G
Geert-Jan Kroes
Researcher at Leiden University
Publications - 230
Citations - 12619
Geert-Jan Kroes is an academic researcher from Leiden University. The author has contributed to research in topics: Density functional theory & Potential energy surface. The author has an hindex of 54, co-authored 226 publications receiving 11143 citations. Previous affiliations of Geert-Jan Kroes include University of Liverpool & Delft University of Technology.
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Electrolysis of water on oxide surfaces
TL;DR: In this paper, density functional theory (DFT) calculations are performed to analyze the electrochemical water-splitting process producing molecular oxygen (O 2 ) and hydrogen (H 2 ).
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Oxidation and Photo-Oxidation of Water on TiO2 Surface
TL;DR: In this article, the authors investigated the relative stability of different surface terminations of TiO2 interacting with H2O and analyzed the overpotential needed for the electrolysis and photoelectrolysis of water.
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Comparison of methods for finding saddle points without knowledge of the final states
Roar A. Olsen,Geert-Jan Kroes,Graeme Henkelman,Andri Arnaldsson,Hannes Jónsson,Hannes Jónsson +5 more
TL;DR: A comparison of several methods for locating saddle points and the number of saddle points found for each of the methods indicates that if attempting to make a map of all relevant saddle points for a large system, the minimum mode following methods are preferred.
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Chemically accurate simulation of a prototypical surface reaction: H2 dissociation on Cu(111).
Cristina Díaz,E. Pijper,Roar A. Olsen,Heriberto Fabio Busnengo,Daniel J. Auerbach,Geert-Jan Kroes +5 more
TL;DR: An implementation of the specific reaction parameter (SRP) approach to density functional theory (DFT) that carries the method forward from a semiquantitative to a quantitative description of the molecule-surface interaction is introduced.
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Six-dimensional quantum dynamics of dissociative chemisorption of H2 on metal surfaces
TL;DR: In this article, the implementation and application of six-dimensional (6D) quantum dynamical methods to the dissociative chemisorption of H2 on metal surfaces is reviewed.