. AND MARTINSANTAMARIA, SONSOLES AND SAENZ, YOLANDA AND TORRES, CARMEN AND JIMENEZ-BARBERO, JESUS AND AVENOZA, ALBERTO AND PEREGRINA, JESUS M., Rational design of a Tn antigen mimic Chem. Commun. Vol. 47 pp. - Doi: 10.1039/C1CC10192G http://dx.doi.org/10.1039/C1CC10192G

DE LARA-CASTELLS, MARIA PILAR AND MITRUSHCHENKOV, ALEXANDER O., Collective Bosonic Excitations in Doped para-H2 Clusters through the FullConfiguration-Interaction Nuclear Orbital Approach The Journal of Physical Chemistry Letters Vol. 2 No. 17 pp. 2145-2151 Doi: 10.1021/jz200801r http://pubs.acs.org/doi/abs/10.1021/jz200801r

CORZANA, FRANCISCO AND FERNÁNDEZ-TEJADA, ALBERTO AND BUSTO, JESÚS H. AND JOSHI, GURURAJ AND DAVIS, ANTHONY P. AND JIMÉNEZ-BARBERO, JESÚS AND AVENOZA, ALBERTO AND PEREGRINA, JESÚS M., Molecular Recognition of β-O-GlcNAc Glycopeptides by a Lectin-Like Receptor: Binding Modulation by the Underlying Ser or Thr Amino Acids ChemBioChem Vol. 12 No. 1 pp. 110--117 Doi: 10.1002/cbic.201000526 http://dx.doi.org/10.1002/cbic.201000526

DIAZ, LUCIA AND BUJONS, JORDI AND DELGADO, ANTONIO AND GUTIERREZ-DE-TERAN, HUGO AND ÅQVIST, JOHAN, Computational Prediction of Structure−Activity Relationships for the Binding of Aminocyclitols to β-Glucocerebrosidase Journal of Chemical Information and Modeling Vol. 51 No. 3 pp. 601-611 Doi: 10.1021/ci100453a http://pubs.acs.org/doi/abs/10.1021/ci100453a

D LÓPEZ-DURÁN AND R PÉREZ DE TUDELA AND R RODRÍGUEZCANTANO AND T GONZÁLEZ-LEZANA AND M P DE LARA-CASTELLS AND G DELGADO-BARRIO AND P VILLARREAL, Diffusion Monte Carlo description of Cs2(3Σu)–(4He)N clusters: an example of weak dopant–helium interaction Physica Scripta Vol. 84 No. 2 pp. 028107 http://stacks.iop.org/1402-4896/84/i=2/a=028107

FERNANDEZ, EDUARDO J. AND LAGUNA, ANTONIO AND LOPEZ-DELUZURIAGA, JOSE M. AND MONGE, MIGUEL AND SANCHEZ-FORCADA, EVA, Different phosphorescent excited states of tetra- and octanuclear dendritic-like phosphine gold(i) thiolate complexes: photophysical and theoretical studies Dalton Trans. Vol. 40 pp. - Doi: 10.1039/C0DT01385D http://dx.doi.org/10.1039/C0DT01385D

D. DÍAZ, M. C. FERNÁNDEZ-ALONSO, G. CUEVAS, F. J. CAÑADA, J. JIMÉNEZ-BARBERO, On the role of aromatic-sugar interactions in the molecular recognition of carbohydrates. A 3D view by using NMR. Pure Appl. Chem., No. 80 pp. 1827-1835. ISSN: 1365-3075

FERNANDEZ-CASTRO, B. AND MENDEZ-MORALES, T. AND CARRETE, J. AND FAZER, E. AND CABEZA, O. AND RODRIGUEZ, J. R. AND TURMINE, M. AND VARELA, L. M., Surfactant Self-Assembly Nanostructures in Protic Ionic Liquids The Journal of Physical Chemistry B Vol. 115 No. 25 pp. 8145-8154 Doi: 10.1021/ jp203204c http://pubs.acs.org/doi/abs/10.1021/jp203204c

D. LAUVERGNAT, M.L.SENENT, L. JUTIER, M. HOCHLAF, Explicitly correlated treatment of H2NSi and H2SiN radicals: Electronic structure calculations and rovibrational spectra J.Chem.Phys. No. 7 pp. 074301 DANIEL I. BILC, FREDERICO D. NOVAES, JORGE ÍÑIGUEZ, PABLO ORDEJÓN, AND PHILIPPE GHOSEZ , Electroresistance Effect in Ferroelectric Tunnel Junctions with Symmetric Electrodes  ACS Nano . ISSN: 1936-0851 DAVID LÓPEZ DURÁN, RICARDO PÉREZ DE TUDELA, ROCÍO RODRÍGUEZ CANTANO, TOMÁS GONZÁLEZ LEZANA, MARÍA PILAR DE LARA CASTELLS, GERARDO DELGADO BARRIO Y PABLO VILLARREAL, Diffusion Monte Carlo description of Cs2(3Sigma u)-(4He)N clustrers: an example of weak dopant-helium interaction Physica Scripta pp. 28107. ISSN: 0031-8949 DE LA CÁMARA, ALVARO, ANA M. MANCHO, KAYO IDE, ENCARNA SERRANO, CARLOS R. MECHOSO, Routes of Transport across the Antarctic Polar Vortex in the Southern Spring  J. Atmos. Sci. No. 2 pp. 741–752. ISSN: 0022-4928 http://journals.ametsoc.org/doi/abs/10.1175/JAS-D-11-0142.1

RAQUEL FERREIRÓS-MARTÍNEZ, DAVID ESTEBAN-GÓMEZ, ÉVA TÓTH, ANDRÉS DE BLAS, CARLOS PLATAS-IGLESIAS, AND TERESA RODRÍGUEZBLAS Macrocyclic Receptor Showing Extremely High Sr(II)/Ca(II) and Pb(II)/ Ca(II) Selectivities with Potential Application in Chelation Treatment of Metal Intoxication Inorganic Chemistry Vol. 50 No. 8 pp. 3772-3784 Doi: 10.1021/ic200182e http://pubs.acs.org/doi/abs/10.1021/ic200182e FRAGA, RAMÓN AND ZACCONI, FLAVIA AND SUSSMAN, FREDY AND ORDÓÑEZ-MORÁN, PALOMA AND MUÑOZ, ALBERTO AND HUET, TIPHAINE AND MOLNÁR, FERDINAND AND MORAS, DINO AND ROCHEL, NATACHA AND MAESTRO, MIGUEL AND MOURIÑO, ANTONIO, Design, Synthesis, Evaluation, and Structure of VitaminD Analogues with Furan Side Chains Chemistry A European Journal Vol. 18 No. 2 pp. 603--612 Doi: 10.1002/ chem.201102695 http://dx.doi.org/10.1002/chem.201102695 FRANCISCO CORZANA, ALBERTO FERNÁNDEZ-TEJADA, JESUS H. BUSTO, GURURAJ JOSHI, ANTHONY P. DAVIS, JESUS JIMENEZ-BARBERO, ALBERTO AVENOZA, AND JESUS M. PEREGRINA , Molecular Recognition of b-O-GlcNAc Glycopeptides by a Lectin-Like Receptor: Binding Modulation by the Underlying Ser or Thr Amino Acids  ChemBioChem No. 12 pp. 110 – 1. ISSN: 1439-7633

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FRANCISCO CORZANA, JESUS H. BUSTO, FILIPA MARCELO, MARISA GARCÍA DE LUIS, JUAN LUIS ASENSIO, SONSOLES MARTINSANTAMARIA, JESUS JIMENEZ-BARBERO, ALBERTO AVENOZA, AND JESUS M. PEREGRINA , Engineering O-Glycosylation Points in Non-extended Peptides: Implications for the Molecular Recognition of Short Tumor-Associated Glycopeptides Chem. Eur. J. No. 17 pp. 3105 – 3110. ISSN: 0947-6539 FRANCISCO CORZANA,JESUS H. BUSTO, FILIPA MARCELO, MARISA GARCIA DE LUIS, JUAN L. ASENSIO, SONSOLES MARTIN-SANTAMARIA, YOLANDA SAENZ, CARMEN TORRES, JESUS JIMENEZ-BARBERO, ALBERTO AVENOZA AND JESUS M. PEREGRINA , Rational design of a Tn antigen mimic  Chem. Commun No. 47 pp. 5319–5321. ISSN: 1359-7345 FRANCISCO J FERNANDEZ, FERNANDO GARCES, MIGUEL LÓPEZESTEPA, JUAN AGUILAR, LAURA BALDOMÀ, MIQUEL COLL JOSEFA BADIA AND M CRISTINA VEGA , The UlaG protein family defines novel structural and functional motifs grafted on an ancient RNase fold  BMC Evolutionary Biology Vol. 11 No. 273 Doi: 10.1186/1471-2148-11-273 FRAXEDAS, J. AND GARCIA-GIL, S. AND MONTURET, S. AND LORENTE, N. AND FERNANDEZ-TORRENTE, I. AND FRANKE, K. J. AND PASCUAL, J. I. AND VOLLMER, A. AND BLUM, R.-P. AND KOCH, N. AND ORDEJON, P., Modulation of Surface Charge Transfer through Competing Long-Range Repulsive versus Short-Range Attractive Interactions  The Journal of Physical Chemistry C Vol. 115 No. 38 pp. 18640-18648 Doi: 10.1021/jp2050838 http://pubs.acs.org/doi/abs/10.1021/jp2050838 FREIRE, FÉLIX AND SECO, JOSÉ MANUEL AND QUIÑOÁ, EMILIO AND RIGUERA, RICARDO, Chiral Amplification and Helical-Sense Tuning by Mono- and Divalent Metals on Dynamic Helical Polymers  Angewandte Chemie International Edition Vol. 50 No. 49 pp. 11692--11696 Doi: 10.1002/anie.201105769 http://dx.doi.org/10.1002/anie.201105769 GONZÁLEZ PÉREZ, ADÁN B. AND SOUTO, JOSÉ A. AND SILVA LÓPEZ, CARLOS AND DE LERA, ÁNGEL R., Computational Study of the Intramolecular Pericyclic Reactions of Aldazines and Some Pseudopericyclic Variants  European Journal of Organic Chemistry Vol. 2011 No. 16 pp. 2933--2939 Doi: 10.1002/ejoc.201001737 http://dx.doi.org/10.1002/ejoc.201001737 GONZÁLEZ PÉREZ, ADÁN B. AND SOUTO, JOSÉ A. AND SILVA LÓPEZ, CARLOS AND DE LERA, ÁNGEL R., Computational Study of the Intramolecular Pericyclic Reactions of Aldazines and Some Pseudopericyclic Variants  European Journal of Organic Chemistry Vol. 2011 No. 16 pp. 2933--2939 Doi: 10.1002/ejoc.201001737 http://dx.doi.org/10.1002/ejoc.201001737 GONZALEZ-SALGADO, D. AND DOPAZO-PAZ, A. AND GOMEZ-ALVAREZ, P. AND MIGUEZ, J. M. AND VEGA, C., Solid−Solid and Solid−Fluid Equilibria of the Most Popular Models of Methanol Obtained by Computer Simulation The Journal of Physical Chemistry B Vol. 115 No. 13 pp. 3522-3530 Doi: 10.1021/ jp110084p http://pubs.acs.org/doi/abs/10.1021/jp110084p GUILLERMO L. TABOADA AND SABELA RAMOS AND ROBERTO R. EXPÓSITO AND JUAN TOURIÑO AND RAMÓN DOALLO, Java in the High Performance Computing arena: Research, practice and experience  Science of Computer Programming pp. - Doi: 10.1016/j.scico.2011.06.002 http://www.sciencedirect.com/science/article/pii/S0167642311001420

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GUIMARÃES JR, PAULO R. AND JORDANO, PEDRO AND THOMPSON, JOHN N., Evolution and coevolution in mutualistic networks Ecology Letters Vol. 14 No. 9 pp. 877--885 Doi: 10.1111/j.1461-0248.2011.01649.x http://dx.doi.org/10.1111/j.1461-0248.2011.01649.x GUNTRAM FISCHER, NADIEZHDA SANCHEZ, WAHEED A. ADEAGBO, MARTIN LÜDERS, ZDZISLAWA SZOTEK, WALTER TEMMERMAN, ARTHUR ERNST, WOLFRAM HERGERT AND M. CARMEN MUÑOZ, Magnetic Properties of Polar ZnO Surfaces from Ab-initio Calculations  Mater. Res. Soc. Symp. Proc. pp. yy07GUNTRAM FISCHER, NADIEZHDA SANCHEZ, WAHEED A. ADEAGBO, MARTIN LÜDERS, ZDZISLAWA SZOTEK, WALTER TEMMERMAN, ARTHUR ERNST, WOLFRAM HERGERT AND M. CARMEN MUÑOZ, Room-temperature p-induced surface ferromagnetism: First-principles study  Physical Review B pp. 205306. ISSN: doi:10.1103/PhysRevB.84.205306 HELVI WITEK AND VITOR CARDOSO AND LEONARDO GUALTIERI AND CARLOS HERDEIRO AND ULRICH SPERHAKE AND MIGUEL ZILHÃO, Numerical Relativity in D dimensional space-times: Collisions of unequal mass black holes  Journal of Physics: Conference Series Vol. 314 No. 1 pp. 012104 http://stacks.iop.org/1742-6596/314/i=1/a=012104 HOMAYOON, ZAHRA AND VAZQUEZ, SAULO A. AND RODRIGUEZFERNANDEZ, ROBERTO AND MARTINEZ-NUÑEZ, EMILIO, Ab Initio and RRKM Study of the HCN/HNC Elimination Channels from Vinyl Cyanide  The Journal of Physical Chemistry A Vol. 115 No. 6 pp. 979-985 Doi: 10.1021/ jp109843a http://pubs.acs.org/doi/abs/10.1021/jp109843a J.CERNICHARO, A.SPIEFIELDEL, C.BALANÇA, F.DAYOU, M.L.SENENT, N.FEAUTRIER, A.FAURE, L.CRESSIOT-VINCENT AND L.WIESENFELD AND J.R.PARDO, Collisional excitation of SO2 in cold molecular clouds  Astronomy and astrophysics pp. A103 JAIME ALVAREZ-MUÑIZ AND WASHINGTON R. CARVALHO JR. AND ENRIQUE ZAS, Monte Carlo simulations of radio pulses in atmospheric showers using ZHAireS  Astroparticle Physics Vol. 35 No. 6 pp. 325 - 341 Doi: 10.1016/j. astropartphys.2011.10.005 http://www.sciencedirect.com/science/article/pii/S0927650511001927 JAIME ALVAREZ-MUÑIZ AND WASHINGTON R. CARVALHO JR. AND MATÍAS TUEROS AND ENRIQUE ZAS, Coherent Cherenkov radio pulses from hadronic showers up to EeV energies  Astroparticle Physics Vol. 35 No. 6 pp. 287 - 299 Doi: 10.1016/j. astropartphys.2011.10.002 http://www.sciencedirect.com/science/article/pii/S0927650511001897 JIMENEZ-OSES, GONZALO AND GARCIA, JOSE I. AND CORZANA, FRANCISCO AND ELGUERO, JOSÉ, Accurate Calculation of Chemical Shifts in Highly Dynamic H2@C60 through an Integrated Quantum Mechanics/Molecular Dynamics Scheme  Organic Letters Vol. 13 No. 10 pp. 2528-2531 Doi: 10.1021/ol2004116 http://pubs.acs.org/doi/abs/10.1021/ol2004116 JORGE BARRIUSO AND JOSE R. VALVERDE AND RAFAEL P. MELLADO, Effect of the Herbicide Glyphosate on the Culturable Fraction of Glyphosatetolerant Maize Rhizobacterial Communities Using Two Different Growth Media  Microbes and Environments Vol. 26 No. 4 Doi: 10.1264/jsme2.ME11137 http://joi.jlc.jst.go.jp/JST.JSTAGE/jsme2/ME11137?from=CrossRef JORGE GONZÁLEZ-DOMÍNGUEZ AND MARÍA J. MARTÍN AND GUILLERMO L. TABOADA AND JUAN TOURIÑO, Dense Triangular Solvers on Multicore Clusters using UPC  Procedia Computer Science Vol. 4 pp. 231 - 240 Doi: 10.1016/j.procs.2011.04.025 http://www.sciencedirect.com/science/article/pii/S1877050911000834


CESGA Annual Report 2011

JORGE S. DOLADO , MICHAEL GRIEBEL , JAN HAMAEKERS AND FREDERIK HEBER, The nanobranched structure of C-S-H gel J. Mater. Chem. No. 21 pp. 4445-4449. ISSN: 0959-9428 http://pubs.rsc.org/en/content/articlelanding/2011/jm/c0jm04185h JOSA, DANIELA AND OTERO, JESUS RODRIGUEZ AND CABALEIRO LAGO, ENRIQUE M., A DFT study of substituent effects in corannulene dimers  Phys. Chem. Chem. Phys. Vol. 13 pp. - Doi: 10.1039/C1CP23021B http://dx.doi.org/10.1039/C1CP23021B JUAN C. PICHEL AND FRANCISCO F. RIVERA AND MARCOS FERNÁNDEZ AND AURELIO RODRÍGUEZ, Optimization of sparse matrix–vector multiplication using reordering techniques on GPUs Microprocessors and Microsystems pp. - Doi: 10.1016/j.micpro.2011.05.005 http://www.sciencedirect.com/science/article/pii/S0141933111000652 JUAN JOSÉ NOGUEIRA AND ANTONIO SÁNCHEZ-CORONILLA AND JORGE M.C. MARQUES AND WILLIAM L. HASE AND EMILIO MARTÍNEZNÚÑEZ AND SAULO A. VÁZQUEZ, Intermolecular potentials for simulations of collisions of SiNCS+ and (CH3)2SiNCS+ ions with fluorinated self-assembled monolayers Chemical Physics pp. - Doi: 10.1016/j.chemphys.2011.02.014 http://www.sciencedirect.com/science/article/pii/S0301010411000747 KATIA, NCHIMI NONO AND LECOINTRE, ALEXANDRE AND REGUEIRO-FIGUEROA, MARTÍN AND PLATAS-IGLESIAS, CARLOS AND CHARBONNIÈRE, LOÏC J., Nonmacrocyclic Luminescent Lanthanide Complexes Stable in Biological Media  Inorganic Chemistry Vol. 50 No. 5 pp. 1689-1697 Doi: 10.1021/ic102173f http://pubs.acs.org/doi/abs/10.1021/ic102173f KNIJNENBURG, ANNEMIEK D. AND TUIN, ADRIAAN W. AND SPALBURG, EMILE AND De NEELING, ALBERT J. AND MARS-GROENENDIJK, ROOS H. AND NOORT, DAAN AND OTERO, JOSÉ M. AND LLAMAS-SAIZ, ANTONIO L. AND van RAAIJ, MARK J. AND van der MAREL, GIJS A. AND OVERKLEEFT, HERM, Exploring the Conformational and Biological Versatility of β-Turn-Modified Gramicidin S by Using Sugar Amino Acid Homologues that Vary in Ring Size Chemistry. A European Journal Vol. 17 No. 14 pp. 3995--4004 Doi: 10.1002/ chem.201002895 http://dx.doi.org/10.1002/chem.201002895 KOLLER, THOMAS AND RAMOS, JAVIER AND GARRIDO, NUNO M. AND FRÖBA, ANDREAS P. AND ECONOMOU, IOANNIS G., Development of a united-atom force field for 1-ethyl-3-methylimidazolium tetracyanoborate ionic liquid  Molecular Physics pp. 1-12 Doi: 10.1080/00268976.2011.648965 http://www.tandfonline.com/doi/abs/10.1080/00268976.2011.648965 L. RUBIO-LAGO, J.D. RODRÍGUEZ, A. GARCÍA-VELA, M.G. GONZÁLEZ, G.A. AMARAL Y L. BAÑARES, A slice imaging and multisurface wave packet study of the photodissociation of CH_3I at 304 nm (marked as submitted in 2010)  Phys. Chem. Chem. Phys. pp. 8186-8194 LIDIA NIETO, ANGELES CANALES, GUILLERMO GIMENEZ-GALLEGO, PEDRO M. NIETO, AND JESUS JIMENEZ-BARBERO , Conformational Selection of the AGA*IAM Heparin Pentasaccharide when Bound to the Fibroblast Growth Factor Receptor  Chem. Eur. J. No. 17 pp. 11204 – 11209. ISSN: 0947-6539 LUÍS M. P. LIMA, ALEXANDRE LECOINTRE, JEAN-FRANÇOIS MORFIN, ANDRÉS DE BLAS, DIMITRIS VISVIKIS, LOÏC J. CHARBONNIÈRE, CARLOS PLATAS-IGLESIAS, AND RAPHAËL TRIPIER Positively Charged Lanthanide Complexes with Cyclen-Based Ligands: Synthesis, Solid-State and Solution Structure, and Fluoride Interaction  Inorganic Chemistry Vol. 50 No. 24 pp. 12508-12521 Doi: 10.1021/ic201447c http://pubs.acs.org/doi/abs/10.1021/ic201447c

