Community Research and Development Information Service - CORDIS

Theoretical Chemistry and Computational Modelling

From 2015-01-01 to 2018-12-31, ongoing project | TCCM Website

Project details

Total cost:

EUR 3 785 867,52

EU contribution:

EUR 3 785 867,52

Coordinated in:

Spain

Call for proposal:

H2020-MSCA-ITN-2014See other projects for this call

Funding scheme:

MSCA-ITN-EJD - European Joint Doctorates

Objective

Deliverables

  • Oral Reports-1

    Oral Communications that each ESR must present mandatorily in the Second Annual Workshop that will be organized during the three years of the JDP. In these oral communictions the ESR should present the results achieved in their research activity during the first year of his/her PhD Thesis. These reports, will be evaluated by the external experts invited to participate in the Workshop, as well as by the members of the Academic Committee attending to the quality and clarity of the oral presentation and the ability of the ESR to answer questions related with his/her work.

  • Newsletters

    The Young Researcher Forum already has a Newsletter, whose editor is an ESR, who shares the responsibility, for a period of one year, with another ESR from a different Institution, as co-editor. After this period of one year the Co-Editor will assume the role of Editor and a new co-editor, should be elected by the YRF. The first Newsletter is expected to be delivered on month 19th, the second in month 31 and the third in month 40

  • Tutorial-2

    Tutorial coordinated by UNIVIE and devoted to get the ESRs familiarized with the SHARC code which deals with multistate phenomena and dynamics with state hopping, essential in modern chemistry.

  • Core Course

    First common training activity mandatory for all ESRs. This course will gather together all the ESRs for a period of three weeks in Madrid. The Core Course provides them with a first presentation of the basic characteristics of the EJD-TCCM program and of the different groups participating in the ITN-EJD. The remaining of this Core Course is devoted to their formation on transferable skills: i) communication in scientific research, including both scientific writing and oral presentations, ii)formulation of a research work plan, definition of objectives, timing, testing hypotheses, iii) literature and searching of scientific information and patent review, iv) group working, v) preparation and delivering of (written and oral) progress reports, vi) Entrepreneurship.

  • Tutorial 1

    Tutorial organized with the direct participation of SCM devoted to acquire basic knowledge on the use of important of the ADF code heavily used in the the field of TCCM.

  • School on HPC-2

    School on High Performance Computing leaded by CINECA and focused on scientific visualisation techniques, whihc have a paramount importance in scientific modelling.

  • School on HPC 1

    School on High Performance Computing organized with the direct participation of the Barcelona Supercomputing Center (BSC) focused on the training in the use of parallel, cloud and grid computing,

  • Website

    The first update of the webpage of the JDP is epxected to be done in the 4th month, once the Grant Agreement is signed and enter into force. We also envisaged to have a regular updating of the page, at least every three months and/or whenever there is some important issue related with the JDP that should be made public.

  • Facebook

    The consortium has created a Young Researcher Forum (YRF), which will create and maintain a facebook page on TCCM-EJD similar to that of the TCCM Master (www.facebook.com/emtccm?ref=profile)

Publications

  • Hydrogen gas as alternative fuel
    Author(s): Jelle Vekeman
  • Organic photovoltaic advantages.. or challenges?
    Author(s): Meilani Wibowo
  • Networked computing for ab initio modeling the chemical storage of alternative energy:Fifth term report (September-November 2016)
    Author(s): Carles Martí
    Published in: VIRT&L-COMM, 2016. 
  • Ruthenium nitrosyl complexes: a useful kind of molecular photoswitches
    Author(s): Francesco Talotta
  • Can drugs become toxic when exposed to light?
    Author(s): Neus Aguilera Porta
  • Novel sources of clean energy: Where functional polynitrogen materials meet society’s needs.
    Author(s): Stefano Battaglia
  • The Dark Side of Al(III) Chelation Therapy: A New Computational Hope
    Author(s): Gabriele Dalla Torre
  • Nanoscale mixing: the case of titanosilicates
    Author(s): Andi Cuko
  • Ab initio modeling the chemical storage of alternative energy
    Author(s): Carles Martí
  • What is photodynamic therapy? Insights from computational chemistry
    Author(s): Martina De Vetta
  • Foreseeing the course of chemical reactions with computers and theory
    Author(s): Ewa Szlapa
  • Looking for new materials with applications in organic solar cells
    Author(s): Maria A. Izquierdo
    Published in: MappingIgnorance, 2016. 
  • Knockout space molecules: much to learn we still have
    Author(s): Giovanna D'Angelo
  • The future of information storage devices: molecule-based magnets
    Author(s): Tommaso Francese

Coordinator

UNIVERSIDAD AUTONOMA DE MADRID
Spain

EU contribution: EUR 454 433,76


CALLE EINSTEIN 3 CIUDAD UNIV CANTOBLANCO RECTORADO
28049 MADRID
Spain
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Activity type: Higher or Secondary Education Establishments

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Participants

KATHOLIEKE UNIVERSITEIT LEUVEN
Belgium

EU contribution: EUR 146 160


Oude Markt 13
3000 LEUVEN
Belgium
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Activity type: Higher or Secondary Education Establishments
Administrative contact: Sofie Heroes
Tel.: +32 16 329979
Fax: +32 16 326515

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RIJKSUNIVERSITEIT GRONINGEN
Netherlands

EU contribution: EUR 404 342,61


Broerstraat 5
9712CP GRONINGEN
Netherlands
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Activity type: Higher or Secondary Education Establishments

