Obiettivo Charge transfer (CT) processes play an important role in photosensitizers and photocatalytic reactions that have found great potential in solar energy conversion and enviromental remediation. Density Functional Theory (DFT) is the archetype method to perform all kind of computational simulations due to its favorable combination of efficiency and accuracy. CT processes are among the most difficult challenges for DFT and currently a reliable, efficient and size-extensive method is missing. The goal of this project is developing a new family of long-range corrected density functionals for the quantitative description of CT excited states that also achieves better global performance of other properties. The current approach employs a physically sound strategy based on using density-related properties to construct attenuating functions, avoiding the undesirable biases produced by parameter fitting. By correcting CT description, the new functionals hold the promise to extend its applicability to a wider range of properties and pave the way towards the development of all-purpose functionals. Campo scientifico engineering and technologyenvironmental engineeringenergy and fuelsrenewable energysolar energynatural sciencescomputer and information sciencescomputational scienceengineering and technologyenvironmental engineeringenergy and fuelsenergy conversion Programma(i) H2020-EU.1.3. - EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions Main Programme H2020-EU.1.3.2. - Nurturing excellence by means of cross-border and cross-sector mobility Argomento(i) MSCA-IF-2014-GF - Marie Skłodowska-Curie Individual Fellowships (IF-GF) Invito a presentare proposte H2020-MSCA-IF-2014 Vedi altri progetti per questo bando Meccanismo di finanziamento MSCA-IF-GF - Global Fellowships Coordinatore UNIVERSIDAD DEL PAIS VASCO/ EUSKAL HERRIKO UNIBERTSITATEA Contribution nette de l'UE € 239 191,20 Indirizzo Barrio sarriena s n 48940 Leioa Spagna Mostra sulla mappa Regione Noreste País Vasco Bizkaia 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 Costo totale € 239 191,20 Partner (1) Classifica in ordine alfabetico Classifica per Contributo netto dell'UE Espandi tutto Riduci tutto Partner Le organizzazioni partner contribuiscono all’attuazione dell’azione, ma non sottoscrivono l’accordo di sovvenzione. THE REGENTS OF THE UNIVERSITY OF CALIFORNIA Stati Uniti Contribution nette de l'UE € 0,00 Indirizzo Franklin street 1111 12 floor 94607 Oakland ca Mostra sulla mappa 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 Costo totale € 160 130,40