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Funding allocated for PRACE project “COMPHOTOCAT – Computational design of TiO2 based nanoparticles for improved photocatalytic activity towards water splitting under visible sunlight”.


The PRACE organization, which provides access to the top level computers of the European high

performance computing facilities, has recently allocated a large grant of computing time to a
group of researchers at IQTCUB and Duke University in the US. The team includes Francesc Illas, 
Stefan Bromley, Francesc Viñes, Oriol Lamiel Garcia and  Kyoung Chul Ko, the team at Duke
involves Volker Blum and Bjoer Lange, main developers of the FHI-AIMS code to be used
in the project.  The grant (50 million core hours) will be used in calculations
on the Mare Nostrum supercomputer at Barcelona and aims at understanding the relationship between atomic
and electronic structure of TiO2 nanoparticles and their photocatalytic activity for water splitting.