Geert–Jan Kroes

Leiden University — Netherlands

Physics and Astronomy · Physical Sciences

56h-index13.8kcitations256works3.22yr avg
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Research Topics

Advanced Chemical Physics Studies(207), