Objective 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. Fields of science natural sciencescomputer and information sciencessoftwaresoftware applicationssystem softwarenatural scienceschemical sciencesphysical chemistryquantum chemistrynatural sciencesphysical sciencesopticslaser physics Programme(s) H2020-EU.1.1. - EXCELLENT SCIENCE - European Research Council (ERC) Main Programme Topic(s) ERC-2017-PoC - ERC-Proof of Concept Call for proposal ERC-2017-PoC See other projects for this call Funding Scheme ERC-POC - Proof of Concept Grant Coordinator UNIVERSIDAD AUTONOMA DE MADRID Net EU contribution € 150 000,00 Address Calle einstein 3 ciudad univ cantoblanco rectorado 28049 Madrid Spain See on map Region Comunidad de Madrid Comunidad de Madrid Madrid Activity type Higher or Secondary Education Establishments Links Contact the organisation Opens in new window Website Opens in new window Participation in EU R&I programmes Opens in new window HORIZON collaboration network Opens in new window Other funding € 0,00 Beneficiaries (1) Sort alphabetically Sort by Net EU contribution Expand all Collapse all UNIVERSIDAD AUTONOMA DE MADRID Spain Net EU contribution € 150 000,00 Address Calle einstein 3 ciudad univ cantoblanco rectorado 28049 Madrid See on map Region Comunidad de Madrid Comunidad de Madrid Madrid Activity type Higher or Secondary Education Establishments Links Contact the organisation Opens in new window Website Opens in new window Participation in EU R&I programmes Opens in new window HORIZON collaboration network Opens in new window Other funding € 0,00
