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H2020Doctoral network2015–2018

TCCM · Theoretical Chemistry and Computational Modelling

Horizon 2020 — Marie Skłodowska-Curie Actions

Duration
2015-01-01 → 2018-12-31
EU contribution
€3,785,868
Participants
26
Scheme
MSCA-ITN-EJD

Lines connect the coordinator with its partners.

Results in brief

Theoretical Chemistry and Computational Modelling

The TCCM-EJD project aims at applying computational modelling to strongly interdisciplinary problems demanded by the industry and with high societal impact, namely Materials with special properties, Biomolecules for new therapies and Energy storage. In the first area photo-induced isomerization processes and the design of new materials with specific nanoelectronic or nanomagnetic properties, as well as the design of graphene-based gas detectors are considered. The second includes the design of photosensitizers for cancer phototherapy, the production of photostable drugs, the characterization of drug metabolites, Aluminum Chelation Therapy, and hadron-therapy. The third is focused on the design of efficient components of photovoltaic organic cells, and energy storage. These studies require to go beyond the coventional electronic structure methods, by exploring ground and excited states. This goal can only be achieved by the joint effort of several groups with different, but complementary expertise. Consistently, the Consortium of this project is integrated by 12 European Universities and 14 partners, including 7 industrial companies. The TCCM programme puts the emphasis in common training, including 3 Schools on High Performance Computing, and 3 Tutorials, on very used computer codes, namely ADF and SHARC and a third one to be decided. It also included a Core Course devoted to providing the ESRs with transferable skills on communication techniques, group working, and Entrepreneurship, among others. Career development opportunities are enhanced. Three annual International Workshops, the first one already held in Paris in 2016, in which the 15 ESRs discuse the research carried out with a group of worldwide recognized experts from outside the Consortium, are also mandatory. The overall objective of the Joint Doctorate is to prepare future research leaders, able to develop and use multidisciplinary computational techniques (methods and software), with solid communication skills, with many contacts established through an intensive relationship with worldwide leading researchers in the field.

Data: CORDIS, © European Union

Project objective

Theoretical Chemistry and Computational Modelling (TCCM) is emerging as a powerful tool to help in the rational design of new products and materials for pharmaceutical, chemical, energy, computer, and new-materials industries. To achieve this goal, it is necessary to go beyond the traditional electronic structure studies, and merge complementary techniques that are normally not available at a single research group. The research programme of the TCCM-EJD aims at applying computational modelling to problems demanded by the industry and with high societal relevance, namely Materials with special properties, Biomolecules for new therapies and Energy storage. The objective of the Joint Doctorate is to prepare future research leaders, able to develop and use multidisciplinary computational techniques (methods and software), with solid communication skills, with many contacts established through the intensive relationship with worldwide leading researchers of 12 European universities and 14 additional partners, including 7 industrial and spin-off companies. A Joint Doctorate in TCCM is already operative since 2011, based on a fully participative scientific discussion and assessment of all research projects with a clear interdisciplinary character and the direct participation of the non-academic sector. The training programme puts the emphasis in common training, including 3 annual International Workshops, 3 schools on High Performance Computing and 3 tutorials in new computer codes. Career development opportunities are enhanced with regular inter-sectoral activities, transferable skill education and career coaching.

Original text from CORDIS.

Participants

  • UNIVERSIDAD AUTONOMA DE MADRID · MadridCoordinatorSpain
  • Atria Science, S.L. · LeganesSpain
  • BARCELONA SUPERCOMPUTING CENTER CENTRO NACIONAL DE SUPERCOMPUTACION · BARCELONASpain
  • BIOLITEC RESEARCH GmbH · JenaGermany
  • CINECA CONSORZIO INTERUNIVERSITARIO · CASALECCHIO DI RENO BOItaly
  • Fondation de coopération scientifique Campus Paris Saclay · Saint-AubinFrance
  • GLAXOSMITHKLINE RESEARCH & DEVELOPMENT LIMITED · LONDONUnited Kingdom
  • KATHOLIEKE UNIVERSITEIT LEUVEN · LeuvenBelgium
  • MASTER-UP SRL · PerugiaItaly
  • MATGAS 2000 AIE · CERDANYOLA DEL VALLESSpain
  • PLC SYSTEM - SRL · ACERRA NAItaly
  • RIJKSUNIVERSITEIT GRONINGEN · GroningenNetherlands
  • SIMUNE ATOMISTICS SL · Donostia San SebastianSpain
  • SOFTWARE FOR CHEMISTRY & MATERIALS BV · AMSTERDAMNetherlands
  • SORBONNE UNIVERSITE · ParisFrance
  • STOCKHOLMS UNIVERSITET · StockholmSweden
  • SmartLigs Bioinformática, S.L. · Tres CantosSpain
  • UNIVERSIDAD DE ZARAGOZA · ZaragozaSpain
  • UNIVERSIDAD DEL PAIS VASCO/ EUSKAL HERRIKO UNIBERTSITATEA · LeioaSpain
  • UNIVERSIDADE DO PORTO · PortoPortugal
  • UNIVERSITA DEGLI STUDI DI PERUGIA · PerugiaItaly
  • UNIVERSITA DI PISA · PisaItaly
  • UNIVERSITAT DE BARCELONA · BarcelonaSpain
  • UNIVERSITAT DE VALENCIA · ValenciaSpain
  • UNIVERSITAT WIEN · WienAustria
  • UNIVERSITE PAUL SABATIER TOULOUSE III · Toulouse Cedex 9France

Links

Data: CORDIS, © European Union