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

Author(s):
Menzel, J.P. (0000-0002-1312-5000); Kloppenburg, M.; Belić, J.; Groot, H.J.M. de (0000-0002-8796-1212); Visscher, L.; Buda, F. (0000-0002-7157-7654)
Published
2021
Publication type
Article / Letter to editor
Date issued
2021-07-05
Language
English
Is part of
Journal of Computational Chemistry (2021), Vol. 42, no. 26, p. 1885–1894
Advanced publication
Yes
hdl
1887/3204051
doi
10.1002/jcc.26721

Funding

Sponsorship
NWO
Grant number
733.000.007