Efficient workflow for the investigation of the catalytic cycle of water oxidation catalysts Combining GFN-xTB and density functional theory

Efficient workflow for the investigation of the catalytic cycle of water oxidation catalysts : Combining GFN-xTB and density functional theory

© 2021 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 42(2021), 26 vom: 05. Okt., Seite 1885-1894
1. Verfasser: Menzel, Jan Paul (VerfasserIn)
Weitere Verfasser: Kloppenburg, Martijn, Belić, Jelena, de Groot, Huub J M, Visscher, Lucas, Buda, Francesco
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2021
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, Non-U.S. Gov't GFN-xTB density functional theory free energy calculation transition metal complex water oxidation
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