LÓPEZ-DE-LUZURIAGA, JOSÉ AND MONGE, MIGUEL AND OLMOS, M. AND RODRÍGUEZ-CASTILLO, MARÍA AND LAGUNA, ANTONIO AND MENDIZABAL, FERNANDO, Basicity of bisperhalophenyl aurates toward closed-shell metal ions: metallophilicity and additional interactions Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) Vol. 129 pp. 593-602 http://dx.doi.org/10.1007/s00214-011-0902-3 LOPEZ-DE-LUZURIAGA, JOSE M. AND MONGE, MIGUEL AND OLMOS, M. ELENA AND PASCUAL, DAVID AND LASANTA, TANIA, Amalgamating at the molecular level. A study of the strong closed-shell Au(i)Hg(ii) interaction  Chem. Commun. Vol. 47 pp. - Doi: 10.1039/C1CC11036E M. A. FONTELOS, V. J. GARCÍA GARRIDO, U. KINDELÁN, Evolution and Breakup of Viscous Rotating Drops  SIAM J. Appl. Math. No. 6 pp. 1941-1964. ISSN: 0036-1399 http://epubs.siam.org/siap/resource/1/smjmap/v71/i6/p1941_s1?isAuthorized=no M. CARMEN MUÑOZ, SILVIA GALLEGO AND NADIEZHDA SANCHEZ, Surface ferromagnetism in non-magnetic and dilute magnetic oxides  Journal of Physics: Conference Series pp. 012001. ISSN: doi:10.1088/17426596/303/1/012001 M. DOLORES DIAZ, BEATRIZ G. DE LA TORRE, MARÍA FERNÁNDEZ-REYES, LUIS RIVAS, D  Structural Framework for the Modulation of the Activity of the Hybrid Antibiotic Peptide Cecropin A-Melittin [CA(1–7)M(2–9)] by Nε-Lysine Trimethylation ChemBioChem No. 12 pp. 2177 – 2183. ISSN: 1439-7633. DOI: 10.1002/ cbic.201100269 http://onlinelibrary.wiley.com/doi/10.1002/cbic.201100269/abstract M.G. GONZÁLEZ, J.D. RODRÍGUEZ, L. RUBIO-LAGO, A. GARCÍA-VELA Y L. BAÑARES, Slice imaging and wave packet study of the photodissociation of CH3I in the blue edge of the A-band: evidence of reverse 3Q0 ← 1Q1 non-adiabatic dynamics Phys. Chem. Chem. Phys. pp. 16404-16415 M.L.SENENT, Ab initio spectroscopic studies of non-rigid molecules: an application to acetic acid  J.Math.Chem. pp. 1424-1435 M.VILLA, M.L.SENENT, R.DOMÍNGUEZ-GÓMEZ, O.ALVAREZ AND M.CARVAJAL-ZAERA, CCSD(T) study of far infrared spectra of dimethyl-ether  J.Phys.Chem.A No. 46 pp. 13573 MARIA A MORANDO, ALESSANDRA NURISSO, NATHALIE GRENOUILLAT, BORIS VAUZEILLES, JEAN-MARIE BEAU, F JAVIER CANADA, JESUS JIMENEZ-BARBERO AND ANNE IMBERTY, NMR and molecular modeling reveal key structural features of synthetic nodulation factors  Glycobiology No. 21 pp. 824–833. ISSN: 0959-6658 MARÍA LUISA FERNÁNDEZ-CRUZ AND ANA VALDEHITA AND MERCEDES ALONSO AND ENRIQUE MANN AND BERNARDO HERRADÓN AND JOSÉ MARÍA NAVAS, Biological and chemical studies on aryl hydrocarbon receptor induction by the p53 inhibitor pifithrin-α and its condensation product pifithrin-β Life Sciences Vol. 88 No. 17-18 pp. 774 - 783 Doi: 10.1016/j.lfs.2011.02.019 http://www.sciencedirect.com/science/article/pii/S0024320511001056 MARÍA PILAR DE LARA-CASTELLS AND NÉSTOR F. AGUIRRE AND ALEXANDER O. MITRUSHCHENKOV, Physisorption of helium on a TiO2(110) surface: Periodic and finite cluster approaches  Chemical Physics pp. - Doi: 10.1016/j.chemphys.2011.07.013 http://www.sciencedirect.com/science/article/pii/S0301010411003168

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MASSIMILIANO STENGEL, Electrostatic stability of insulating surfaces: Theory and applications Phys. Rev. B Vol. 84 No. 20 Doi: 10.1103/PhysRevB.84.205432 http://link.aps.org/doi/10.1103/PhysRevB.84.205432 MASSIMILIANO STENGEL, First-Principles Modeling of Electrostatically Doped Perovskite Systems  Phys. Rev. Lett. Vol. 106 No. 13 Doi: 10.1103/PhysRevLett.106.136803 http://link.aps.org/doi/10.1103/PhysRevLett.106.136803 MASSIMILIANO STENGEL, PABLO AGUADO-PUENTE, NICOLA A. SPALDIN, AND JAVIER JUNQUERA, Band alignment at metal/ferroelectric interfaces: Insights and artifacts from first principles  Phys. Rev. B Vol. 83 No. 23 Doi: 10.1103/PhysRevB.83.235112 http://link.aps.org/doi/10.1103/PhysRevB.83.235112 MOLNÁR, FERDINAND AND SIGÜEIRO, RITA AND SATO, YOSHITERU AND ARAUJO, CLARISSE AND SCHUSTER, INGE AND ANTONY, PIERRE AND PELUSO, JEAN AND MULLER, CHRISTIAN AND MOURIÑO, ANTONIO AND MORAS, DINO AND ROCHEL, NATACHA, 1α,25(OH)2-3-Epi-Vitamin D3, a Natural Physiological Metabolite of Vitamin D3: Its Synthesis, Biological Activity and Crystal Structure with Its Receptor PLoS ONE Vol. 6 No. 3 pp. e18124 Doi: 10.1371/journal.pone.0018124 http://dx.doi.org/10.1371%2Fjournal.pone.0018124 N. SANCHEZ, S. GALLEGO AND M.C. MUÑOZ, Determinant influence of surfaces on the Co clustering trend at ZnO  Applied Physics Letters pp. 153102. ISSN: doi: 10.1063/1.3650247 N. SEOANE AND M. ALDEGUNDE AND A. GARCIA-LOUREIRO AND R. VALIN AND K. KALNA, 3D atomistic simulations of dopant induced variability in nanoscale implant free In0.75Ga0.25As MOSFETs  Solid-State Electronics Vol. 69 pp. 43 - 49 Doi: 10.1016/j.sse.2011.11.031 http://www.sciencedirect.com/science/article/pii/S0038110111004278 N.INOSTROZA AND M.L. SENENT, Large amplitude vibrations of Urea in gas phase  Chem.Phys.Lett. pp. 25-31 NELLY LIDIA JORGE, JORGE MARCELO ROMERO, ANDRÉ GRAND, ALFONSO HERNÁNDEZ-LAGUNA, Gas-phase thermolysis reaction of formaldehyde diperoxide. Kinetic study and theoretical mechanisms  Chemical Physics pp. 37-45. ISSN: 0301-0104 O.YAZIDI, A. BEN HOURIA AND Z.BEN LAKHDAR, M.L.SENENT AND M.HOCHLAF, Electronic structure and spectroscopy of MgO3+ cation  J.Chem.Phys. pp. 024316 OLESEN, JENS M. AND BASCOMPTE, JORDI AND DUPONT, YOKO L. AND ELBERLING, HEIDI AND RASMUSSEN, CLAUS AND JORDANO, PEDRO, Missing and forbidden links in mutualistic networks  Proceedings of the Royal Society B: Biological Sciences Vol. 278 No. 1706 pp. 725-732 Doi: 10.1098/rspb.2010.1371 http://rspb.royalsocietypublishing.org/content/278/1706/725.abstract OTON, FRANCISCO AND PFATTNER, RAPHAEL AND PAVLICA, EGON AND OLIVIER, YOANN AND BRATINA, GVIDO AND CORNIL, JEROME AND PUIGDOLLERS, JOAQUIM AND ALCUBILLA, RAMON AND FONTRODONA, XAVIER AND MAS-TORRENT, MARTA AND VECIANA, JAUME AND ROVIRA, CONCEPCIO, Electronic and structural characterisation of a tetrathiafulvalene compound as a potential candidate for ambipolar transport properties  CrystEngComm Vol. 13 pp. - Doi: 10.1039/C1CE05559C http://dx.doi.org/10.1039/C1CE05559C

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P. GOMEZ-ALVAREZ AND A. DOPAZO-PAZ AND L. ROMANI AND D. GONZALEZ-SALGADO, A simple methodology for analyzing association effects on response functions via Monte Carlo simulations The Journal of Chemical Physics Vol. 134 No. 1 pp. 014512 Doi: 10.1063/1.3524201 http://link.aip.org/link/?JCP/134/014512/1 PAZ, SONIA AND TIZÓN, LORENA AND OTERO, JOSÉ M. AND LLAMASSAIZ, ANTONIO L. AND FOX, GAVIN C. AND VAN RAAIJ, MARK J. AND LAMB, HEATHER AND HAWKINS, ALASTAIR R. AND LAPTHORN, ADRIAN J. AND CASTEDO, LUIS AND GONZÁLEZ-BELLO, CONCEPCIÓN, Tetrahydrobenzothiophene Derivatives: Conformationally Restricted Inhibitors of TypeII Dehydroquinase ChemMedChem Vol. 6 No. 2 pp. 266--272 Doi: 10.1002/cmdc.201000343 http://dx.doi.org/10.1002/cmdc.201000343 PURGEL, MIHÁLY AND MALIARIK, MIKHAIL AND GLASER, JULIUS AND PLATAS-IGLESIAS, CARLOS AND PERSSON, INGMAR AND TOTH, IMRE, Binuclear Pt–Tl Bonded Complex with Square Pyramidal Coordination around Pt: A Combined Multinuclear NMR, EXAFS, UV–Vis, and DFT/TDDFT Study in Dimethylsulfoxide Solution Inorganic Chemistry Vol. 50 No. 13 pp. 6163-6173 Doi: 10.1021/ic200417q http://pubs.acs.org/doi/abs/10.1021/ic200417q REGUEIRO-FIGUEROA, MARTIN AND BENSENANE, BACHIR AND RUSCSAK, ERIKA AND ESTEBAN-GOMEZ, DAVID AND CHARBONNIERE, LOIC J. AND TIRCSO, GYULA AND TOTH, IMRE AND BLAS, ANDRES DE AND RODRIGUEZ-BLAS, TERESA AND PLATAS-IGLESIAS, CARLOS, Lanthanide dota-like Complexes Containing a Picolinate Pendant: Structural Entry for the Design of LnIII-Based Luminescent Probes  Inorganic Chemistry Vol. 50 No. 9 pp. 4125-4141 Doi: 10.1021/ic2001915 http://pubs.acs.org/doi/abs/10.1021/ic2001915 RICARDO PÉREZ DE TUDELA, DAVID LÓPEZ DURÁN, TOMÁS GONZÁLEZ LEZANA, GERARDO DELGADO BARRIO, PABLO VILLARREAL, FRANCO A. GIANTURCO Y ERSIN YURTSEVER, Quantum features of a barely bound molecular dopant: Cs2(3Sigma u) in bosonic helium droplets of variable size  The journal of Physical Chemistry A pp. 6892. ISSN: 1089-5639 ROCA-SABIO, ADRIAN AND MATO-IGLESIAS, MARTA AND ESTEBANGOMEZ, DAVID AND DE BLAS, ANDRES AND RODRIGUEZ-BLAS, TERESA AND PLATAS-IGLESIAS, CARLOS, The effect of ring size variation on the structure and stability of lanthanide(iii) complexes with crown ethers containing picolinate pendants  Dalton Trans. Vol. 40 pp. - Doi: 10.1039/C0DT00746C http://dx.doi.org/10.1039/C0DT00746C RODRIGUEZ, DAVID AND PIÑEIRO, ANGEL AND GUTIERREZ-DE-TERAN, HUGO, Molecular Dynamics Simulations Reveal Insights into Key Structural Elements of Adenosine Receptors  Biochemistry Vol. 50 No. 19 pp. 4194-4208 Doi: 10.1021/bi200100t http://pubs.acs.org/doi/abs/10.1021/bi200100t SAIZ-POSEU, JAVIER AND ALCON, ISAAC AND ALIBES, RAMON AND BUSQUE, FELIX AND FARAUDO, JORDI AND RUIZ-MOLINA, DANIEL, Self-assembly of alkylcatechols on HOPG investigated by scanning tunneling microscopy and molecular dynamics simulations  CrystEngComm Vol. 14 pp. - Doi: 10.1039/C1CE06010D http://dx.doi.org/10.1039/C1CE06010D SAIZ-POSEU, JAVIER AND FARAUDO, JORDI AND FIGUERAS, ANTONI AND ALIBES, RAMON AND BUSQUÉ, FELIX AND RUIZ-MOLINA, DANIEL, Switchable Self-Assembly of a Bioinspired Alkyl Catechol at a Solid/Liquid Interface: Competitive Interfacial, Noncovalent, and Solvent Interactions  Chemistry A European Journal pp. n/a--n/a Doi: 10.1002/chem.201101940 http://dx.doi.org/10.1002/chem.201101940


CESGA Annual Report 2011

SILVA LOPEZ, CARLOS AND R DE LERA, ANGEL, Bond Ellipticity as a Measure of Electron Delocalization in Structure and Reactivity Current Organic Chemistry Vol. 15 No. 20 pp. 3576-3593 Doi: doi:10.2174/138527211797636228 http://www.ingentaconnect.com/content/ben/coc/2011/00000015/00000020/art00004 SPERHAKE, ULRICH AND CARDOSO, VITOR AND OTT, CHRISTIAN D. AND SCHNETTER, ERIK AND WITEK, HELVI, Collisions of unequal mass black holes and the point particle limit  Phys. Rev. D Vol. 84 pp. 084038 Doi: 10.1103/PhysRevD.84.084038 http://link.aps.org/doi/10.1103/PhysRevD.84.084038 TABOADA, GUILLERMO AND RAMOS, SABELA AND TOURIÑO, JUAN AND DOALLO, RAMÓN, Design of efficient Java message-passing collectives on multi-core clusters  The Journal of Supercomputing Vol. 55 pp. 126-154 http://dx.doi.org/10.1007/s11227-010-0464-5 TABOADA, GUILLERMO L. AND TOURIÑO, JUAN AND DOALLO, RAMÓN AND SHAFI, AAMIR AND BAKER, MARK AND CARPENTER, BRYAN, Device level communication libraries for high-performance computing in Java  Concurrency and Computation: Practice and Experience Vol. 23 No. 18 pp. 2382--2403 Doi: 10.1002/cpe.1777 http://dx.doi.org/10.1002/cpe.1777 U SPERHAKE1 B BRÜGMANN, D MÜLLER AND C F SOPUERTA, 11-orbit inspiral of a mass ratio 4:1 black-hole binary  lassical and Quantum Gravity Vol. 28 No. 13 Doi: 10.1088/02649381/28/13/134004 http://stacks.iop.org/0264-9381/28/i=13/a=134004?key=crossref.573ac1ff9156e90c12f6f6de17307b39 V. ROLDÓS, F. J. CAÑADA, J. JIMÉNEZ-BARBERO, Carbohydrate–Protein Interactions. A 3D view by NMR Chembiochem Vol. 2 No. 7 pp. 990-1005. ISSN: 1439-7633 VAN DER KNAAP, MATTHIJS AND LAGEVEEN, LIANNE T. AND BUSSCHER, HENK J. AND MARS-GROENENDIJK, ROOS AND NOORT, DAAN AND OTERO, JOSÉ M. AND LLAMAS-SAIZ, ANTONIO L. AND VAN RAAIJ, MARK J. AND van der MAREL, GIJSBERT A. AND OVERKLEEFT, HERMAN S. AND OVERHAND, M, Evaluation of Readily Accessible Azoles as Mimics of the Aromatic Ring ofDPhenylalanine in the Turn Region of GramicidinS ChemMedChem Vol. 6 No. 5 pp. 840--847 Doi: 10.1002/cmdc.201000539 http://dx.doi.org/10.1002/cmdc.201000539 WITEK, HELVI AND HILDITCH, DAVID AND SPERHAKE, ULRICH, Stability of the puncture method with a generalized Baumgarte-Shapiro-ShibataNakamura formulation  Phys. Rev. D Vol. 83 pp. 104041 Doi: 10.1103/PhysRevD.83.104041 http://link.aps.org/doi/10.1103/PhysRevD.83.104041 ZANCHET, ALEXANDRE AND DORTA-URRA, ANAIS AND AGUADO, ALFREDO AND RONCERO, OCTAVIO, Understanding Structure, Size, and Charge Effects for the H2 Dissociation Mechanism on Planar Gold Clusters  The Journal of Physical Chemistry C Vol. 115 No. 1 pp. 47-57 Doi: 10.1021/ jp106733s http://pubs.acs.org/doi/abs/10.1021/jp106733s ZHANG, Z.; MCCALLUM, S.A.; XIE, J.; NIETO, L.; CORZANA, F.; JIMENEZBARBERO, J.; CHEN, M., LIU, J. AND LINHARDT, R.J., Solution structures of chemoenzymatically synthesized heparin and its precursors.  J Am Chem Soc No. 39 pp. 12998-3007. ISSN: 0002-7863 NIXON BAHAMON, JACOPO AGUZZI,  RAFFAELE BERNARDELLO, MIGUEL-ANGEL AHUMADA-SEMPOAL, JOAN PUIGDEFABREGAS, JORDI CATEURA, EDUARDO MUÑOZ, ZOILA VELÁSQUEZ  AND ANTONIO CRUZADO.  The New Pelagic Operational Observatory of the Catalan Sea (OOCS) for the Multisensor Coordinated Measurement of Atmospheric and Oceanographic Conditions Sensors 2011, 11(12), 11251-11272; doi:10.3390/s111211251

