National Supercomputer Centre at Linköping University

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DFT investigations on the reaction mechanisms in photosynthetic oxygen evolution
Title: DFT investigations on the reaction mechanisms in photosynthetic oxygen evolution
DNr: SNIC 2018/7-57
Project Type: SNIC Small Compute
Principal Investigator: Yu Guo <yg2@kth.se>
Affiliation: Kungliga Tekniska högskolan
Duration: 2018-10-18 – 2020-11-01
Classification: 10407
Keywords:

Abstract

Photosynthetic water oxidation and oxygen evolution are fundamental biological processes in nature. Theoretical and computational approaches are very important to elucidate the inherent mechanisms. Based on density functional theory as the tool, systematic investigations are about to be carried out on the mechanism of O-O bond formation.