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UNIVERSITE PAUL SABATIER TOULOUSE III
France

EU contribution: EUR 387 011,30


ROUTE DE NARBONNE 118
31062 TOULOUSE CEDEX 9
France
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Activity type: Higher or Secondary Education Establishments

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UNIVERSITA DEGLI STUDI DI PERUGIA
Italy

EU contribution: EUR 365 586,87


PIAZZA DELL' UNIVERSITA 1
06123 PERUGIA
Italy
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Activity type: Higher or Secondary Education Establishments

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UNIVERSITAT WIEN
Austria

EU contribution: EUR 391 010,40


UNIVERSITATSRING 1
1010 WIEN
Austria
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Activity type: Higher or Secondary Education Establishments

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UNIVERSITAT DE BARCELONA
Spain

EU contribution: EUR 275 414,40


GRAN VIA DE LES CORTS CATALANES 585
08007 BARCELONA
Spain
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Activity type: Higher or Secondary Education Establishments

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UNIVERSITA DI PISA
Italy

EU contribution: EUR 329 745,02


LUNGARNO PACINOTTI 43/44
56126 PISA
Italy
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Activity type: Higher or Secondary Education Establishments

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UNIVERSITE PIERRE ET MARIE CURIE - PARIS 6
Participation ended
France

EU contribution: EUR 0


Place Jussieu 4
75252 PARIS
France
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Activity type: Higher or Secondary Education Establishments

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SORBONNE UNIVERSITE
France

EU contribution: EUR 146 042


21 RUE DE L'ECOLE DE MEDECINE
75006 PARIS
France
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Activity type: Higher or Secondary Education Establishments

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UNIVERSIDADE DO PORTO
Portugal

EU contribution: EUR 397 260,60


PRACA GOMES TEIXEIRA
4099 002 PORTO
Portugal
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Activity type: Higher or Secondary Education Establishments

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UNIVERSITAT DE VALENCIA
Spain

EU contribution: EUR 247 872,96


AVENIDA BLASCO IBANEZ 13
46010 VALENCIA
Spain
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Activity type: Higher or Secondary Education Establishments

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UNIVERSIDAD DEL PAIS VASCO/ EUSKAL HERRIKO UNIBERTSITATEA
Spain

EU contribution: EUR 240 987,60


BARRIO SARRIENA S N
48940 LEIOA
Spain
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Activity type: Higher or Secondary Education Establishments

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Partner organisations

MATGAS 2000 AIE
Spain
CAMPUS DE LA UAB EDIFICIO MATGAS
08193 CERDANYOLA DEL VALLES
Spain
Activity type: Research Organisations

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SOFTWARE FOR CHEMISTRY & MATERIALSBV
Netherlands
DE BOELELAAN 1083
1081 HV AMSTERDAM
Netherlands
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Activity type: Private for-profit entities (excluding Higher or Secondary Education Establishments)

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GLAXOSMITHKLINE RESEARCH AND DEVELOPMENT LTD.
United Kingdom
Great West Road 980
TW89GS BRENTFORD
United Kingdom
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Activity type: Private for-profit entities (excluding Higher or Secondary Education Establishments)

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PLC SYSTEM - SRL
Italy
ZONA INDUSTRIALE INDUSTRIALE LOC. PANTANO
80011 ACERRA NA
Italy
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Activity type: Private for-profit entities (excluding Higher or Secondary Education Establishments)

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master-up
Italy
Via elce di sotto 8
06123 perugia
Italy
Activity type: Private for-profit entities (excluding Higher or Secondary Education Establishments)

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CINECA CONSORZIO INTERUNIVERSITARIO
Italy
VIA MAGNANELLI 6/3
40033 CASALECCHIO DI RENO BO
Italy
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Activity type: Research Organisations

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Simune Atomistics S.L.
Spain
Tolosa Hiribidea 76
20018 Donostia - San Sebastián
Spain
Activity type: Private for-profit entities (excluding Higher or Secondary Education Establishments)

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SmartLigs Bioinformática, S.L.
Spain
Calle Santiago Grisolía 2
28760 Tres Cantos
Spain
Activity type: Private for-profit entities (excluding Higher or Secondary Education Establishments)

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Atria Science, S.L.
Spain
Avda gregorio Peces Barba 1
28918 Leganes
Spain
Activity type: Private for-profit entities (excluding Higher or Secondary Education Establishments)

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BIOLITEC RESEARCH GmbH
Germany
OTTO SCHOTT STRASSE 15
07745 JENA
Germany
Activity type: Private for-profit entities (excluding Higher or Secondary Education Establishments)

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Fondation de coopération scientifique Campus Paris Saclay
France
Parc technologique de Saint-Aubin Route de l'Orme aux Merisiers RD 128
91190 Saint-Aubin
France
Activity type: Private for-profit entities (excluding Higher or Secondary Education Establishments)

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BARCELONA SUPERCOMPUTING CENTER - CENTRO NACIONAL DE SUPERCOMPUTACION
Spain
Calle Jordi Girona 31
08034 BARCELONA
Spain
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Activity type: Research Organisations

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UNIVERSIDAD DE ZARAGOZA
Spain
CALLE PEDRO CERBUNA 12
50009 ZARAGOZA
Spain
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Activity type: Higher or Secondary Education Establishments

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STOCKHOLMS UNIVERSITET
Sweden
Universitetsvaegen 10
10691 STOCKHOLM
Sweden
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Activity type: Higher or Secondary Education Establishments

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