Scientific Articles (in press) DAVID LÓPEZ DURÁN, ROCÍO RODRÍGUEZ CANTANO, TOMÁS GONZÁLEZ LEZANA, GERARDO DELGADO BARRIO, PABLO VILLARREAL, ERSIN YURTSEVER Y FRANCO A. GIANTURCO, Weakly bound finite systems: (4He)N-Rb2(3Sigma u), clustering structures from a quantum Monte Carlo approach. Journal of Physics: Condensed Matter . ISSN: 0953-8984 M. P. DE LARA-CASTELLS, N. F. AGUIRRE, P. VILLARREAL, G. DELGADOBARRIO, AND ALEXANDER O. MITRUSHCHENKOV, A Full-Configuration-Interaction Nuclear Orbital approach and application to small He clusters  AIP Conf. Proc. . ISSN: 978-0-7354-0772-5 MARÍA PILAR DE LARA-CASTELLS, NÉSTOR F. AGUIRRE A, ALEXANDER O. MITRUSHCHENKOV, Physisorption of helium on a TiO2(110) surface: Periodic and finite cluster approaches  Chemical Physics . ISSN: 0301-0104 SALVADOR CONEJERO, JOAQUÍN LÓPEZ-SERRANO, MARGARITA PANEQUE, ANA PETRONILHO, MANUEL L. POVEDA,* FLORENCIA VATTIER, ELEUTERIO ÁLVAREZ, AND ERNESTO CARMONA, Tautomerization of 2-Substituted Pyridines to N-Heterocyclic Carbene Ligands Induced by the 16 e- Unsaturated [TpMe2IrIII(C6H5)2] Moiety  Chemistry A European Journal . ISSN: 1434-1948 SARA SANMARTIN, JAVIER RAMOS, JAVIER MARTINEZ-SALAZAR, Following the crystallization process of polyethylene single chain using molecular dynamics: The role of the lateral chain defects  Macromolecular Symposia . ISSN: 1521-3900 http://onlinelibrary.wiley.com/journal/10.1002/(ISSN)1521-3900;jsessionid=7D05D69 2D96FBA1D5424867B91719CAA.d02t03?systemMessage=Wiley+are+currently+testi ng+a+Chinese+version+of+Wiley+Online+Library.+This+functionality+will+be+turned+ on+for+a+short+period+

Presentations at Congresses / Conferences ANA M. MANCHO., The Lagrangian description of time dependent aperiodic flows: applications in the Ocean and the Atmosphere. Division of Fluid Dynamics 64th Annual Meeting. Baltimore, Maryland, USA L. RUBIO-LAGO, G. GITZINGER, M.E. CORRALES, V. LORIOT, J. GONZÁLEZVÁZQUEZ, A. GARCÍA-VELA, P.S. SHTERNIN, O.S. VASYUTINSKII, R. DE NALDA Y L. BAÑARES, Time-resolved alignment effects in CH_3I predissociation  The Madrid Conference on Femtochemistry, FEMTO 10 Madrid (España) 10-15 de Julio, 2011 O. E. GONZÁLEZ-VÁZQUEZ, OSWALDO DIÉGUEZ, JACEK C. WOJDEŁ, AND JORGE ÍÑIGUEZ, First-principles investigation of the structural phases and enhanced response properties of the BiFeO3–LaFeO3 multiferroic solid solution  Mini2012 - Workshop on “Computational Condensed Matter Physics, Materials Science and Nanoscience from First Principles. Barcelona 1 2012 A. DE LA CÁMARA, A. M. MANCHO, E. SERRANO, K. IDE, R. MECHOSO., A Lagrangian analysis of transport across the Antarctic polar vortex in the southern spring  AGU Fall Meeting 2011. San Francisco, California, USA 2011 A. GARCÍA-VELA, Modeling slow sequential dissociation dynamics processes with wave packet methods: Application to Cl_2-He_2 vibrational predissociation  XI Iberian Joint Meeting on Atomic and Molecular Physics, IBER 2011 Coimbra (Portugal) 19-22 de Junio, 2011

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A. GARCÍA-VELA, Active control of decoherence of excited resonance states by means of laser pulses XI Iberian Joint Meeting on Atomic and Molecular Physics, IBER 2011 Coimbra (Portugal) 19-22 de Junio, 2011 A. GARCÍA-VELA Y L. BAÑARES, Wave packet calculations on the effect of the femtosecond pulse width in the timeresolved photodissociation of CH_3I in the A band  The Madrid Conference on Femtochemistry, FEMTO 10 Madrid (España) 10-15 de Julio, 2011 A. GARCÍA-VELA, R. DE NALDA, J. DURÁ, J. GONZÁLEZ-VÁZQUEZ Y L. BAÑARES, A 4D wave packet study of the CH_3I photodissociation in the A band. Comparison with femtosecond velocity map imaging experiments  XI Iberian Joint Meeting on Atomic and Molecular Physics, IBER 2011 Coimbra (Portugal) 19-22 de Junio, 6, 2011 A. HERNÁNDEZ-LAGUNA, N. HERNÁNDEZ-HARO, D. MUÑOZSANTIBURCIO, J.I. SOTO, C. PÉREZ DEL VALLE, AND J. ORTEGA-CASTRO, Dft Elastic Properties Of Muscovite-Paragonite Series  Summer talk in Santiago III. Recent developments in quantum chemistry 1, 2012 A. HERNÁNDEZ-LAGUNA, N. HERNÁNDEZ-HARO, D. MUÑOZSANTIBURCIO, J.I. SOTO, C. PÉREZ DEL VALLE, AND J. ORTEGA-CASTRO, DFT elastic properties of muscovite-paragonite series  Ninth Trienal Congress of the Workd Association of Theoretical and Computational Chemists-WATOC 2011, Santiago de Compostela, Julio 2011 A. M. MANCHO, The Lagrangian structure of time dependent non-periodic flows  Physics of Mixing. Lorenz Center. Leiden. Netherlands A. M. MANCHO, The Lagrangian description of aperiodic flows: applications in the Ocean and the Atmosphere  Dynamics days Europe 2011. 2011 A.M.MANCHO, Transport in geophysical flows and the phase portrait of aperiodic nonautonomous dynamical systems  International Symposium in Honor of Hector Mancini. Physics of Systems out of Equilibrium University of Navarra. February 2011 A.M.MANCHO, Transport in aperiodic non-autonomous dynamical systems and applications to geophysical flows  Coherent Structures in Dynamical Systems. Lorenz Center. Leiden. Netherlands A.M.MANCHO, The Lagrangian description of aperiodic flows: new concepts and tools.  SIAM Conference on Applications of Dynamical Systems A.M.MANCHO, Herramientas Lagrangianas para flujos aperiodicos: aplicaciones en oceáno y atmósfera.  Jornada Complejidad y No linealidad en Geociencia. I-Math-CRM. Institut d’Estudis Catalans. Barcelona C. F. SANZ-NAVARRO, An efficient implementation of a QM/MM method combining the SIESTA methodology and an AMBER force field  NOSSI meeting 12, 2011 CARLOS F. SANZ-NAVARRO, E. MALIC, M. STENGEL AND P. ORDEJÓN, Theoretical Methods for the Calculation of the Dipole Moment ofFunctionalized Carbon Nanotubes  Mini2012 - Workshop on “Computational Condensed Matter Physics, Materials Science and Nanoscience from First Principles Barcelona Jan 2012

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DANIEL ABRIL AND GUILLERMO NAVARRO-ARRIBAS AND VICENC C TORRA, Supervised learning using mahalanobis distance for record linkage Proceedings of 6th International Summer School on Aggregation Operators pp. 223-228 Benevento, Italy. 07 2011 http://agop2011.ciselab.org/proceedings F.DAYOU, N.FEAUTRIER, A.SPIELFIEDEL, F.DAMOUCHEL, F.LIQUE AND M.L.SENENT, Rotational excitation of small carbon chains by collisions with He in the ISM  European Conference on Laboratory Astrophysics (ECLA) Paris, September, 2011 IVAN BERNAL, SILVIA GALLEGO, Magnetic and structural properties of CoO(111) surface  Hands-on Tutorial Workshop 2011 on Ab-Initio Molecular Simulations: towards a First-Principles understanding of materials properties and functions 2011 J. A. SILVA-GUILLÉN, F. D. NOVAES, R. RURALI, P. ORDEJÓN, Electronic transport between Platinum contacts through Graphene/Nanotubes structures  Workshop mini 2012 on computational condensed matter physics, materials science and nanoscience from first principles 2012 J. C. CONESA, Catalizadores para oxidación preferencial de CO en H2: estructura, espectroscopía y modelización  Reunión NanoMat 5, 2011 J. C. CONESA, DFT modelling of mixed oxide selective catalysts for oxidative dehydrogenation of ethane  EuropaCat X, Glasgow 8, 2011 J. C. CONESA, A. MARTÍNEZ-ARIAS, A. LÓPEZ-CÁMARA, D. OLEA, M. MONTE, Selectivity control in a CO-PROX catalyst by changing the support particle shape  EuropaCat X, Glasgow 8, 2011 J. C. CONESA, D. GAMARRA, A. MARTÍNEZ-ARIAS, A. LÓPEZ-CÁMARA, D. OLEA, M. MONTE, Control of the surface chemistry and selectivity of a CO oxidation catalyst by changing the shape of its oxide support nanoparticles  ImagineNano Conference, Bilbao 4, 2011 J. C. CONESA, M. MONTE, DFT modelling of standalone and supported CuO catalyst surfaces  CECAM workshop on Reducible Oxide Systems, Zaragoza 6, 2011 J. GONZÁLEZ-VÁZQUEZ, A. GARCÍA-VELA, R. DE NALDA Y L. BAÑARES, Predissociation in methyl iodide. An efficient test for MRCI/CASSCF methodology including nonadiabatic couplings  The Madrid Conference on Femtochemistry, FEMTO 10 Madrid (España) 1015 de Julio, 2011 7 2011 JOAQUÍN LÓPEZ-SERRANO AND MARGARITA PANEQUE, Ligand-assisted organometallic reactions  IV School on Organometallic Chemistry “Marcial Moreno Mañas” Santiago de Compostela (Spain) 6 2011 JOAQUÍN LÓPEZ-SERRANO, ERNESTO CARMONA, MARIO CARRASCO, RICCARDO PELOSO, AMOR RODRÍGUEZ., Dimolybdenum Compounds Containing Quadruple Metal-Metal Bonds Stabilized by Bulky Terphenyl and Aminopyridinate Ligands  Gordon Research Conference on Organometallic Chemistry 7 2011 KEDZIORSKI, A., LI, J. & MUÑOZ, M.C., Two dimensional electron gas at the surface of SrTiO3 : the role of correlation effects  Strongly correlated electron systems (EXCESS-11, Cambridge, 2011) 2011


CESGA Annual Report 2011

LI, J. & MUÑOZ, M.C. , Polar films at n-type LaAlO3/SrTiO3 interfaces induced by TiO octahedra distorsions, Strongly correlated electron systems (EXCESS-11, Cambridge, 2011) 2011 LUCAS FERNÁNDEZ SEIVANE, Magnetism & magnetic anisotropies of small structures containing 5d atoms.  18th International Symposium on Metastable, Amorphous and Nanostructured Materials (ISMANAM 2011). 26th June – 1st July 2011. Gijón (España). Lecture. 7 2011 http://www.ismanam2011.com/ISMANAM-2011_program.pdf LUCAS FERNANDEZ-SEIVANE, JAIME FERRER, Magnetism & magnetic anisotropies of small nanostructures containing 5d atoms  1st International Spring School on McPhase 5 2011 http://www.cpfs.mpg.de/~rotter/homepage_mcphase/McPhase2011_gijon.html http://www.cpfs.mpg.de/~rotter/homepage_mcphase/McPhase2011_gijon_ neutron_news.pdf M. MONTE-CABALLERO, D. GAMARRA, A. LÓPEZ CÁMARA, D. OLEA, L.E. CHINCHILLA, A.B. HUNGRÍA, G. MUNUERA, J. C. CONESA, A. MARTÍNEZARIAS, Catalizadores CuO/CeO2 para CO-PROX: efecto de la cara expuesta por el CeO2  Reunión de la Socedad Española de Catálisis (SECAT’11), Zaragoza 6 2011 M. P. DE LARA-CASTELLS, Quantum-Chemistry-like “Nuclear Orbital” approaches as applied to the structure and spectroscopy of molecular impurities in (quantum) solvents  TheTIS 2011: Theoretical Tools for In Silico spectroscopy París, Francia 4 2011 M. P. DE LARA-CASTELLS, Quantum-Chemistry-like “Nuclear Orbital” approaches as applied to the structure and spectroscopy of molecular impurities in (quantum) solvents  IBER 2011: Iberian Joint Meeting on Atomic and Molecular Physics; Coimbra; Portugal; 19-22, Junio de 2011 Coimbra, Portugal 6 2011 M.L. SENENT, Formation of interstellar anions  International Conference on Interstellar Dist, Molecules and Chemistry (IDMC-2011) Pune, India Noviembre 2011 M.L.SENENT, Formation of interstellar anions  Workshop “Processus physico-chimiques en phase gazeuse d’intérêt astrophysique” Saint Florent, Córcega 2011 M.L.SENENT, M.VILLA, R.DOMÍNGUEZ-GÓMEZ, O. ALVAREZ-BAJO AND M.CARVAJAL, Ab initio calculations for the spectral analysis of dimethyl ether (CH3OCH3) and their isotopologues  International Conference on Interstellar Dist, Molecules and Chemistry (IDMC-2011) Pune, India Noviembre 2011

O.ALVAREZ AND M.CARVAJAL, M.VILLA, M.L.SENENT AND R.DOMINGUEZ-GÓMEZ, CCSD(T) study of infrared and Raman spectra of dimethyl ether High resolution molecular spectroscopy, 22nd Colloquium HRMS Dijon, Francia Agosto 2011 R. AYALA, J.M.MARTÍNEZ, R.R.PAPPALARDO, E.SÁNCHEZ MARCOS, New insights into polonium solution chemistry  CPMD2011 2011 R. AYALA, J.M.MARTÍNEZ, R.R.PAPPALARDO, K. REFSON, E.SÁNCHEZ MARCOS, The physicochemical behaviour of Po(IV) in water. WATOC’11 2011 V. J. GARCÍA-GARRIDO, M. A. FONTELOS, U. KINDELÁN, Numerical simulations of rotating drops with BEM  XXII CEDYA / XII CMA  http://www.uibcongres.org/congresos/ficha.en.html?cc=194

Proceedings DANIEL VILLATORO, GIULIA ANDRIGHETTO, JORDI SABATER-MIR, ROSARIA CONTE, Dynamic Sanctioning for Robust and Cost-Efficient Norm Compliance pp. 414 2011 10.5591/978-1-57735-516-8/IJCAI11-077 doi: 10.5591/978-1-57735-516-8/ IJCAI11-077 Proceedings of the Twenty-Second International Joint Conference on Artificial Intelligence Barcelona, Catalonia, Spain, 16–22 July 2011 DANIEL VILLATORO, JORDI SABATER-MIR, SANDIP SEN, Social Instruments for Robust Convention Emergence  Proceedings of the Twenty-Second International Joint Conference on Artificial Intelligence pp. 420 2011 10.5591/978-1-57735-516-8/IJCAI11-078  doi: 10.5591/978-1-57735-516-8/IJCAI11-078 Barcelona, Catalonia, Spain, 16–22 July 2011

PhD (dissertations defended and presented) JOSE ANGEL SILVA GUILLÉN, Electronic Transport Between Platinum Contacts Through Graphene/Nanotubes Structures. . Adviser/s: P. Ordejón, F. D. Novaes - - Universidad Autonoma de Barcelona 2011

M.L.SENENT, M.VILLA, R.DOMÍNGUEZ-GÓMEZ, O.ALVAREZ-BAJO AND M.CARVAJAL, Ab initio calculations for the spectra analysis of symethyl-ether (CH3OCH3) and their isotopologues The molecular Universe. IAU Symposium 280 Toledo Mayo 2011 N.F. AGUIRRE, D. MATEO, M. PI, A.O. MITRUSHCHENKOV AND M.P. DE LARA CASTELLS, Physisorption of helium on a TiO2(110) surface: periodic and finite clusters approaches  11th Iberian Joint Meeting on Atomic and Molecular Physics 6 2011 http://iber2011.fis.uc.pt N.INOSTROZA, M.L.SENENT AND R.DOMÍNGUEZ-GÓMEZ, Silicon-carbon chains  The molecular Universe. IAU Symposium 280 Toledo Mayo 2011

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Scientific Articles Published A. BARANOWSKA, B. FERNÁNDEZ, A. J. SADLEJ., “Importance of electron correlation effects and basis set superposition error in calculations of interaction energies and interaction- induced electric properties in hydrogen-bonded complexes: a model study” Theoretical Chemistry Accounts, 2011, v. 128, pp. 555-561 A. J. GARCÍA-LOUREIRO, N. SEOANE , M. ALDEGUNDE, R. VALÍN, A. ASENOV, A. MARTÍNEZ, K. KALNA, Implementation of the density gradient quantum corrections for 3D simulations of multigate nanoscaled transistors IEEE Transactions on Computer-Aided Design of Integrated Circuits and Systems No. 6 pp. 841-851. ISSN: 0278-0070 Doi: 10.1109/TCAD.2011.2107990 ABADA, S. AND LECOINTRE, A. AND DÉCHAMPS-OLIVIER, I. AND PLATASIGLESIAS, C. AND CHRISTINE, C. AND ELHABIRI, M. AND CHARBONNIERE, L., Highly stable acyclic bifunctional chelator for 64Cu PET imaging Radiochimica Acta: Vol. 99 pp. 663-678 Doi: 10.1524/ract.2011.1823 http://dx.doi.org/10.1524/ract.2011.1823 AGUILERA-GRANJA, F. AND LONGO, R. C. AND GALLEGO, L. J. AND VEGA, A., Magnetic Cooperative Effects in Small Ni-Ru Clusters. The Journal of Physical Chemistry A Vol. 115 No. 47 pp. 13950-13955 Doi: 10.1021/ jp208802e http://pubs.acs.org/doi/abs/10.1021/jp208802e ALBERTO GARCÍA AND DOMINGO DOMÍNGUEZ AND ARMANDO NAVARRO-VÁZQUEZ, Addition of carbon centered radicals to methyl 3-(methylamino)acrylate: The regioselectivity of radical addition to enamino esters. Computational and Theoretical Chemistry Vol. 979 pp. 17 - 21 Doi: 10.1016/j. comptc.2011.10.003 http://www.sciencedirect.com/science/article/pii/S2210271X11005354 ÁLVAREZ-BARCIA, SONIA AND FLORES, JESÚS R., How Fast Do Microhydrated Al Clusters React: A Theoretical Study. The Journal of Physical Chemistry C Vol. 115 No. 50 pp. 24849-24857 Doi: 10.1021/ jp208258j http://pubs.acs.org/doi/abs/10.1021/jp208258j AMIGO J, SALAS A, PHILLIPS C, ENGINES: exploring single nucleotide variation in entire human genomes. BMC Bioinformatics No. 1 pp. 105. ISSN: 1471-2105 doi:10.1186/1471-2105-12-105 http://www.biomedcentral.com/1471-2105/12/105 ANA M. GARCÍA-DEIBE, JESÚS SANMARTÍN-MATALOBOS, CONCEPCIÓN GONZÁLEZ-BELLO, EMILIO LENCE, CRISTINA PORTELA-GARCÍA, LUIS MARTÍNEZ-RODRÍGUEZ, AND MATILDE FONDO, Metal-Assisted Ring-Closing/Opening Process of a Chiral Tetrahydroquinazoline Inorganic Chem. Vol. 51 No. 3 pp. 1278–1293 Doi: 10.1021/ic2017038 ÁNGEL PIÑEIRO AND PETER J. BOND AND SYMA KHALID, Exploring the conformational dynamics and membrane interactions of P orB from C. glutamicum: A multi-scale molecular dynamics simulation study Biochimica et Biophysica Acta (BBA) Biomembranes Vol. 1808 No. 6 pp. 1746 - 1752 Doi: 10.1016/j. bbamem.2011.02.015 http://www.sciencedirect.com/science/article/pii/S0005273611000484 ANNEMIEK D. KNIJNENBURG AND VARSHA V. KAPOERCHAN AND GIJSBERT M. GROTENBREG AND EMILE SPALBURG AND ALBERT J. DE NEELING AND ROOS H. MARS-GROENENDIJK AND DAAN NOORT AND JOSÉ M. OTERO AND ANTONIO L. LLAMAS-SAIZ AND MARK J. VAN RAAIJ AND BEP RAVENSBERGEN, Synthesis and evaluation of strand and turn modified ring-extended gramicidin S derivatives Bioorganic & medicinal chemistry Vol. 19 No. 11 pp. 3402 - 3409 Doi: 10.1016/j. bmc.2011.04.031 http://www.sciencedirect.com/science/article/pii/S0968089611003099

