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Intranet

Dr. Albert Solé-Daura

Modelització computacional de processos fisicoquímics complexos en catàlisi relacionada amb l'energia i la sostenibilitat

Recerca

La nostra investigació se centra a aplicar mètodes computacionals per resoldre problemes fisicoquímics complexos i obtenir coneixements atomístics en una sèrie de camps, sovint en estreta col·laboració amb socis experimentals. Aquests impliquen principalment enfocaments tèrmics, foto- i electrocatalítics per a l'activació i conversió de molècules petites, com ara CO2 i N2, en productes de valor afegit, promoguts principalment per polioxometalats, complexos basats en metalls, marcs orgànics metall i els seus conjunts host-hoste derivats. A més, estem molt interessats en la simulació atomística de les propietats dinàmiques i el comportament col·lectiu d'aquests sistemes en solució, així com en com aquestes propietats es relacionen amb la seva reactivitat en entorns explícits i realistes.

Dr. Albert Solé-Daura

Líder de grup

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28-04-2025 - 01-06-2025
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