Obiettivo Commercial quantum-chemistry computational packages are widely used in science and chemical industry to predict the properties and reactivity of molecules and to design new compounds and drugs that can eventually be synthesized in the laboratory. The software developed in the framework of the ERC AdG project XCHEM is aimed at providing a full quantum mechanical description of a large variety of chemical processes that cannot be addressed by standard quantum chemistry packages, namely those processes in which molecular ionization takes place. An accurate description of molecular ionization is crucial to develop new applications and make reliable predictions in emerging scientific disciplines, such as attochemistry, single-molecule imaging, and coherent attosecond control of chemical reactions. As it happened with traditional quantum chemistry packages, there is now the need to produce a documented and friendly version of this newly developed software in order to facilitate its widespread use by other scientists, either theoreticians or experimentalists working at huge European infrastructures, and by private sector companies and other stakeholders.This project aims at providing a powerful tool to describe molecular ionization by attosecond laser pulses by transforming the outputs of the ERC AdG XCHEM project in a service-oriented software system. Main efforts will be directed to (i) document, optimize and test the codes under different architectures, (ii) implement a user interface in order to simplify its future use, (iii) explore different itineraries to ensure a proper exploitation of the product, and (iv) prepare training sessions and material to facilitate the incorporation of this new technology to less expert users. Campo scientifico scienze naturaliinformatica e scienze dell'informazionesoftwaresoftware applicativisoftware di sistemascienze naturaliscienze chimichechimica fisicachimica quantisticascienze naturaliscienze fisicheotticafisica dei laser Programma(i) H2020-EU.1.1. - EXCELLENT SCIENCE - European Research Council (ERC) Main Programme Argomento(i) ERC-2017-PoC - ERC-Proof of Concept Invito a presentare proposte ERC-2017-PoC Vedi altri progetti per questo bando Meccanismo di finanziamento ERC-POC - Proof of Concept Grant Coordinatore UNIVERSIDAD AUTONOMA DE MADRID Contribution nette de l'UE € 150 000,00 Indirizzo Calle einstein 3 ciudad univ cantoblanco rectorado 28049 Madrid Spagna Mostra sulla mappa Regione Comunidad de Madrid Comunidad de Madrid Madrid Tipo di attività Higher or Secondary Education Establishments Collegamenti Contatta l’organizzazione Opens in new window Sito web Opens in new window Partecipazione a programmi di R&I dell'UE Opens in new window Rete di collaborazione HORIZON Opens in new window Altri finanziamenti € 0,00 Beneficiari (1) Classifica in ordine alfabetico Classifica per Contributo netto dell'UE Espandi tutto Riduci tutto UNIVERSIDAD AUTONOMA DE MADRID Spagna Contribution nette de l'UE € 150 000,00 Indirizzo Calle einstein 3 ciudad univ cantoblanco rectorado 28049 Madrid Mostra sulla mappa Regione Comunidad de Madrid Comunidad de Madrid Madrid Tipo di attività Higher or Secondary Education Establishments Collegamenti Contatta l’organizzazione Opens in new window Sito web Opens in new window Partecipazione a programmi di R&I dell'UE Opens in new window Rete di collaborazione HORIZON Opens in new window Altri finanziamenti € 0,00