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ASLAN, E. AND BULUT, N. AND CASTILLO, J. F. AND BAÑARES, L. AND RONCERO, O. AND AOIZ, F. J., Accurate Time-Dependent Wave Packet Study of the Li + H2+ Reaction and Its Isotopic Variants. J. Phys. Chem. A,  Vol. 116 No. 1 pp. 132-138 Doi: 10.1021/jp210254t http://pubs.acs.org/doi/abs/10.1021/jp210254t BALDOMIR, DANIEL AND PEREIRO, MANUEL AND ARIAS, JUAN, Geometrical information coded in Maxwell’s equations: a review. COMPEL-the International Journal for Computation and Mathematics in Electrical and Electronic Engineering Vol. 30 No. 2 pp. 793-811. ISSN: 0332-1649 Doi: 10.1108/03321641111101212 BERENGUER, JESUS AND BERNECHEA, MARIA AND FERNANDEZ, JULIO AND GIL, BELEN AND LALINDE, ELENA AND MORENO, M. TERESA AND RUIZ, SANTIAGO AND SANCHEZ, SERGIO, Octahedral Alkynylphosphine Ruthenium(II) Complexes: Synthesis, Structure, and Electrochemistry. Organometallics Vol. 30 No. 17 pp. 4665-4677 Doi: 10.1021/om2005194 http://pubs.acs.org/doi/abs/10.1021/om2005194 BERENGUER, JESUS R. AND DIEZ, ALVARO AND GARCIA, ANA AND LALINDE, ELENA AND MORENO, M. TERESA AND SANCHEZ, SERGIO AND TORROBA, JAVIER, Remarkable Influence of the Cyclometalating Ligand on the Nuclearity and Properties of Heterobridged (μ-X)(μ-C≡CR) Platinum(II) Complexes Organometallics Vol. 30 No. 6 pp. 1646-1657 Doi: 10.1021/om101172p http://pubs.acs.org/doi/abs/10.1021/om101172p BOJAN, VILMA R. AND LOPEZ-DE-LUZURIAGA, JOSE M. AND MANSO, ELENA AND MONGE, MIGUEL AND OLMOS, M. ELENA, Metal-Induced Phosphorescence in (Pentafluorophenyl)gold(III) Complexes Organometallics Vol. 30 No. 17 pp. 4486-4489 Doi: 10.1021/om200537w http://pubs.acs.org/doi/abs/10.1021/om200537w BOTANA, A. S. AND BOTTA, P. M. AND DE LA CALLE, C. AND PINEIRO, A. AND PARDO, V. AND BALDOMIR, D. AND ALONSO, J. A., Non-one-dimensional behavior in charge-ordered structurally quasi-one-dimensional Sr_{6}Co_{5}O_{15} Physical Review B Vol. 83 No. 18 Doi: 10.1103/PhysRevB.83.184420 BOTANA, A. S. AND BOTTA, P. M. AND DE LA CALLE, C. AND PINEIRO, A. AND PARDO, V. AND BOTANA, J. AND PEREIRO, M. AND BALDOMIR, D. AND ALONSO, J. A. AND ARIAS, J. E., Electronic structure analysis of the quasi-one-dimensional oxide Sr6Co5O15 within the LDA+U method Journal of Applied Physics Vol. 109 No. 7 Doi: 10.1063/1.3536796 BOTANA, A. S. AND PARDO, V. AND BALDOMIR, D. AND USHAKOV, A. V. AND KHOMSKII, D. I., Electronic structure of V4O7 : Charge ordering, metal-insulator transition, and magnetism Physical Review B Vol. 84 No. 11 Doi: 10.1103/PhysRevB.84.115138 BOTANA, J. AND PEREIRO, M. AND BALDOMIR, D. AND ARIAS, J. E., Density functional study of the magnetic properties of Bi4Mn clusters: Discrepancy between theory and experiment Journal of Chemical Physics Vol. 134 No. 3 Doi: 10.1063/1.3521270 BROCOS, PILAR AND BANQUY, XAVIER AND DÍAZ-VERGARA, NORMA AND PÉREZ-CASAS, SILVIA AND PIÑEIRO, ÁNGEL AND COSTAS, MIGUEL, A., Critical Approach to the Thermodynamic Characterization of Inclusion Complexes: Multiple-Temperature Isothermal Titration Calorimetric Studies of Native Cyclodextrins with Sodium Dodecyl Sulfate. The Journal of Physical Chemistry B Vol. 115 No. 49 pp. 14381-14396 Doi: 10.1021/ jp208740b http://pubs.acs.org/doi/abs/10.1021/jp208740b CARRETE, J. AND GALLEGO, L. J. AND VARELA, L. M. AND MINGO, N., Surface roughness and thermal conductivity of semiconductor nanowires: Going below the Casimir limit Phys. Rev. B Vol. 84 pp. 075403 Doi: 10.1103/PhysRevB.84.075403 http://link.aps.org/doi/10.1103/PhysRevB.84.075403


CESGA Annual Report 2011

CARRETE, JESÚS AND MÉNDEZ-MORALES, TRINIDAD AND GARCÍA, MANUEL AND VILA, JUAN AND CABEZA, ÓSCAR AND GALLEGO, LUIS J. AND VARELA, LUIS M., Thermal Conductivity of Ionic Liquids: A Pseudolattice Approach. The Journal of Physical Chemistry C Vol. 116 No. 1 pp. 1265-1273 Doi: 10.1021/ jp208972t http://pubs.acs.org/doi/abs/10.1021/jp208972t CHANG CL, CAI JJ, LO C, AMIGO J, PARK JI, HSU SY., Adaptive selection of an incretin gene in Eurasian populations. Genome Res. No. 1 pp. 21-32. ISSN: 1549-5469 CRUGEIRAS, JUAN AND RÍOS, ANA AND MASKILL, HOWARD, DFT and AIM Study of the Protonation of Nitrous Acid and the pKa of Nitrous Acidium Ion The Journal of Physical Chemistry A Vol. 115 No. 44 pp. 12357-12363 Doi: 10.1021/ jp205449a http://pubs.acs.org/doi/abs/10.1021/jp205449a D. MUÑOZ-SANTIBURCIO AND J. ORTEGA-CASTRO AND F.J. HUERTAS AND A. HERNÁNDEZ-LAGUNA, Influence of the exchangeable cation on the adsorption of 2-nitro-1-propanol on smectite surface models. Chemical Physics Letters Vol. 515 No. 1-3 pp. 49 - 55 Doi: 10.1016/j.cplett.2011.09.016 http://www.sciencedirect.com/science/article/pii/S0009261411011080 DARRIBA, DIEGO AND TABOADA, GUILLERMO L. AND DOALLO, RAMÓN AND POSADA, DAVID, ProtTest 3: fast selection of best-fit models of protein evolution Bioinformatics Vol. 27 No. 8 pp. 1164-1165 Doi: 10.1093/bioinformatics/btr088 http://bioinformatics.oxfordjournals.org/content/27/8/1164.abstract DE LARA-CASTELLS, MARIA PILAR AND MITRUSHCHENKOV, ALEXANDER O., Collective Bosonic Excitations in Doped para-H2 Clusters through the FullConfiguration-Interaction Nuclear Orbital Approach. The Journal of Physical Chemistry Letters Vol. 2 No. 17 pp. 2145-2151 Doi: 10.1021/ jz200801r http://pubs.acs.org/doi/abs/10.1021/jz200801r DIEGUEZ, OSWALDO AND IÑIGUEZ, JORGE, First-Principles Investigation of Morphotropic Transitions and Phase-Change Functional Responses in BiFeO3-BiCoO3 Multiferroic Solid Solutions Phys. Rev. Lett. Vol. 107 pp. 057601 Doi: 10.1103/PhysRevLett.107.057601 http://link.aps.org/doi/10.1103/PhysRevLett.107.057601 ENRIQUE M. CABALEIRO-LAGO AND JESUS RODRIGUEZ-OTERO AND ANGELES PENA-GALLEGO, Effect of microhydration on the guanidinium···benzene interaction J. Chem. Phys. 135, 214301 (2011)Doi: 10.1063/1.3663277 http://link.aip.org/link/JCPSA6/v135/i21/p214301/s1&Agg=doi ENRIQUE MARCOS, PAU MESTRES, RAMON CREHUET, Crowding Induces Differences in the Diffusion of Thermophilic and Mesophilic Proteins: A New Look at Neutron Scattering Results. Biophysical Journal Vol. 101 pp. 2782-2789 Doi: 10.1016/j.bpj.2011.09.033 F. LOPEZ PEÑA AND V. DÍAZ CASÁS AND A. GOSSET AND R.J. DURO, A surrogate method based on the enhancement of low fidelity computational fluid dynamics approximations by artificial neural networks. Computers & Fluids vol 58, pp. 112-119 Doi: 10.1016/j.compfluid.2012.01.008 http://www.sciencedirect.com/science/article/pii/S0045793012000175 FREDY SUSSMAN, JOSÉ M. OTERO, M. CARMEN VILLAVERDE, MARIAN CASTRO, JOSÉ L. DOMÍNGUEZ, LUCÍA GONZÁLEZ-LOURO, RAMÓN J. ESTÉVEZ Y J. CARLOS ESTÉVEZ., On a Possible Neutral Charge State for the Catalytic Dyad in β-Secretase When Bound to Hydroxyethylene Transition State Analogue Inhibitors J. Med. Chem. pp. 3081-3085. ISSN: 0022-2623 DOI: 10.1021/jm101568y

GIOVANNA DELOGU AND CARMEN PICCIAU AND GIULIO FERINO AND ELÍAS QUEZADA AND GIANNI PODDA AND EUGENIO URIARTE AND DOLORES VIÑA, Synthesis, human monoamine oxidase inhibitory activity and molecular docking studies of 3-heteroarylcoumarin derivatives. European Journal of Medicinal Chemistry Vol. 46 No. 4 pp. 1147 - 1152 Doi: 10.1016/j.ejmech.2011.01.033 http://www.sciencedirect.com/science/article/pii/S0223523411000559 GIOVANNETTI, G. AND STROPPA, A. AND PICOZZI, S. AND BALDOMIR, D. AND PARDO, V. AND BLANCO-CANOSA, S. AND RIVADULLA, F. AND JODLAUK, S. AND NIERMANN, D. AND ROHRKAMP, J. AND LORENZ, T. AND STRELTSOV, S. AND KHOMSKII, D. I. AND HEMBERGER, J., Dielectric properties and magnetostriction of the collinear multiferroic spinel CdV2O4 Physical Review B Vol. 83 No. 6 Doi: 10.1103/PhysRevB.83.060402 GONZALEZ-SANCHEZ, L. AND VASYUTINSKII, O. AND ZANCHET, A. AND SANZ-SANZ, C. AND RONCERO, O., Quantum stereodynamics of Li + HF reactive collisions: the role of reactants polarization on the differential cross section. Phys. Chem. Chem. Phys. Vol. 13 pp. - Doi: 10.1039/C0CP02452J http://dx.doi.org/10.1039/C0CP02452J HASSAN, NATALIA AND RUSO, JUAN M. AND PIÑEIRO, ANGEL, Hydrogenated/Fluorinated Catanionic Surfactants as Potential Templates for Nanostructure. Design Langmuir Vol. 27 No. 16 pp. 9719-9728 Doi: 10.1021/la2019346 http://pubs.acs.org/doi/abs/10.1021/la2019346 HERRERA, C. M. AND POZO, M. I. AND BAZAGA, P., Clonality, genetic diversity and support for the diversifying selection hypothesis in natural populations of a flower-living yeast. Molecular Ecology Vol. 20 No. 21 pp. 4395--4407 Doi: 10.1111/j.1365-294X.2011.05217.x http://dx.doi.org/10.1111/j.1365-294X.2011.05217.x ILLERA, JUAN CARLOS AND KOIVULA, KARI AND BROGGI, JULI AND PÄCKERT, MARTIN AND MARTENS, JOCHEN AND KVIST, LAURA, A multi-gene approach reveals a complex evolutionary history in the Cyanistes species group. Molecular Ecology Vol. 20 No. 19 pp. 4123--4139 Doi: 10.1111/j.1365-294X.2011.05259.x http://dx.doi.org/10.1111/j.1365-294X.2011.05259.x J. C. PICHEL AND J. A. LORENZO AND D. B. HERAS AND J. C. CABALEIRO AND T. F. PENA, Analyzing the Execution of Sparse Matrix-Vector Product on the FinisTerrae SMPNUMA System . Journal of Supercomputing Vol. 58 pp. 195-205. ISSN: 0920-8542 J. LÓPEZ CACHEIRO, T. B. PEDERSEN, B. FERNÁNDEZ, A. SÁNCHEZ DE MERÁS AND H. KOCH., The CCSD(T) model with Cholesky decomposition of orbital energy denominators. International J. Quantum Chem No. 2 pp. 349 DOI: 10.1002/qua.22582 JAVIER FERNÁNDEZ-LODEIRO AND CRISTINA NUÑEZ AND RICARDO CARREIRA AND HUGO M. SANTOS AND CARLOS SILVA LÓPEZ AND JUAN CARLOS MEJUTO AND JOSÉ LUÍS CAPELO AND CARLOS LODEIRO, Novel versatile imine-enamine chemosensor based on 6-nitro-4-oxo-4H-chromene for ion detection in solution, solid and gas-phase: synthesis, emission, computational and MALDI-TOF-MS studies Tetrahedron Vol. 67 No. 2 pp. 326 - 333 Doi: 10.1016/j.tet.2010.11.040 http://www.sciencedirect.com/science/article/pii/S0040402010016856 JIMENEZ-OSES, GONZALO AND GARCIA, JOSE I. AND CORZANA, FRANCISCO AND ELGUERO, JOSE, Accurate Calculation of Chemical Shifts in Highly Dynamic H2@C60through an Integrated Quantum Mechanics/Molecular Dynamics Scheme Organic Letters Vol. 13 No. 10 pp. 2528-2531 Doi: 10.1021/ol2004116 http://pubs.acs.org/doi/abs/10.1021/ol2004116 JORGE LÓPEZ-PÉREZ AND JORGE ÍÑIGUEZ , Ab initio study of proper topological ferroelectricity in layered perovskite La2Ti2O7 Phys. Rev. B Vol. 84 pp. 075121 Doi: 10.1103/PhysRevB.84.075121 http://link.aps.org/doi/10.1103/PhysRevB.84.075121

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JUAN C. PICHEL, JUAN A. LORENZO, DORA B. HERAS, JOSÉ C. CABALEIRO, TOMÁS F. PENA, Analyzing the Execution of Sparse Matrix-Vector Product on the Finisterrae SMPNUMA System Journal of Supercomputing No. 2 pp. 195-205. ISSN: 0920-8542 LUCÍA GESTAL SOUTO, ALBERTO MARTÍNEZ DE LA TORRE, ALEXANDRE RIOS ENTENZA, O papel das augas freáticas nas interaccións terra-atmosfera, no clima e no réxime pluviométrico da Península Ibérica . Revista Real Academia Galega de Ciencias pp. 89-128. ISSN: ISSN-1135-5417 http://www.ragc.cesga.es/ MARCOS, ENRIQUE AND JIMÉNEZ, AURORA AND CREHUET, RAMON, Dynamic Fingerprints of Protein Thermostability Revealed by Long Molecular Dynamics . Journal of Chemical Theory and Computation pp. null Doi: 10.1021/ct200877z http://pubs.acs.org/doi/abs/10.1021/ct200877z MARIA A. REGUEIRA, SHAONLY SAMANTA, PETER J. MALLOY, PALOMA ORDO?N?EZ-MORA?N, DIANA RESENDE, FREDY SUSSMAN, ALBERTO MUÑOZ, ANTONIO MOURIÑO, DAVID FELDMAN, AND MERCEDES TORNEIRO, Synthesis and Biological Evaluation of 1α,25-Dihydroxyvitamin D3Analogues Hydroxymethylated at C-26 Journal of Medicinal Chemistry 2011 Vol. 54 No. 11 pp. 3950-3962 Doi: 10.1021/ jm200276y MARÍA PILAR DE LARA-CASTELLS AND NÉSTOR F. AGUIRRE AND ALEXANDER O. MITRUSHCHENKOV, Physisorption of helium on a TiO2(110) surface: Periodic and finite cluster approaches. Chemical Physics pp. - Doi: 10.1016/j.chemphys.2011.07.013 http://www.sciencedirect.com/science/article/pii/S0301010411003168 MARTINHO MARTA-ALMEIDA AND MANUEL RUIZ-VILLARREAL AND PABLO OTERO AND MARCOS COBAS AND ALVARO PELIZ AND RITA NOLASCO AND MAURO CIRANO AND JANINI PEREIRA, OOFɛ: A Python engine for automating regional and coastal ocean forecasts Environmental Modelling & Software Vol. 26 No. 5 pp. 680 - 682 Doi: 10.1016/j. envsoft.2010.11.015 http://www.sciencedirect.com/science/article/pii/S1364815210003221 MATTHIAS HEYDEN AND DOUGLAS J. TOBIAS, Hot and Crowded: New Insights into the Dynamics of Thermophilic Enzymes from Multiscale Modeling. Biophysical Journal Vol. 101 No. 11 pp. 2553 - 2554 Doi: 10.1016/j.bpj.2011.10.033 http://www.sciencedirect.com/science/article/pii/S0006349511012549 MENDEZ-MORALES, T. AND CARRETE, J. AND CABEZA, O. AND GALLEGO, L. J. AND VARELA, L. M., Molecular Dynamics Simulations of the Structural and Thermodynamic Properties of Imidazolium-Based Ionic Liquid Mixtures. The Journal of Physical Chemistry B Vol. 115 No. 38 pp. 11170-11182 Doi: 10.1021/ jp206341z http://pubs.acs.org/doi/abs/10.1021/jp206341z MÉNDEZ-MORALES, TRINIDAD AND CARRETE, JESÚS AND GARCÍA, MANUEL AND CABEZA, OSCAR AND GALLEGO, LUIS J. AND VARELA, LUIS M., Dynamical Properties of Alcohol + 1-Hexyl-3-methylimidazolium Ionic Liquid Mixtures: A Computer Simulation Study The Journal of Physical Chemistry B Vol. 115 No. 51 pp. 15313-15322 Doi: 10.1021/ jp209563b http://pubs.acs.org/doi/abs/10.1021/jp209563b ORTIZ-BARAHONA A, VILLAR D, PESCADOR N, AMIGO J, DEL PESO L, Genome-wide identification of hypoxia-inducible factor binding sites and target genes by a probabilistic model integrating transcription-profiling data and in silico binding site prediction. Nucleic Acids Res. No. 7 pp. 2332-45. ISSN: 1362-4962

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PEÑA-GALLEGO, ANGELES AND RODRÍGUEZ-OTERO, JESÚS AND CABALEIRO-LAGO, ENRIQUE, A MP2 and DFT study of the influence of complexation on the aromatic character of phosphole. Journal of Molecular Modeling Vol. 18 pp. 765-770 http://dx.doi.org/10.1007/s00894-011-1107-3 PEREIRO, M. AND BALDOMIR, D. AND ARIAS, J. E., A first-principles study of the influence of helium atoms on the optical response of small silver clusters. Journal of Chemical Physics Vol. 134 No. 8 . ISSN: 0021-9606 Doi: 10.1063/1.3556821 PINEIRO, A. AND BOTANA, A. S. AND PARDO, V. AND BOTANA, J. AND PEREIRO, M. AND BALDOMIR, D. AND ARIAS, J. E., Effects of applied pressure in ZnV(2) O(4) and evidences for a dimerized structure. Journal of Applied Physics Vol. 109 No. 7 Doi: 10.1063/1.3565410 R. C. LONGO AND J. CARRETE AND L. J. GALLEGO, Magnetism of substitutional Fe impurities in graphene nanoribbons. The Journal of Chemical Physics Vol. 134 No. 2 pp. 024704 Doi: 10.1063/1.3520149 http://link.aip.org/link/?JCP/134/024704/1 R. MEANA PAÑEDA, D. G. TRUHLAR AND A. FERNANDEZ-RAMOS, High-level direct-dynamics variational transition state theory calculations including multidimensional tunneling of the thermal rate constants, branching ratios, and kinetic isotope effects of the hydrogen abstraction reactions from methanol by atomic hyd. The Journal of Chemical Physics pp. 094302. ISSN: 0022-3654 jcp.aip.org R. MEANA-PAÑEDA AND A. FERNÁNDEZ RAMOS, Tunneling and Conformational Flexibility Play Critical Roles in the Isomerization Mechanism of Vitamin D. Journal of the American Chemical Society pp. 346. ISSN: 0002-7863 pubs.acs.org/ journal/jacsat RAMÓN HERNÁNDEZ-LAMONEDA AND CRISTINA SANZ-SANZ AND OCTAVIO RONCERO AND JORDAN M. PIO AND MOLLY A. TAYLOR AND KENNETH C. JANDA, A theoretical study on electronic predissociation in the NeBr2 van der Waals molecule. Chemical Physics pp. - Doi: 10.1016/j.chemphys.2011.09.015 http://www.sciencedirect.com/science/article/pii/S0301010411004083 RAMÓN HERNÁNDEZ-LAMONEDA AND JESÚS PÉREZ-RÍOS AND ESTELA CARMONA-NOVILLO AND MASSIMILIANO BARTOLOMEI AND JOSÉ CAMPOS-MARTÍNEZ AND MARTA I. HERNÁNDEZ, Properties of the molecular oxygen trimer from pairwise additive interactions. Chemical Physics pp. - Doi: 10.1016/j.chemphys.2011.06.033 http://www.sciencedirect.com/science/article/pii/S0301010411002722 RAMOS, S.; TABOADA, G.L.; TOURINO, J.; DOALLO, R.;, Scalable Java Communication Middleware for Hybrid Shared/Distributed Memory Architectures High Performance Computing and Communications (HPCC) 2011 IEEE 13th International Conference on pp. 221-228 Doi: 10.1109/HPCC.2011.37 RIVEIRA, MARTIN J. AND GAYATHRI, CHAKICHERLA AND NAVARROVAZQUEZ, ARMANDO AND TSAREVSKY, NICOLAY V. AND GIL, ROBERTO R. AND MISCHNE, MIRTA P., Unprecedented stereoselective synthesis of cyclopenta[b]benzofuranderivatives and their characterisation assisted by aligned media NMRand 13C chemical shift ab initio predictions. Org. Biomol. Chem. Vol. 9 pp. - Doi: 10.1039/C1OB05109A http://dx.doi.org/10.1039/C1OB05109A RODRÍGUEZ, GABRIEL AND MARTÍN, MARÍA J. AND GONZÁLEZ, PATRICIA AND TOURIÑO, JUAN, Analysis of Performance-impacting Factors on Checkpointing Frameworks: The CPPC Case Study . The Computer Journal Vol. 54 No. 11 pp. 1821-1837 Doi: 10.1093/comjnl/bxr018 http://comjnl.oxfordjournals.org/content/54/11/1821.abstract


CESGA Annual Report 2011

SANCHEZ LLAMAZARES, J. L. AND GARCIA, C. AND HERNANDO, B. AND PRIDA, V. M. AND BALDOMIR, D. AND SERANTES, D. AND GONZALEZ, J., Magnetocaloric properties of as-quenched Ni(50.4)Mn(34.9)In(14.7) ferromagnetic shape memory alloy ribbons. Applied Physics A-Materials Science & Processing Vol. 103 No. 4 pp. 1125-1130 Doi: 10.1007/s00339-010-6053-x SIMON PHILIPPE BRETON AND CHRISTOPHE SIBUET WATTERS AND CHRISTIAN MASSON AND SUGOI GOMEZ-IRADI AND XABIER MUNDUATE, On the prediction of tip vortices in the near wake of the MEXICO rotor using the actuator surface method. International Journal of Engineering Systems Modelling and Simulation (IJESMS) Vol. 4 pp. 11-26 Doi: 10.1504/IJESMS.2012.044840 http://inderscience.metapress.com/content/YK1777834R06NN1X SOLÍS-CALERO, CHRISTIAN AND ORTEGA-CASTRO, JOAQUÍN AND MUÑOZ, FRANCISCO, DFT Study on Amino-Phospholipids Surface-Mediated Decomposition of Hydrogen Peroxide. The Journal of Physical Chemistry C Vol. 115 No. 46 pp. 22945-22953 Doi: 10.1021/ jp2064134 http://pubs.acs.org/doi/abs/10.1021/jp2064134 TEIJEIRO, CARLOS; TABOADA, GUILLERMO L.; TOURINO, JUAN; DOALLO, RAMON;, Design and Implementation of MapReduce Using the PGAS Programming Model with UPC Parallel and Distributed Systems (ICPADS).2011 IEEE 17th International Conference on pp. 196-203 Doi: 10.1109/ICPADS.2011.162 YING FAN AND GONZALO MIGUEZ-MACHO, A simple hydrologic framework for simulating wetlands in climate and earth system models. Climate Dynamics Vol. 37 No. 1-2 pp. 253-278 Doi: 10.1007/s00382-010-0829-8 http://www.springerlink.com/index/10.1007/s00382-010-0829-8 ZILH\~AO, MIGUEL AND ANSORG, MARCUS AND CARDOSO, VITOR AND GUALTIERI, LEONARDO AND HERDEIRO, CARLOS AND SPERHAKE, ULRICH AND WITEK, HELVI, Higher-dimensional puncture initial data . Phys. Rev. D Vol. 84 pp. 084039 Doi: 10.1103/PhysRevD.84.084039 http://link.aps.org/doi/10.1103/PhysRevD.84.084039

Scientific Articles (in press) A. BARANOWSKA-LACZKOWSKA, K. LACZKOWSKI, B. FERNÁNDEZ., “Accurate calculation of the intensity dependence of the refractive index using polarized basis sets” J. Chem. Phys. (in press) J.A. ÁLVAREZ-DIOS, J.C. CABALEIRO, G. CASAL, A generalization of s-step variants of Gradient methods. Journal of Computational and Applied Mathematics. ISSN: 0377-0427 S. BOUZÓN CAPELO, A. BARANOWSKA, B. FERNÁNDEZ., New bases for the evaluation of interaction energies: An ab initio study of the CO-Ne van der Waals complex intermolecular potential and rovibrational spectrum” Chem. Phys.

Presentations at Congresses / Conferences MARCOS RELLÁN-PIÑEIRO, D. JOSA, J. RODRÍGUEZ-OTERO, E. M. CABALEIRO-LAGO, A. CAMPO-CACHARRÓN, A. A. RODRÍGUEZ-SANZ,, Estudio ab initio y dft de la interacción entre el coranuleno y cationes alcalinos QUITEL 2011 12 2011 J.A. ÁLVAREZ-DIOS, J.C. CABALEIRO, G. CASAL, A generalization of s-step variants of Gradient methods. Journal of Computational and Applied Mathematics . ISSN: 0377-0427 S. BOUZÓN CAPELO, A. BARANOWSKA, B. FERNÁNDEZ., New bases for the evaluation of interaction energies: An ab initio study of the CONe van der Waaals complex intermolecular potential and rovibrational spectrum” Chem. Phys. PRESENTATIONS AT CONGRESSES / CONFERENCES MARCOS RELLÁN-PIÑEIRO, D. JOSA, J. RODRÍGUEZ-OTERO, E. M. CABALEIRO-LAGO, A. CAMPO-CACHARRÓN, A. A. RODRÍGUEZ-SANZ,, Estudio ab initio y dft de la interacción entre el coranuleno y cationes alcalinos QUITEL 2011 12 2011 A. CAMPO-CACHARRÓN, A. A. RODRÍGUEZ-SANZ, MARCOS RELLÁNPIÑEIRO, E. M. CABALEIRO-LAGO, J. RODRÍGUEZ-OTERO, Estudio de la interacción catión···p en trímeros formados con especies aromáticas QUITEL 2011 12 2011 J. RODRÍGUEZ-OTERO, M. L. MELLA LOUZAO, MARCOS RELLÁN-PIÑEIRO, E. M. CABALEIRO-LAGO, A. CAMPO-CACHARRÓN, A. A. RODRÍGUEZ-SANZ. Estudio ab initio y dft del sumaneno QUITEL 2011 12 2011 A. A. RODRÍGUEZ-SANZ, A. CAMPO-CACHARRÓN, E. M. CABALEIRO-LAGO, J. RODRÍGUEZ-OTERO, Effect of stepwise microhydration on the methylammonium···phenol interaction WATOC 2011 7 2011 A. A. RODRÍGUEZ-SANZ, A. CAMPO-CACHARRÓN, E. M. CABALEIRO-LAGO, J. RODRÍGUEZ-OTERO, Computational study on the effect of microhydration on ammonium···phenol and methylammonium···phenol complexes ECSOC15 pp. 14 11 2011 A. A. RODRÍGUEZ-SANZ, A. CAMPO-CACHARRÓN, MARCOS RELLÁNPIÑEIRO, E. M. CABALEIRO-LAGO, J. RODRÍGUEZ-OTERO, Estudio computacional del efecto de la microhidratación sobre la interacción catión entre el catión guanidinio y sistemas aromáticos QUITEL 2011 12 2011 A. CAMPO-CACHARRÓN, A. A. RODRÍGUEZ-SANZ, E. M. CABALEIRO-LAGO, J. RODRÍGUEZ-OTERO, A computational study of the role of water molecules on cation···p interactions ECSOC15 pp. 14 11 2011 A. CAMPO-CACHARRÓN, A.A. RODRÍGUEZ-SANZ, E. M. CABALEIRO-LAGO, J. RODRÍGUEZ-OTERO, Study of cation···pi interactions modulated by the enviroment WATOC 2011 7 2011 A. PIÑEIRO, A.S. BOTANA, V. PARDO, D. BALDOMIR, A. GÓMEZ, A. RODRÍGUEZ AND J.E. ARIAS, Chemical Magnetic/Electronic Phase Separation In Perovskite Manganites The New Generation in Strongly Correlated Electron Systems. Santiago de Compostela (España) 2011 A.S. BOTANA, A. PIÑEIRO, V. PARDO AND D. BALDOMIR, Surface states control and thermoelectric properties of CrN films The New Generation in Strongly Correlated Electron Systems. Santiago de Compostela (España) 2011

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C. M. FONG-PADRÓN, J. RODRÍGUEZ-OTERO, E. M. CABALEIRO-LAGO, Intermolecular forces and structures of ionic liquids in ion pairs and small clusters WATOC 2011 7 2011 D. JOSA, A. PEÑA-GALLEGO, J. RODRÍGUEZ-OTERO AND E.M. CABALEIROLAGO, Theoretical study of the decomposition of ethyl and ethyl 3-phenyl glycidate ECSOC15 pp. 23 11 2011 D. JOSA, J. RODRÍGUEZ-OTERO, E. M. CABALEIRO-LAGO, Analysys of the Performance of DFT-D, M05-2X and M06-2X for Studying π···π INTERACTIONS WATOC 2011 7 2011 D. SERANTES, V.M. PRIDA, B. HERNANDO, AND D. BALDOMIR, Magnetic dipolar interaction as the origin of phase transition features in arrays of nanoparticle chains 6th International Conference on Surfaces, Coatings and Nanostructured Materials (NANOSMAT). Cracovia (Polonia) 2011 DANIEL BALDOMIR FERNÁNDEZ, Miembro del comité científico INDs’11 and ISTET’11 2011

GONZALO MIGUEZ-MACHO, YING FAN, ALEXANDRE RIOS-ENTEZA, ALBERTO MARTINEZ DE LA TORRE AND LUCIA GESTAL-SOUTO , Implementation of water table dynamics and river routing into WRF: the LEAFHYDRO model as a new LSM option (WRFHYDRO system). 12th Annual WRF Users’ Workshop Boulder, Colorado June 2011 GONZALO MIGUEZ-MACHO, YING FAN, ALEXANDRE RIOS-ENTEZA, ALBERTO MARTINEZ DE LA TORRE, AND LUCIA GESTAL-SOUTO , Implementation of water table dynamics and river routing into WRF: the LEAFHYDRO model as a new LSM option (WRFHYDRO system). 12th Annual WRF Users’ Workshop 6 2011 GONZALO MIGUEZ-MACHO, YING FAN, ALEXANDRE RIOS-ENTEZA, ALBERTO MARTINEZ DE LA TORRE, AND LUCIA GESTAL-SOUTO, Implementation of water table dynamics and river routing into WRF: the LEAFHYDRO model as a new LSM option (WRFHYDRO system) 12th Annual WRF users’ workshop 6 2011 http://www.mmm.ucar.edu/wrf/users/workshops/WS2011/Power%20Points%20 2011/3_6_Miguez-macho_WRFWorkshop_11.pdf J. A. CARRAZANA-GARCÍA, E. M. CABALEIRO-LAGO, J. RODRÍGUEZ-OTERO, Energetic Analysis of the GUANIDINIUM–BENZENE Interaction Modulated by Anions WATOC 2011 7 2011

DANIEL BALDOMIR FERNÁNDEZ, Miembro del comité científico Recent Trends in Nanomagnetism,Spintronics and Their Applications (RTNSA) Jun 2011

J. RODRÍGUEZ-OTERO, E. M. CABALEIRO-LAGO, A. PEÑA-GALLEGO, AB Initio and study of Sumanene WATOC 2011 7 2011

DOMÍNGUEZ, J. L., SUSSMAN, F., VILLAVERDE, M. C. , The effect of active site protonation state and solvent exposure on in silico ligand fragment search for BACE-1 Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC) 7 2011

JORGE A. CARRAZANA-GARCÍA, ENRIQUE M. CABALEIRO-LAGO AND JESÚS RODRÍGUEZ-OTERO, Influence of the substitution on the inversion barrierof corannulene: a theoretical study ECSOC15 pp. 8 2011

E. M. CABALEIRO-LAGO, A. CAMPO-CACHARRÓN, A. A. RODRÍGUEZ-SANZ, MARCOS RELLÁN-PIÑEIRO, J. RODRÍGUEZ-OTERO, Efecto de la microhidratación en la interacción del catión pirrolidinio con especies aromáticas QUITEL 2011 12 2011

JOSÉ LUÍS DOMÍNGUEZ, FREDY SUSSMAN, M. CARMEN VILLAVERDE, The effect of active site protonation state and solvent exposure on in silico ligand fragment search for BACE-1 Gordon Research Conference on Computer Aided Drug Design 7 2011

E. M. CABALEIRO-LAGO, ALBA CAMPO-CACHARRÓN, ANA A. RODRÍGUEZSANZ, J. RODRÍGUEZ-OTERO, A computational study of phenylalanine interaction with guanidinium cation ECSOC15 pp. 11 11 2011 E. M. CABALEIRO-LAGO, J. RODRÍGUEZ-OTERO, Á. PEÑA-GALLEGO, Study of the Imteraction of Phenylalanine and Guanidinium Cation WATOC 2011 7 2011 FREDY SUSSMAN, JOSÉ L. DOMÍNGUEZ, M. CARMEN VILLAVERDE, TONY CHRISTOPEIT, THOMAS GOSSAS, U. HELENA DANIELSON, Design of new BACE-1 inhibitors active at cellular level Global Alzheimer’s Research Summit 9 2011

JUAN A. LORENZO, JUAN C. PICHEL, TOMÁS F. PENA, MARCOS SUAREZ, FRANCISCO F. RIVERA, Study of Performance Issues on a SMP-NUMA System Using the Roofline Model Int. Conf. on Parallel and Distributed Processing Techniques and Applications (PDPTA), Las Vegas (USA) 9 2011 M. RELLÁN-PIÑEIRO, J. RODRÍGUEZ-OTERO, E. M. CABALEIRO-LAGO, AB Initio and DFT Study of Interaction between CORANNULENE AND ALKALI CATIONS WATOC 2011 7 2011 M. SÁNCHEZ-LOZANO, E. M. CABALEIRO-LAGO, J. M. HERMIDA-RAMÓN, Computational Study of Progressive Hydration of Amines in Gas Phase WATOC 2011 7 2011

FREDY SUSSMAN, M. CARMEN VILLAVERDE, JOSÉ L. DOMÍNGUEZ, U. H. DANIELSON, The pH effect on inhibitor binding affinity to HIV-1 PR: implications for the charge state of binding site ionogenic groups Gordon Research Conference on Computer Aided Drug Design 7 2011

M.RELLÁN;PIÑEIRO, J.RODRÍGUEZ;OTERO,E.M. CABALEIRO;LAGO, D.JOSA, AB Initio and DFT Study of Interaction between CORANNULENE ANDALKALI CATIONS ECSOC15 pp. 15 11 2011

G. MIGUEZ-MACHO AND Y. FAN, The Role of Groundwater in the Amazon Water Cycle European Geophysical Union General Assembly 2011 4 2011 http://meetingorganizer.copernicus.org/EGU2011/EGU2011-12814-1.pdf

MIGUEZ-MACHO GONZALO, OTERO CASAL CARLOS, Calculating a high-resolution Wind Resource Map with WRF using SOM clustering techniques Workshop WRF 2011 2011

G. MIGUEZ-MACHO AND Y. FAN, Groundwater contribution to Amazon dry-season soil moisture and evapotranspiration American Geophysical Union Fall Meeting 12 2011

N.SEOANE, M.ALDEGUNDE, R.VALÍN, A.J.GARCÍA-LOUREIRO, K.KALNA, Drift-Diffusion Simulations of a 20 nm In0.53Ga0.47As Implant Free Quantum Well MOSFET 8th Spanish Conference on Electron Devices, Palma de Mallorca, Spain, IEEE pp. 155 2 2011

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OSCAR G. LORENZO, JUAN A. LORENZO, DORA B. HERAS, JUAN C. PICHEL, FRANCISCO F. RIVERA, Herramientas para la Monitorización de los Accesos a Memoria de Códigos Paralelos Mediante Contadores Hardware XXII Jornadas de Paralelismo, La Laguna 9 2011 OSCAR G. LORENZO;JUAN A. LORENZO;DORA B. HERAS;JUAN C. PICHEL;FRANCISCO F. RIVERA, Herramientas para la Monitorización de los Accesos a Memoria de Códigos Paralelos Mediante Contadores Hardware Actas XXII Jornadas de Paralelismo (JP2011) pp. 651--656 2011 OSCAR G. LORENZO;JUAN A. LORENZO;JOSÉ C. CABALEIRO;DORA B. HERAS;MARCOS SUAREZ;JUAN C. PICHEL , A., Study of Memory Access Patterns in Irregular Parallel Codes Using Hardware Counter-Based Tools Int. Conf. on Parallel and Distributed Processing Techniques and Applications (PDPTA), Las Vegas (USA), 2011 2011 OSCAR G. LORENZO;JUAN A. LORENZO;JOSÉ C. CABALEIRO;DORA B. HERAS;MARCOS SUAREZ;JUAN C. PICHEL, A Study of Memory Access Patterns in Irregular Parallel Codes Using Hardware Counter-Based Tools Int. Conf. on Parallel and Distributed Processing Techniques and Applications (PDPTA) pp. 920--923 2011 X. PAREDES, A.S. PENSADO, P. MALFREYT, A.A.H. PÁDUA, J. FERNÁNDEZ, Impact of the Molecular Structure of Alkylsulfate Ionic Liquids on the Surface Tension 2nd Iberian Meeting on Ionic Liquids 7 2011 X. PAREDES, A.S. PENSADO, P. MALFREYT, A.A.H. PÁDUA, J. FERNÁNDEZ, Liquid-vacuum interfaces of akylsulfate based ionic liquids Minilubes Scientific fellow’s Congress 6 2011

PhD Thesis (defended & presented) DAVID SERANTES ABALO, Thermomagnetic properties at the NANOSCALE. Adviser/s: Daniel Baldomir Fernández Física Aplicada - Labsis Facultad de Física Universidad de Santiago de Compostela 29 1 2011 RITA SIGÜEIRO PONTE, DISEÑO, Síntesis y Evaluación Biológica de Nuevos Superagonistas y Análogos de la Vitamina D Modificados en el Anillo A. Adviser/s: Antonio Mouriño Mosquera Química Orgánica Facultad de Química - Universidad Santiago de Compostela 1 2010 GERARDO CASAL URCERA, Métodos iterativos en s-pasos para a resolución de grandes sistemas dispersos de ecuacións e a súa implementación paralela.. Adviser/s: José Antonio Álvarez Dios, José Carlos Cabaleiro Domínguez Matemática Aplicada Facultade de matemáticas - Universidade de Santiago de Compostela 9 1 2012

Books and Book Chapter DANIEL BALDOMIR Y JUAN ENRIQUE ARIAS, Fundamentos Físicos de la Informática. ISBN: 978-844541538-1

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UNIVERSIDADE DE VIGO (UVIGO)

Scientific Articles Published ALEKS REINHARDT AND ALEXANDER J. WILLIAMSON AND JONATHAN P. K. DOYE AND JESUS CARRETE AND LUIS M. VARELA AND ARD A. LOUIS, Re-entrant phase behavior for systems with competition between phase separation and self-assembly The Journal of Chemical Physics Vol. 134 No. 10 pp. 104905 Doi: 10.1063/1.3557059 http://link.aip.org/link/?JCP/134/104905/1

ANAIS DORTA-URRA AND ALEXANDRE ZANCHET AND OCTAVIO RONCERO AND ALFREDO AGUADO AND P. B. ARMENTROUT, Communication: Theoretical exploration of Au++H2, D2, and HD reactive collisions The Journal of Chemical Physics Vol. 135 No. 9 pp. 091102 Doi: 10.1063/1.3635772

FAZA, OLALLA AND RODRÍGUEZ, ROI AND LÓPEZ, CARLOS, Performance of density functional theory on homogeneous gold catalysis Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) Vol. 128 pp. 647-661 http://dx.doi.org/10.1007/s00214-010-0843-2

ENRIQUE M. CABALEIRO-LAGO AND JESUS RODRIGUEZ-OTERO AND ANGELES PENA-GALLEGO, Effect of microhydration on the guanidinium···benzene interaction The Journal of Chemical Physics Vol. 135 No. 21 pp. 214301 Doi: 10.1063/1.3663277 http://link.aip.org/link/?JCP/135/214301/1

ENRIQUE M. CABALEIRO-LAGO AND JESUS RODRIGUEZ-OTERO AND ANGELES PENA-GALLEGO, Computational study of the interaction of indole-like molecules with water and hydrogen sulfide The Journal of Chemical Physics Vol. 135 No. 13 pp. 134310 Doi: 10.1063/1.3643840

http://link.aip.org/link/?JCP/135/091102/1

http://link.aip.org/link/?JCP/135/134310/1

ANTONIO VILA, LAURA ESTEVEZ, AND RICARDO A. MOSQUERA, Influence of the Solvent on the Charge Distribution of Anomeric Compounds The Journal of Physical Chemistry A Vol. 115 No. 10 pp. 1964-1970 Doi: 10.1021/jp1072022 h

ESTÉVEZ, LAURA AND OTERO, NICOLÁS AND MOSQUERA, RICARDO, Molecular structure of cyanidin metal complexes Al(III) versus Mg(II) Vol. 128 No. 4 pp. 485-495 Doi: 10.1007/s00214010-0829-0

ANTONIO VILA, MERCEDES GARCÍA BUGARÍN, AND RICARDO A. MOSQUERA, Electronic Interpretation of Conformational Preferences in Benzyl Derivatives and Related Compounds The Journal of Physical Chemistry A Vol. 115 No. 13088-13095 pp. 1308813095 Doi: 10.1021/jp205115e h CHRISTELLE MIQUEU, JOSE M. MIGUEZ, MANUEL M. PIÑEIRO, THOMAS LAFITTE, AND BRUNO MENDIBOURE, Simultaneous Application of the Gradient Theory and Monte Carlo Molecular Simulation for the Investigation of Methane/Water Interfacial Properties The Journal of Physical Chemistry B Vol. 115 No. 31 pp. 9618-9625 Doi: 10.1021/jp202276k ALONSO-ALVAREZ AND B. ALEN AND J. M. RIPALDA AND J. M. LLORENS AND A. G. TABOADA AND F. BRIONES AND M. A. ROLDAN AND J. HERNANDEZ-SAZ AND D. HERNANDEZ-MALDONADO AND M. HERRERA AND S. I. MOLINA, Strain balanced quantum posts Applied Physics Letters Vol. 98 No. 17 pp. 173106 Doi: 10.1063/1.3583455 http://link.aip.org/link/?APL/98/173106/1

DE LARA CASTELLS, MARÍA PILAR AND VILLARREAL, PABLO AND DELGADO-BARRIO, GERARDO AND MITRUSHCHENKOV, ALEXANDER O., Microscopic description of small doped 3He clusters through the fullconfiguration-interaction nuclear orbital approach: The (3He)N-Br2(X) case revisited International Journal of Quantum Chemistry Vol. 111 No. 2 pp. 406--415 Doi: 10.1002/qua.22627 http://dx.doi.org/10.1002/qua.22627

DIEGUEZ, OSWALDO AND GONZALEZ-VAZQUEZ, O. E. AND WOJDE, JACEK C. AND IÑIGUEZ, JORGE, First-principles predictions of low-energy phases of multiferroic BiFeO3 Phys. Rev. B Vol. 83 pp. 094105 Doi: 10.1103/PhysRevB.83.094105 http://link.aps.org/doi/10.1103/PhysRevB.83.094105

ELISABETE OLIVEIRA AND S.P.G. COSTA AND M.M.M. RAPOSO AND OLALLA NIETO FAZA AND CARLOS LODEIRO, Synthesis, characterization, fluorescence and computational studies of new Cu2+, Ni2+ and Hg2+ complexes with emissive thienylbenzoxazolyl-alanine ligands Inorganica Chimica Acta Vol. 366 No. 1 pp. 154 - 160 Doi: 10.1016/j. ica.2010.10.025 http://www.sciencedirect.com/science/article/pii/S0020169310007127

http://www.springerlink.com/index/10.1007/s00214-010-0829-0

GARCÍA-RODRÍGUEZ J, FRANCI G, PEREIRA R, BENEDETTI R, NEBBIOSO A, RODRÍGUEZ-BARRIOS F, GRONEMEYER H, ALTUCCI L, DE LERA AR, Epigenetic Profiling of the Antitumor Natural Product Psammaplin A and Its Analogues Bioorganic & Medicinal Chemistry No. 12 pp. 3637-3649 . ISSN: 09680896 ISRAEL CARREIRA-BARRAL AND AURORA RODRÍGUEZ-RODRÍGUEZ AND MARTÍN REGUEIRO-FIGUEROA AND DAVID ESTEBAN-GÓMEZ AND CARLOS PLATAS-IGLESIAS AND ANDRÉS DE BLAS AND TERESA RODRÍGUEZ-BLAS, A merged experimental and theoretical conformational study on alkalineearth complexes with lariat ethers derived from 4,13-diaza-18-crown-6 Inorganica Chimica Acta Vol. 370 No. 1 pp. 270 - 278 Doi: 10.1016/j. ica.2011.01.070 http://www.sciencedirect.com/science/article/pii/S0020169311001010

J CARRETE AND R C LONGO AND L J GALLEGO, Prediction of phonon thermal transport in thin GaAs, InAs and InP nanowires by molecular dynamics simulations: influence of the interatomic potential Nanotechnology Vol. 22 No. 18 pp. 185704 http://stacks.iop.org/0957-4484/22/i=18/a=185704

J. CARRETE AND M. GARCÍA AND J.R. RODRÍGUEZ AND O. CABEZA AND L.M. VARELA, Theoretical model for moisture adsorption on ionic liquids: A modified Brunauer–Emmet–Teller isotherm approach Fluid Phase Equilibria Vol. 301 No. 1 pp. 118 - 122 Doi: 10.1016/j. fluid.2010.11.011 http://www.sciencedirect.com/science/article/pii/S0378381210005777

J. M. MIGUEZ, M. C. DOS RAMOS, M. M. PIN?EIRO, AND F. J. BLAS, Examination of the Ternary Methane + Carbon Dioxide + Water Phase Diagram using the SAFT-VR Approach J. Phys. Chem. B, No. 31 pp. 9604–9617 Doi: 10.1021/jp2017488 J. SOUTO AND M.M.G. ALEMANY AND L.J. GALLEGO AND L.E. GONZÁLEZ AND D.J. GONZÁLEZ, Static structure, microscopic dynamics and electronic properties of the liquid Bi-Pb alloy. An ab initio molecular dynamics study Journal of Nuclear Materials Vol. 411 No. 1-3 pp. 163 - 170 Doi: 10.1016/j. jnucmat.2011.01.112 http://www.sciencedirect.com/science/article/pii/S0022311511001607

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JAMES R CHELIKOWSKY AND M M G ALEMANY AND T-L CHAN AND G M DALPIAN, Computational studies of doped nanostructures Reports on Progress in Physics Vol. 74 No. 4 pp. 046501 http://stacks.iop.org/0034-4885/74/i=4/a=046501

JAVIER FERNÁNDEZ-LODEIRO AND CRISTINA NÚÑEZ AND OLALLA NIETO FAZA AND JOSE LUIS CAPELO AND CARLOS LODEIRO AND J. SÉRGIO SEIXAS DE MELO AND CARLOS SILVA LÓPEZ, Novel emissive podands based on 8-OH-quinoline: Synthesis, fluorescence materials, DFT and complexation studies Inorganica Chimica Acta Vol. 381 pp. 218 - 228 Doi: 10.1016/j. ica.2011.09.018

RAMOS, S.; TABOADA, G.L.; TOURINO, J.; DOALLO, R., Scalable Java Communication Middleware for Hybrid Shared/Distributed Memory Architectures High Performance Computing and Communications (HPCC), 2011 IEEE 13th International Conference on pp. 221-228 Doi: 10.1109/HPCC.2011.37 RINCÓN, DAVID AND JORGE, MIGUEL AND CORDEIRO, M. AND MOSQUERA, RICARDO AND BORGES, FERNANDA, Hydration Structure of Cocaine and its Metabolites: A Molecular Dynamics Study Journal of Solution Chemistry Vol. 40 No. 4 pp. 656-679 Doi: 10.1007/ s10953-011-9672-8 http://www.springerlink.com/index/10.1007/s10953-011-9672-8

http://www.sciencedirect.com/science/article/pii/S0020169311007432

JESUS PEREZ-RIOS AND JOSE CAMPOS-MARTINEZ AND MARTA I. HERNANDEZ, Ultracold O2 + O2 collisions in a magnetic field: On the role of the potential energy surface The Journal of Chemical Physics Vol. 134 No. 12 pp. 124310 Doi: 10.1063/1.3573968 http://link.aip.org/link/?JCP/134/124310/1

LONGO, R. C. AND CARRETE, J. AND GALLEGO, L. J., Ab initio study of 3d, 4d, and 5d transition metal adatoms and dimers adsorbed on hydrogen-passivated zigzag graphene nanoribbons Phys. Rev. B Vol. 83 pp. 235415 Doi: 10.1103/PhysRevB.83.235415

S. ABALDE-CELA, J. M. HERMIDA-RAMÓN, P. CONTRERASCARBALLADA, L. DE COLA, A. GUERRERO-MARTÍNEZ, R. A. ALVAREZ-PUEBLA, L. M. LIZ-MARZÁN, SERS Chiral Recognition and Quantification of Enantiomers through Cyclodextrin Supramolecular Complexation. Chemphyschem pp. 1529-1535. ISSN: 1439-7641 S. ALVAREZ-BARCIA AND J. R. FLORES, The oxidation of Al atoms embedded in water clusters: A dynamical study of the relay (Grotthuss-like) mechanism The Journal of Chemical Physics Vol. 134 No. 24 pp. 244305 Doi: 10.1063/1.3602222 http://link.aip.org/link/?JCP/134/244305/1

http://link.aps.org/doi/10.1103/PhysRevB.83.235415

LUIS J. GILARRANZ AND JORDI BASCOMPTE, Spatial network structure and metapopulation persistence Journal of Theoretical Biology Vol. 297 pp. 11 - 16 Doi: 10.1016/j. jtbi.2011.11.027 http://www.sciencedirect.com/science/article/pii/S0022519311005972

SANZ-SANZ, CRISTINA AND RONCERO, OCTAVIO AND VALDES, ALVARO AND PROSMITI, RITA AND DELGADO-BARRIO, GERARDO AND VILLARREAL, PABLO AND BARRAGAN, PATRICIA AND AGUADO, ALFREDO, Infrared spectrum of H5+ and D5+: The simplest shared-proton model Phys. Rev. A Vol. 84 pp. 060502 Doi: 10.1103/PhysRevA.84.060502 http://link.aps.org/doi/10.1103/PhysRevA.84.060502

SANCHEZ-LOZANO, C. M. ESTÉVEZ, J. HERMIDA-RAMÓN, L. SERRANO-ANDRES, M. Ultrafast Ring-Opening/Closing and Deactivation Channels for a Model Spiropyran-Merocyanine System The Journal of Physical Chemistry. A. vol.  115,  no33,  pp.  91289138 ISSN:1089-5639 SÁNCHEZ-LOZANO, N. OTERO, M. MANDADO, J. M. HERMIDARAMÓN, C. M. ESTÉVEZ, Anion-π Aromatic Neutral Tweezers Complexes: Are They Stable in Polar Solvents? The Journal of Physical Chemistry. A  vol. 115, no10, pp. 2016-2025 ISSN: 1089-5639

SILVINA EDUARDO-CANOSA AND RAMÓN FRAGA AND RITA SIGÜEIRO AND MARIA MARCO AND NATACHA ROCHEL AND DINO MORAS AND ANTONIO MOURIÑO, Design and synthesis of active vitamin D analogs The Journal of Steroid Biochemistry and Molecular Biology Vol. 121 No. 1-2 pp. 7 - 12 Doi: 10.1016/j.jsbmb.2010.03.036 http://www.sciencedirect.com/science/article/pii/S0960076010001275

STOUFFER, DANIEL B. AND BASCOMPTE, JORDI, Compartmentalization increases food-web persistence Proceedings of the National Academy of Sciences Vol. 108 No. 9 pp. 3648-3652 Doi: 10.1073/pnas.1014353108 http://www.pnas.org/content/108/9/3648.abstract

N. OTERO, S. FIAS, S. RADENKOVIC, P. BULTINCK, A. M. GRAÑA, M. MANDADO, How does aromaticity rule the thermodynamic stability of hydroporphyrins? Chemistry- A European Journal pp. 3274-3286. ISSN: 0947-6539 NIYAZI BULUT AND OCTAVIO RONCERO AND MOHAMED JORFI AND PASCAL HONVAULT, Accurate time dependent wave packet calculations for the N + OH reaction The Journal of Chemical Physics Vol. 135 No. 10 pp. 104307 Doi: 10.1063/1.3633240 http://link.aip.org/link/?JCP/135/104307/1

TRIGO-MOURIÑO, P., NAVARRO-VÁZQUEZ, A., YING, J., GIL, R. R. AND BAX, A, Structural Discrimination in Small Molecules by Accurate Measurement of Long-Range Proton–Carbon NMR Residual Dipolar Couplings Angewandte Chemie International Edition Vol. 50 pp. 7576–7580 Doi: 10.1002/anie.201101739 http://doi.wiley.com/10.1002/anie.201101739

U SPERHAKE AND B BRÜGMANN AND D MÜLLER AND C F SOPUERTA, 11-orbit inspiral of a mass ratio 4:1 black-hole binary Classical and Quantum Gravity Vol. 28 No. 13 pp. 134004

PÉREZ-BALADO, C., SUN, H., GRIESINGER, C., DE LERA, Á. R. AND NAVARRO-VÁZQUEZ, A. , Residual Dipolar Coupling Enhanced NMR Spectroscopy and Chiroptics: A Powerful Combination for the Complete Elucidation of Symmetrical Small Molecules. Chemistry - A European Journal Vol. 17 pp. 11983–11986 Doi: 10.1002/ chem.201101385

http://stacks.iop.org/0264-9381/28/i=13/a=134004

http://doi.wiley.com/10.1002/chem.201101385

http://link.aps.org/doi/10.1103/PhysRevLett.107.074502

VON KAMEKE, A. AND HUHN, F. AND FERNANDEZ-GARCIA, G. AND MUÑUZURI, A. P. AND PEREZ-MUÑUZURI, V., Double Cascade Turbulence and Richardson Dispersion in a Horizontal Fluid Flow Induced by Faraday Waves Phys. Rev. Lett. Vol. 107 pp. 074502 Doi: 10.1103/PhysRevLett.107.074502

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Presentations at Congresses / Conferences

J. M. MÍGUEZ, P.GÓMEZ-ÁLVAREZ, G.PÉREZ-SÁNCHEZ, D. GONZÁLEZSALGADO AND M. M. PIÑEIRO, The role of long range corrections in the calculation of interfacial properties in inhomogeneous simulations: methane, carbon dioxide and water Thermodynamics 2011 Atenas, Grecia 9 2011

ESTÉVEZ, M. SÁNCHEZ-LOZANO Y J. M. HERMIDA-RAMÓN, Intermolecular interactions of cations and anions with dibenzo-p-dioxins, thianthrenes and dibenzopyrazines, Implications in the design of neutral molecular receptors 9th Triennial Congress of the World Association of Theoretical and Computational Chemistry pp. 225 7 2011

J.M.MÍGUEZ, D. GONZÁLEZ-SALGADO, G. PÉREZ-SÁNCHEZ, J.L. LEGIDO, M.M. PIÑEIRO, Determinación de las propiedades interfaciales de la mezcla binaria aguametano mediante simulación molecular XVII Congreso de Física Estadística (FISES 2011) Barcelona 6 2011

MIQUEU, J. M. MÍGUEZ, M. M. PIÑEIRO, T. LAFITTE AND B. MENDIBOURE, Simultaneous application of the Gradient Theory and Monte Carlo molecular simulation for the investigation of methane/water interfacial properties Thermodynamics 2011 Atenas, Grecia 9 2011 CARLOS SILVA LÓPEZ, OLALLA NIETO FAZA, Computational Study of the Mechanism of Formation of β-Lactams from O-Propargyl Arylaldoximes XXIII Reunión Bienal de la Real Sociedad Espanola de Química Valencia 7 2011 http://bienalrseq-2011.com/

CARLOS SILVA LÓPEZ, OLALLA NIETO FAZA, Computational Exploration of the Five-Bond-Breaking Catalytic Mechanism 9th Triennial Congress of the World Association of Theoretical and Computational Chemists. WATOC 2011 Santiago de Compostela 7, 2011 EDUARDO TROCHE PESQUEIRA, JOSÉ-LORENZO ALONSO-GÓMEZ, ARMANDO NAVARRO-VÁZQUEZ, MARÍA MAGDALENA CID , Determination of the Association Constant of the β-CYCLODEXTRINRESVERATROL Complex by NMR and Circular Dichroism Spectroscopy and Computational Study of its ICD Spectrum XXXIII Reunión Bienal de la Real Sociedad Española de Química 7 2011 G. PÉREZ SÁNCHEZ, J. M. MÍGUEZ, D. GONZÁLEZ-SALGADO, M.M. PIÑEIRO, Diagrama de fases de CO2 obtenido mediante simulación molecular XXXIII Reunión Bienal de la Real Sociedad Española de Física Santander 9 2011 G. PEREZ-SANCHEZ, J. M. MIGUEZ, D. GONZALEZ-SALGADO, AND M. M. PIÑEIRO, La línea de coexistencia hielo seco-CO2 fluido: un análisis a través de simulación por el método de Monte Carlo FISES 2011, Fisica Estadistica Conference, Barcelona, Spain 6 2011 http://www.ffn.ub.es/fises11/

G. PÉREZ-SÁNCHEZ, J.M. MÍGUEZ, D. GONZÁLEZ-SALGADO AND M. M. PIÑEIRO, Solid-Fluid equilibrium of CO2 by Monte Carlo simulations Thermodynamics 2011 9 2011

J.M.MÍGUEZ, D. GONZÁLEZ-SALGADO, P. GÓMEZ ÁLVAREZ, J.L. LEGIDO, M.M. PIÑEIRO, El papel de las correcciones de largo alcance en la determinación de las propiedades interfaciales del agua mediante simulación molecular XVII Congreso de Física Estadística (FISES 2011) Barcelona, Spain 6 2011 SÁNCHEZ-LOZANO, E. M. CABALEIRO-LAGO Y J. M. HERMIDA-RAMÓN, Computational study of progressive hydration of amines in gas. 9th Triennial Congress of the World Association of Theoretical and Computational Chemistry pp. 111 7 2011 MARCOS MANDADO, NICOLÁS OTERO, Reactivity Descriptors from Exchange-Correlation Densities Prague Workshop on Theoretical and Computational Chemistry 10 2011 OLALLA NIETO FAZA, CARLOS SILVA LÓPEZ, Computational studies in homogeneous gold catalysis XXIII Reunión Bienal de la Real Sociedad de Química Española Valencia 7 2011 http://bienalrseq-2011.com/

OLALLA NIETO FAZA, CARLOS SILVA LÓPEZ, Homogeneous catalysis with just gold Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists. WATOC 2011 Santiago de Compostela 7 2011 http://www.watoc2011.com/

PHD (defended & presented) ADÁN GONZÁLEZ PÉREZ, Propuestas computacionales, basadas en DFT, para reordenamientos de sistemas propargílicos catalizados por Au y Pt y para la reacción de Negishi.. Adviser/s: Angel R. de Lera Olalla Nieto Faza Rosana Álvarez Rodríguez Química Orgánica - de Lera’s group (QO1) Facultade de Química Universidade de Vigo 27 1 2011

http://www.thermodynamics2011.org/

ROBERTO VILLAR LÓPEZ, Selection rules in radical cyclizations. Adviser/s: Olalla Nieto Faza, Carlos Silva López Química Orgánica - S3 Facultade de Química - Universidade de Vigo 7 2011

G.PÉREZ-SÁNCHEZ, J. M. MÍGUEZ, D. GONZÁLEZ-SALGADO AND M. M. PIÑEIRO, Solid-Fluid equilibrium of CO2 by Monte Carlo simulations Thermodynamics 2011 Atenas, Grecia 9 2011

SANDRA MÍGUEZ LAGO , Carbazole [142] Allenophanes . Adviser/s: María Magdalena Cid Fernández and José Lorenzo Alonso Gómez Organic - QO3 Chemistry - University of Vigo 7 2011

J. M. HERMIDA-RAMÓN, M. SÁNCHEZ-LOZANO Y I. PÉREZ-JUSTE., Analysis of the SERS spectrum of several sustances by using theoretical methodology. Evaluating a dipole coupling model and a detuning of the excitation frequency model. 9th Triennial Congress of the World Association of Theoretical and Computational Chemistry pp. OC 103 7 2011 J. M. MÍGUEZ, D. GONZÁLEZ-SALGADO, P. GÓMEZ-ÁLVAREZ, J. L. LEGIDO, M.M. PIÑEIRO, Determinación de propiedades interfaciales de CH4, H2O y CO2 mediante simulación molecular XXXIII Reunión Bienal de la Real Sociedad Española de Física Santander 9 2011

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UNIVERSIDADE DA CORUÑA (UDC)

Scientific Articles Published ALFONSO ESPADA, CRISTINA ANTA, AROA BRAGADO, JAIME RODRÍGUEZ, CARLOS JIMÉNEZ, An approach to speed up the isolation of hydrophilic metabolites from natural sources at semipreparative level by using a hydrophilic–lipophilic balance/mixed-mode strong cation exchange–high-performance liquid chromatography/mass spectrometry system Journal of Chromatography A No. 13 pp. 1790–1794 Doi: 10.1016/j. chroma.2011.01.072 http://linkinghub.elsevier.com/retrieve/pii/S0021967311001531

GÓMEZ, JOSÉ M. AND PERFECTTI, FRANCISCO AND JORDANO, PEDRO, The Functional Consequences of Mutualistic Network Architecture PLoS ONE Vol. 6 No. 1 pp. e16143 Doi: 10.1371/journal.pone.0016143 http://dx.doi.org/10.1371%2Fjournal.pone.0016143

GONZÁLEZ PÉREZ, ADÁN B. AND SOUTO, JOSÉ A. AND SILVA LÓPEZ, CARLOS AND DE LERA, ÁNGEL R., Computational Study of the Intramolecular Pericyclic Reactions of Aldazines and Some Pseudopericyclic Variants European Journal of Organic Chemistry Vol. 2011 No. 16 pp. 2933--2939 Doi: 10.1002/ejoc.201001737 http://dx.doi.org/10.1002/ejoc.201001737

ANA B. PORTO-PAZOS, NOHA VEIGUELA, PABLO MESEJO, MARTA NAVARRETE, ALBERTO ALVARELLOS, OSCAR IBÁÑEZ, ALEJANDRO PAZOS & ALFONSO ARAQUE., Artificial astrocytes improve neural network performance10. 1371/journal.pone.0019109 PLoS ONE . ISSN: 1932-6203

GUIMARÃES JR, PAULO R. AND JORDANO, PEDRO AND THOMPSON, JOHN N., Evolution and coevolution in mutualistic networks Ecology Letters Vol. 14 No. 9 pp. 877--885 Doi: 10.1111/j.14610248.2011.01649.x

ANTONY, PIERRE AND SIGÜEIRO, RITA AND HUET, TIPHAINE AND SATO, YOSHITERU AND RAMALANJAONA, NICK AND RODRIGUES, LUIS CEZAR AND MOURIÑO, ANTONIO AND MORAS, DINO AND ROCHEL, NATACHA, Structure−Function Relationships and Crystal Structures of the Vitamin D Receptor Bound 2α-Methyl-(20S,23S)- and 2α-Methyl-(20S,23R)epoxymethano-1α,25-dihydroxyvitamin D3 Journal of Medicinal Chemistry Vol. 53 No. 3 pp. 1159-1171 Doi: 10.1021/ jm9014636

IGLESIAS, EMILIA AND BRANDARIZ, ISABEL AND JIMENEZ, CARLOS AND SOENGAS, RAQUEL G., Iron(III) complexation by Vanchrobactin, a siderophore of the bacterial fish pathogen Vibrio anguillarum Metallomics Vol. 3 No. 5 pp. 521-528 Doi: 10.1039/C0MT00071J

http:// pubs.acs.org/doi/abs/10.1021/jm9014636

AYDILLO, CARLOS AND JIMENEZ-OSES, GONZALO AND AVENOZA, ALBERTO AND BUSTO, JESUS H. AND PEREGRINA, JESUS M. AND ZURBANO, MARIA M., A Domino Michael/Dieckmann Process as an Entry to α-(Hydroxymethyl) glutamic Acid The Journal of Organic Chemistry Vol. 76 No. 17 pp. 6990-6996 Doi: 10.1021/jo201067n http://pubs.acs.org/doi/abs/10.1021/jo201067n

BARRIUSO, JORGE AND VALVERDE , JOSE AND MELLADO, RAFAEL, Estimation of bacterial diversity using next generation sequencing of 16S rDNA: a comparison of different workflows BMC Bioinformatics Vol. 12 No. 1 pp. 473 Doi: 10.1186/1471-2105-12-473 http://www.biomedcentral.com/1471-2105/12/473

EDISSON TELLO, LEONARDO CASTELLANOS, CATALINA AREVALOFERRO, JAIME RODRÍGUEZ, CARLOS JIMÉNEZ, CARMENZA DUQUE., Absolute stereochemistry of antifouling cembranoid epimers at C-8 from the Caribbean octocoral Pseudoplexaura flagellosa. Revised structures of plexaurolones. Tetrahedron Vol. 67 No. 47 pp. 9112–9121 Doi: 10.1016/j.tet.2011.09.094 http://linkinghub.elsevier.com/retrieve/pii/S0040402011014645

FAZA, OLALLA NIETO AND LOPEZ, CARLOS SILVA AND DE LERA, ANGEL R., On the Memory of Chirality in Gold(I)-Catalyzed Intramolecular Carboalkoxylation of Alkynes The Journal of Organic Chemistry Vol. 76 No. 10 pp. 3791-3796 Doi: 10.1021/jo200090j http://pubs.acs.org/doi/abs/10.1021/jo200090j

FERNANDEZ, FRANCISCO AND GARCES, FERNANDO AND LOPEZESTEPA, MIGUEL AND AGUILAR, JUAN AND BALDOMA, LAURA AND COLL, MIQUEL AND BADIA, JOSEFA AND VEGA, M CRISTINA, The UlaG protein family defines novel structural and functional motifs grafted on an ancient RNase fold BMC Evolutionary Biology Vol. 11 No. 1 pp. 273 Doi: 10.1186/1471-214811-273 http://www.biomedcentral.com/1471-2148/11/273

http://dx.doi.org/10.1111/j.1461-0248.2011.01649.x

http://xlink.rsc.org/?DOI=c0mt00071j

JORGE BARRIUSO AND JOSE R. VALVERDE AND RAFAEL P. MELLADO, Effect of the Herbicide Glyphosate on the Culturable Fraction of Glyphosatetolerant Maize Rhizobacterial Communities Using Two Different Growth Media Microbes and Environments Vol. 26 No. 4 pp. 332-338 Doi: 10.1264/jsme2. ME11137 LAHOZ, INMACULADA R. AND LOPEZ, CARLOS SILVA AND NAVARRO-VAZQUEZ, ARMANDO AND CID, MARIA-MAGDALENA, Experimental and Computational Exploration of Indolizinyl Carbene Generation. A Route to Biindolizines The Journal of Organic Chemistry Vol. 76 No. 9 pp. 3266-3273 Doi: 10.1021/jo200157q http://pubs.acs.org/doi/abs/10.1021/jo200157q

M. A. FONTELOS AND V. J. GARCIA-GARRIDO AND U. KINDELAN, Evolution and Breakup of Viscous Rotating Drops SIAM Journal on Applied Mathematics Vol. 71 No. 6 pp. 1941-1964 Doi: 10.1137/100817668 http://link.aip.org/link/?SMM/71/1941/1

MIHÁLY PURGEL, MIKHAIL MALIARIK, JULIUS GLASER, CARLOS PLATAS-IGLESIAS, INGMAR PERSSON, AND IMRE TOTH, Binuclear Pt–Tl Bonded Complex with Square Pyramidal Coordination around Pt: A Combined Multinuclear NMR, EXAFS, UV–Vis, and DFT/ TDDFT Study in Dimethylsulfoxide Solution Inorg. Chem., 2011 Vol. 50 No. 13 pp. 6163–6173 Doi: 10.1021/ic200417q RAQUEL FERREIROS-MARTINEZ, DAVID ESTEBAN-GOMEZ, EVA TOTH, ANDRES DE BLAS, CARLOS PLATAS-IGLESIAS, AND TERESA RODRIGUEZ-BLAS, Macrocyclic Receptor Showing Extremely High Sr(II)/Ca(II) and Pb(II)/ Ca(II) Selectivities with Potential Application in Chelation Treatment of Metal Intoxication Inorg. Chem., 2011 Vol. 50 No. 8 pp. 3772–3784 Doi: 10.1021/ic200182e RAQUEL G. SOENGAS, YURI SEGADE, CARLOS JIMÉNEZ, JAIME RODRÍGUEZ, , ChemInform Abstract: Highly Diastereoselective Indium-Mediated Synthesis of β-Lactam Carbohydrates from Imines. Tetrahedron Vol. 67 No. 14 pp. 2617-2622. ISSN: 0040-4020 Doi: 10.1016/j. tet.2011.02.006 http://linkinghub.elsevier.com/retrieve/pii/S0040402011001724

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REGUEIRA, MARIA A. AND SAMANTA, SHAONLY AND MALLOY, PETER J. AND ORDOÑEZ-MORAN, PALOMA AND RESENDE, DIANA AND SUSSMAN, FREDY AND MUNOZ, ALBERTO AND MOURIÑO, ANTONIO AND FELDMAN, DAVID AND TORNEIRO, MERCEDES, Synthesis and Biological Evaluation of 1α,25-Dihydroxyvitamin D3Analogues Hydroxymethylated at C-26 Journal of Medicinal Chemistry Vol. 54 No. 11 pp. 3950-3962 Doi: 10.1021/jm200276y http://pubs.acs.org/doi/abs/10.1021/jm200276y

REISSWIG, C. AND OTT, C. D. AND SPERHAKE, U. AND SCHNETTER, E., Gravitational wave extraction in simulations of rotating stellar core collapse Phys. Rev. D Vol. 83 pp. 064008 Doi: 10.1103/PhysRevD.83.064008 http://link.aps.org/doi/10.1103/PhysRevD.83.064008

SILVA LOPEZ, CARLOS AND R DE LERA, ANGEL, Bond Ellipticity as a Measure of Electron Delocalization in Structure and Reactivity Current Organic Chemistry Vol. 15 No. 20 pp. 3576-3593 doi:10.2174/138527211797636228 http://www.ingentaconnect.com/content/ben/coc/2011/00000015/00000020/art00004

SPERHAKE, ULRICH AND BERTI, EMANUELE AND CARDOSO, VITOR AND PRETORIUS, FRANS AND YUNES, NICOLAS, Superkicks in ultrarelativistic encounters of spinning black holes Phys. Rev. D Vol. 83 pp. 024037 Doi: 10.1103/PhysRevD.83.024037 http://link.aps.org/doi/10.1103/PhysRevD.83.024037

SUSSMAN, FREDY AND OTERO, JOSE M. AND VILLAVERDE, M. CARMEN AND CASTRO, MARIAN AND DOMINGUEZ, JOSE L. AND GONZALEZLOURO, LUCIA AND ESTEVEZ, RAMON J. AND ESTEVEZ, J. CARLOS, On a Possible Neutral Charge State for the Catalytic Dyad in β-Secretase When Bound to Hydroxyethylene Transition State Analogue Inhibitors Journal of Medicinal Chemistry Vol. 54 No. 8 pp. 3081-3085 Doi: 10.1021/ jm101568y http://pubs.acs.org/doi/abs/10.1021/jm101568y

TORTAJADA, LUIS AND BESTEIRO, LUCAS V. AND TIAGO, MURILO L. AND GALLEGO, L. J. AND CHELIKOWSKY, JAMES R. AND ALEMANY, M. M. G., Multidimensional nanoscale materials from fused quantum dots Phys. Rev. B Vol. 84 pp. 205326 Doi: 10.1103/PhysRevB.84.205326 http://link.aps.org/doi/10.1103/PhysRevB.84.205326

VALIDO, A. AND SCHAEFER, H. M. AND JORDANO, P., Colour, design and reward: phenotypic integration of fleshy fruit displays Journal of Evolutionary Biology Vol. 24 No. 4 pp. 751--760 Doi: 10.1111/j.14209101.2010.02206.x http://dx.doi.org/10.1111/j.1420-9101.2010.02206.x

Scientific Articles (in press) ALBERTO ALVARELLOS, ALEJANDRO PAZOS & ANA B. PORTO PAZOS, Computational models of neuron-astrocyte interaction reveal efficacy improvements of neural networks performance Computational and Mathematical Methods in Medicine . ISSN: Open Access http://www.hindawi.com/journals/cmmm

110

Presentations at Congresses / Conferences CARLOS H. GONZÁLEZ AND BASILIO B. FRAGUELA, An algorithm template for parallel irregular algorithms ACACES 2011 CARLOS TEIJEIRO, GUILLERMO L. TABOADA, JUAN TOURIÑO, RAMÓN DOALLO, Design and Implementation of MapReduce using the PGAS Programming Model with UPC 17th IEEE International Conference on Parallel and Distributed Systems pp. 8 Tainan (Taiwan) 12 2010 http://conf.ncku.edu.tw/icpads/

D. RODRÍGUEZ RAMOS, M. V. GARCÍA D., C. OBINGER, J.A. SANTABALLA, Heme bonding and the particular redox properties of myeloperoxidase 7th International Human Peroxidase Meeting 5 2011 http://www.brussels-peroxidases-meeting-2011.com/

DANIEL RIVERO, ENRIQUE FERNANDEZ-BLANCO, JULIAN DORADO, ALEJANDRO PAZOS, A New Signal Classification Technique by Means of Genetic algorithms and kNN IEEE Congress on Evolutionary Computation 6 2012 DANIEL RIVERO, ENRIQUE FERNANDEZ-BLANCO, JULIAN DORADO, ALEJANDRO PAZOS, Using Recurrent ANNs for the Detection of Epileptic Seizures in EEG Signals IEEE Congress on Evolutionary Computation 6 2012 JORGE GONZÁLEZ-DOMÍNGUEZ, MARÍA J. MARTÍN, GUILLERMO L. TABOADA, JUAN TOURIÑO, Dense Triangular Solvers on Multicore Clusters using UPC XI International Conference on Computational Science (ICCS 2011) 6 2011 JORGE GONZÁLEZ-DOMÍNGUEZ, ÓSCAR GARCÍA-LÓPEZ, GUILLERMO L. TABOADA, MARÍA J. MARTÍN, JUAN TOURIÑO, SparseBLAS Products in UPC: an Evaluation of Storage Formats XI International Conference on Computational and Mathematical Methods in Science and Engineering (CMMSE 2011) 6 2011 S. RAMOS, G. L. TABOADA, J. TOURIÑO, R. DOALLO, Comunicaciones Escalables en Memoria Compartida para Paso de Mensajes en Java XXII Jornadas de Paralelismo (JP2011) pp. 439--444 La Laguna, Tenerife, Spain 9 2011 http://jp2011.pcg.ull.es/

DARRIBA, DIEGO AND TABOADA, GUILLERMO L. AND DOALLO, RAMON AND POSADA, DAVID, HPC selection of models of DNA substitution ACM New York pp. 65--72 2011 10.1145/2037509.2037520 http://doi.acm.org/10.1145/2037509.2037520


CESGA Annual Report 2011

INSTITUTO ESPAÑOL DE OCEANOGRAFÍA (IEO)

PHD (defended & presented)

Scientific Articles Published

FRANCISCO ROMERO-PORTA, Diseño e Implementación de un Sistema para determinar mediante Computación Evolutiva la Interacción Neurona-Astrocito en Redes NeuroGliales Artificiales. Adviser/s: Ana Belén Porto Pazos Tecnologías de la Información y las Comunicaciones RNASA-IMEDIR Facultade de Informática - Universidade da Coruña 9 2011

CASASNOVAS R.; FERNÁNDEZ, D.; ORTEGA-CASTRO J.; FRAU J.; DONOSO, J.; MUÑOZ, F., Avoiding gas phase calculations in theoretical pka predictions Theoretical Chemistry Accounts pp. 1-13. ISSN: 1432-881X

SANTIAGO VÁZQUEZ RODRÍGUEZ, Una Aproximación Evolucionista al Análisis de Observabilidad en Sistemas de Energía Eléctrica. Adviser/s: Richard Duro Fernández, Jesús Gomollón García Ingeniería Industrial II - Escuela Politécnica Superior - Universidade da Coruña 18 7 2011

Presentations at Congresses / Conferences DONOSO, J.; ORTEGA-CASTRO, J.; CASASNOVAS, R.; FRAU, J.; SALVÀ, A.; VILANOVA, B. AND MUÑOZ, F., Schiff bases of vitamin B6. Formation processes and electron sink effects XXXIIII Reunión Bienal de la RSEQ 7 2011

Books and Book Chapter

FRAU J., SCHIFF Base Formation of vitamine B6 analogues 3 ª Reunión de la Red de Química Teórica para Medio Ambiente y Salud 1 2011

DANIEL RIVERO, JULIÁN DORADO, JUAN R. RABUÑAL, ALEJANDRO PAZOS, Database Analysis with ANNs by Means of Graph Evolution Visual Analytics and Interactive Technologies: Data, Text and Web Mining Applications pp. 79-93 . ISBN: 978-1-60960-102-7

FRAU, J; CASASNOVAS, R.; SASTRE, S.; FERNÁNDEZ, D.; ORTEGA-CASTRO, J.; VILANOVA, B.; DONOSO, J. AND MUÑOZ, F., Avoiding gas phase calculations in theoretical pKa predictions Avoiding gas phase calculations in theoretical pKa predictions 7 2011

UNIVERSITAT DES ILLES BALEARS (UIB)

Scientific Articles Published CASASNOVAS R.; FERNÁNDEZ, D.; ORTEGA-CASTRO J.; FRAU J.; DONOSO, J.; MUÑOZ, F., Avoiding gas phase calculations in theoretical pka predictions Theoretical Chemistry Accounts pp. 1-13. ISSN: 1432-881X

Presentations at Congresses / Conferences DONOSO, J.; ORTEGA-CASTRO, J.; CASASNOVAS, R.; FRAU, J.; SALVÀ, A.; VILANOVA, B. AND MUÑOZ, F., Schiff bases of vitamin B6. Formation processes and electron sink effects XXXIIII Reunión Bienal de la RSEQ 7 2011 FRAU J., SCHIFF Base Formation of vitamine B6 analogues  3 ª Reunión de la Red de Química Teórica para Medio Ambiente y Salud 1 2011 FRAU, J; CASASNOVAS, R.; SASTRE, S.; FERNÁNDEZ, D.; ORTEGA-CASTRO, J.; VILANOVA, B.; DONOSO, J. AND MUÑOZ, F., Avoiding gas phase calculations in theoretical pKa predictions  Avoiding gas phase calculations in theoretical pKa predictions 7 2011

UNIVERSIDAD NACIONAL DE JUJUY Presentations at Congresses / Conferences ADRIANA C. OLLETA, ADRIANA M. APAZA Y CARMEN I. VITURRO, Estudio Teórico-Experimental de Actividad Antirradicalaria de Tagetes Minuta (Asteraceae) de Jujuy SINAQO 2011 XVIII Simposio Nacional de Química Orgánica, villa Carlos Paz, Córdoba, Argentina. pp. 1 ,11 2011 www.sinaqo2011.unc.edu.ar/ ADRIANA C. OLLETA, CARMEN I. VITURRO Y SILVIA MORENO, Estudio Teórico-Experimental de Polifenoles con Actividad Antioxidante  SINAQO 2011 XVIII Simposio Nacional de Química Orgánica, villa Carlos Paz, Córdoba, Argentina. www.sinaqo2011.unc.edu.ar/ ADRIANA C. OLLETA, VERÓNICA E. ENCINAS, Determinación de los Coeficientes de Velocidad de Reacciones de Abstracción de Átomo de Hidrogeno Del Ch3c(O)Och3 por Átomos de Cloro Mediante Cálculos Ab Initio  SINAQO 2011 XVIII Simposio Nacional de Química Orgánica, pp. 1, 13-16 Noviembre 2011 Villa Carlos Paz- Córdoba-Argentina  11 2011 www.sinaqo2011.unc.edu.ar/ ADRIANA CECILIA OLLETA, Evaluación de los Parámetros Cinéticos del β-Ocimeno con Radicales OH mediante Métodos Computacionales  SINAQO 2011 XVIII Simposio Nacional de Química Orgánica, pp. 1, 13-16 Noviembre 2011 Villa Carlos Paz- Córdoba-Argentina  11 2011 http://www.xviicongresoaaifq.com.ar/

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VERÓNICA E. ENCINAS, ADRIANA C. OLLETA, Reacción del ozono con metacrilato de metilo, acrilato de etilo y acrilato de metilo SINAQO 2011 XVIII Simposio Nacional de Química Orgánica del 13 al 16 de Noviembre del 2011 en la ciudad de Villa Carlos Paz- Córdoba-Argentina Ciudad de Villa Carlos Paz- Córdoba-Argentina 2011 www.sinaqo2011.unc.edu.ar/

FUNDACIÓN GALEGA DE MEDICINA XENÓMICA (FPGMX)

RODRÍGUEZ D.; MOKARZEL-FALCÓN, L.; GUTIÉRREZ-DE-TERÁN H, Molecular Dynamics Simulations of G Pprotein-Coupled Receptor Dimers. WATOC-2011 2011 http://www.watoc2011.com/index.php/home

PUERTOS DEL ESTADO (PdE)

Scientific Articles (in press) Scientific Articles Published DAVID RODRIGUEZ, ANGEL PIÑEIRO, AND HUGO GUTIERREZ-DETERAN, Molecular Dynamics Simulations Reveal Insights into Key Structural Elements of Adenosine Receptors Biochemistry Vol. 50 No. 19 pp. 4194–4208 Doi: 10.1021/bi200100t ELENA PAZOS, MIGUEL PÉREZ , HUGO GUTIÉRREZ-DE-TERÁN , MAR ORZÁEZ , TATIANA GUEVARA , JOSÉ L. MASCAREÑAS AND M. EUGENIO VÁZQUEZ , Rational design of a cyclin A fluorescent peptide sensor  Org. Biomol. Chem. Vol. 9 pp. 7629-7632 Doi: 10.1039/C1OB06009K http://xlink.rsc.org/?DOI=c1ob06009k GUTIERREZ-DE-TERAN, HUGO AND BELLO, XABIER AND RODRIGUEZ, DAVID, Development and applications of a structural bioinformatics platform for the characterization of G protein-coupled receptors  Abstracts of Papers of the American Chemical Society Vol. 241 . ISSN: 00657727 HUGO GUTIÉRREZ-DE-TERÁN AND JOHAN ÅQVIST, Linear Interaction Energy: Method and Applications in Drug Design  Computational Drug Discovery and Design Vol. 819, Part 4, pp. 305-323 Doi: 10.1007/978-1-61779-465-0_20 http://www.springerlink.com/index/10.1007/978-1-61779-465-0_20 RODRIGUEZ, DAVID AND GUTIERREZ-DE-TERAN, HUGO, Influence of protonation states, single point mutations and ligands in the dynamics of adenosine receptors  Abstracts of Papers of the American Chemical Society Vol. 241

Presentations at Congresses / Conferences BELLO, X.; RODRIGUEZ, D.; GUTIÉRREZ-DE-TERÁN, H., Development and applications of a structural bioinformatics platform for the characterization of G protein-coupled receptors III Reunión de la Rede Galega de Bioinformática Facultade de Bioloxía, Universidade de Vigo septiembre 2011 http://rgb.cesga.es/index.php/eventos/iii-xornada-galega-de-bioinformatica.html GUTIÉRREZ-DE-TERÁN H.; RODRIGUEZ, D.; BOSH, P.; RODRÍGUEZ, A; YAZIJI, V.; SOTELO, E., Structure-based ligand design on adenosine receptors.  XVI Congress of the SEQT, September 2011 HUGO GUTIÉRREZ-DE-TERÁN; ALESSANDRO CONTINI; ROMAN AFFENTRANGER; MATTHEW CLARK; SANDRA NELSON; RUBEN PAPOIAN; ISABELLE LUCET; SHARON BRYANT; JEFF SPITZNER; JEFFREY S WEISERMAN; WILLIAM SEIBEL; CHRISTIAN DOERIG; BARRY HARDY, Scientists Against Malaria, a collaborative drug discovery research initiative  243rd ACS National Meeting San Diego (CA) March 2012 http://portal.acs.org/portal/acs/corg/content?_nfpb=true&_pageLabel=PP_ MULTICOLUMN_T5_33&node_id=644&use_sec=false&sec_url_var=region1&__ uuid=d571cd5d-005c-427e-a688-3bf202011bc0

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SYLVAIN CAILLEAU, JÉRÔME CHANUT, BRUNO LEVIER, JEAN-MICHEL LELLOUCHE, CLAIRE MARALDI, GUILLAUME REFFRAY MARCOS G SOTILLO, Towards a regional ocean forecasting system for the IBI (Iberia-Biscay-Ireland area): developments and improvements within the ECOOP project framework Ocean Science. ISSN: 1812-0784

Presentations at Congresses / Conferences M.G. SOTILLO, S. QUERALT, J. CHANUT , G. REFFRAY, P. LORENTE, C. COTELO, E. ÁLVAREZ-FANJUL, El sistema Myocean de predicción oceanográfica operacional para la zona IBI (Iberia-Vizcaya-Irlanda): una nueva herramienta de oceanografía operacional a disposición del sistema portuario XI Jornadas Españolas de Costas y Puertos 5 2011 SOTILLO, M.G. ; ALVAREZ FANJUL, E. ; CAILLEAU S., CHANUT J., M DREVILLON , LEVIER B, LORENTE P , QUERALT, S.1 REFFRAY G, The Myocean Ibi-Mfc: A New Operational Ocean Forecast Service For The Ibi-Roos Area 6th EUROGOOS CONFERENCE 10 2011


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ANNEX 2

SCIENTIFIC PRODUCTION CESGA STAFF 2011

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CESGA STAFF SCIENTIFIC PRODUCTION

Scientific Articles Published

Webinar

JUAN C. PICHEL AND FRANCISCO F. RIVERA AND MARCOS FERNÁNDEZ AND AURELIO RODRÍGUEZ, Optimization of sparse matrix-vector multiplication using reordering techniques on GPUs Microprocessors and Microsystems pp. -. ISSN: 0141-9331 doi:10.1016/j. micpro.2011.05.005 http://www.sciencedirect.com/science/article/pii/S0141933111000652

MARÍA JOSÉ RODRÍGUEZ MALMIERCA Cloud Computing Solution for Rural Schools Networks. Project ‘Rural Schools & Cloud Computing’ Sloan Consortium (USA) Sep 07 2011 http://sloanconsortium.org/node/327441

REY CASTIÑEIRA, JOSEFA; MARTÍN SEIJO, MARÍA; TEIRA BRIÓN, ANDRÉS; ABAD VIDAL EMILIO; CALO RAMOS, NURIA; CARBALLO ARCEO, XULIO; COMENDADOR REY, BEATRIZ; PICÓN PLATAS, ISRAEL; VARELA MONTES, ANA, “CASTROBYTE”: un modelo para a xestión da información arqueolóxica Gallaecia No. 30 pp. 67-106

Presentations at Congresses / Conferences

Conference MARÍA JOSÉ RODRÍGUEZ MALMIERCA Soluciones de computación para educación en el entorno rural. Experiencia del CESGA | SGAI del CSIC, Nov 24, 2011 Internet Society – Spanish Chapter ISOC España

Presentations

MARCOS COBAS GARCIA, ELENA VÁZQUEZ CENDÓN, ANDRÉS GÓMEZ, BREOGÁN HOMBRE, JOAQUÍN TRIÑANES, CARMEN COTELO, PABLO CARRACEDO, PEDRO COSTA, MANUEL RUIZ VILLARREAL, First Approach to the application of operational 4dvar data assimilation to the ROMS model Numerical methods for hyperbolic equations: Theory an7d Applications pp. 4 7 2011 BVDTGH

ÁLVARO SIMÓN GARCÍA Federated Cloud Computing Enviroment for Malaria Fighting EGI User Forum 2011. Vilnius (Lituania), April 04, 2011

GONZALEZ, I. AND QUINTELA, C.~X. AND BAÑOBRE-LOPEZ, M. AND RIVADULLA, F., The origin of the temperature dependence of the magnetic susceptibility and the large thermoelectric power in metallic layered cobaltites APS Meeting Abstracts pp. 17007 mar 2011 

ÁLVARO SIMÓN GARCÍA Ibergrid infrastructure in the EGI environment Ibergrid 2011. Santander (España), Jun 08, 2011

Books and Book Chapter LUIS M CARRIL , ZAHARA MARTÍN RODRÍGUEZ, CARLOS MOURIÑO, ANDRÉS GÓMEZ, RUBÉN DÍEZ Y CARLOS FERNÁNDEZ., Advanced Computing Services for Radiotherapy Treatment Planning on Cloud . ISBN: 9781439856413 LUIS M . CARRIL , ZAHARA MARTÍN-RODRÍGUEZ , CARLOS MOURIÑO , ANDRÉS GÓMEZ , RUBÉN DÍAZ AND CARLOS FERNÁNDEZ, Advanced computing services for radiotherapy treatment planning on Cloud  Cloud Computing Methodology, Systems, and Applications pp. 529–551 10.1201/ b11149-27

Dissertations MARÍA JOSÉ RODRÍGUEZ MALMIERCA Cloud Computing Solutions for Rural School Communities HP Catalyst World Summit. New Delhi (India), Apr 10, 2011 MARÍA JOSÉ RODRÍGUEZ MALMIERCA Cloud computing para mejorar la escuela rural de infantil y primaria Educared International Conference.. Madrid, Oct 19, 2011 JOSÉ MANUEL ABUÍN MOSQUERA E-procura. Advanced Search system based on semantic technologies to locate personalized training offer EMMA Jun 23, 2011

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CARLOS FERNÁNDEZ SÁNCHEZ CESGA Management of Computing & Data Centers Ibergrid 2011 Santander (España), Jun 08, 2011

ÁLVARO SIMÓN GARCÍA EGI-InSPIRE Software Quality Criteria Ibergrid 2011. Santander (España), Jun 09, 2011 IVAN DÍAZ ÁLVAREZ Experiences and Design of the New EGI Metrics Portal EGI Technical Forum 2011. Lyon (Francia), Nov 20, 2011 IVAN DÍAZ ÁLVAREZ Review of the Verification Process for UMD EGI Technical Forum 2011. Lyon (Francia), Nov 20, 201 ESTEBAN FREIRE GARCÍA Software Verification and the Verification Testbed Lyon (Francia) EGI Technical Forum 2011. Lyon (Francia), Nov 22, 2011 FERNANDO GOMEZ-FOLGAR An Open-source Cloud Management Platform Comparison Open Cirrus Summit 2011. Moscu (Rusia), Jun 02, 2011 FRANCISCO LANDEIRA VEGA, FAROS: Red Integral de Agentes del Sector Pesquero para Organizar un Aprovechamiento Responsable, Óptimo y Sostenible de los Recursos Marinos II Jornadas Ibéricas de Infraestructuras de Datos Espaciales, Barcelona, Spain http://www.jiide2011.org/jiide2011/es/programa.html EMILIO ABAD VIDAL Diseño y desarrollo de un modelo de datos para una IDE arqueológica de la Edad del Hierro en Galica II Jornadas Ibéricas de Infraestructuras de Datos Espaciales, Barcelona, Spain http://www.jiide2011.org/jiide2011/es/programa.html MARIA MARTÍN SEIJO, ANA M. S. BETTENCOURT & EMILIO ABAD VIDAL, Firewood and timber exploitation durin the 3rd and 2nd millennia BC in the western façade of the Iberian Northwest: wooden resources, territories and chaîne opératoire VI Jornadas do Quaternário. 1st International Conference. Alterações Ambientais e Interacção Humana na Fachada Atlântica Ocidental, Coimbra, Portugal http://apeqestudosdoquaternario.wordpress.com/reunioes-cientificas/


CESGA Annual Report 2011

Oral Communications MANUEL A.ALDEGUNDE RODRÍGUEZ EUROSOI 2011 3D Monte Carlo simulations of a 25 nm gate length SOI FinFET using unstructured tetrahedral grids Granada (España), Jan 18, 2011 MANUEL ALDEGUNDE RODRÍGUEZ Dissipative Quantum Transport Simulations of a GAA Si nanowire MOSFET including discrete dopant and surface roughness Silicon Nanoelectronics Workshop Kioto (Japón), Jun 12, 2011 MANUEL ALDEGUNDE RODRÍGUEZ Dissipative Quantum Transport Simulations of a GAA Si nanowire MOSFET including discrete dopant and surface roughness Silicon Nanoelectronics Workshop Kioto (Japón), Jun 12, 2011 MANUEL ALDEGUNDE RODRÍGUEZ Impact of different phonon scattering mechanisms on performance of a gate-allaround silicon nanowire transistor UK Semiconductors 2011 Sheffield (Reino Unido), Jul 06, 2011

Poster Presentations MANUEL ALDEGUNDE RODRÍGUEZ 3D Finite Element Multi-Model Simulations of 25nm SOI FinFETs Silicon Nanoelectronics Workshop Kioto (Japan), Jun 12, 2011 FRANCISCO LANDEIRA VEGA, FAROS - Integral Networking of Fishing Sector Actors to Organize a Resposible, Optimal and Sustinable Explotation of Marine Resources INSPIRE Conference 2011, Edimburgh, Great Britain

Talks AURELIO RODRÍGUEZ LÓPEZ Software Libre en el Centro de Supercomputación de Galicia Jornadas sobre HPC y Software Libre Campus de Ourense (Spain), Oct 5, 2011 IVÁN GONZÁLEZ LÓPEZ DEL CASTILLO Pedagogial introduction to DMRG Waterloo DMRG Winter School Institute of Quantum Computing, Waterloo (Canada), Mar 18, 2011

Moderator RAMÓN BASANTA CHEDA Técnicas de Marketing Dixital. Da web 2.0 á web 3.0 II Xornada de Orientación ás PEMEs. A Coruña (Spain), Sep 22, 2011 IVÁN GONZÁLEZ LÓPEZ DEL CASTILLO APS March Meeting The origin of the temperature dependence of the magnetic susceptibility and the large thermoelectric power in metallic layered cobaltites Visita de investigación Dallas, TX (EEUU) Mar 21, 2011 MANUEL A. ALDEGUNDE RODRÍGUEZ Thin-body transistor simulation using the Monte Carlo and NEGF methods College of Engineering, Swansea University. Swansea (Reino Unido), 07/02/2011 – 09/12/2011

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INDEX OF CHARTS & TABLES

CESGA functional areas table ..........................................................9

Geographical distribution of ICTS users chart .............................37

Board of trustees table ....................................................................10

ICTS executed activities table ........................................................38

CESGA Foundation organisational chart ........................................11

Computing servers available table ................................................40

CESGA’s personnel contracts table .................................................11

Peak performance evolution chart ................................................41

Operational income chart ................................................................12

CPU time usage evolution chart ....................................................42

Operational expenses chart ............................................................12

Number of jobs executed by system chart .................................43

Financial accounts table ..................................................................13

Average in-queue time chart .........................................................44

Expenses table ..................................................................................13

SMP Numa cluster technical specifications table ........................45

External services provided by department table .........................14

Data storage used table ..................................................................49

Quality management system chart ................................................16

User support activities chart ..........................................................50

User support activity 2011 table ......................................................18

Ported elements table ......................................................................51

User satisfaction level charts ...........................................................18

10 most demanded applications table ...........................................52

Scientific production reported by CESGA users chart ...............20

Applications and utility libraries installed in CESGA computational servers table .....................................................................................53

Distribution of all users scientific production by year table .......21 Recetga technical specifications table ..........................................57 Distribution of scientific production declared by users from CSIC and galician universities table .........................................................22

Recetga - RedIris exchanged traffic chart ....................................58

Most active users in 2011 by institution table ...............................23

Centres connected to Recetga table ............................................59

Active users account evolution by institution table .....................24 % CPU time use distribution by institution chart .........................25 CPU use distribution by research area chart ..............................26 CPU usage distribution by institution and machine chart .........27

Recetga Centres Links ....................................................................60 Connections through Geant chart .................................................61 Geant topology chart ......................................................................61 Connection trhough regional networks chart .............................61

CPU usage distribution by virtual organisation on CESGA grid node chart .........................................................................................28

RedIris topoly chart ..........................................................................61

CSIC users table ...............................................................................29

CESGA support infrastructures table ...........................................62

University users table ......................................................................33

Research projects table ..................................................................64

Users from other institutions table ...............................................35

Training for users table ...................................................................86

ICTS remote access & research visits table .................................36

Training for CESGA staff table ........................................................87

ICTS scientific production table .....................................................37

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Profile for FUNDACIÓN CESGA

Díxitos Anuario 2011  

Publicación periódica de la fundación CESGA

Díxitos Anuario 2011  

Publicación periódica de la fundación CESGA

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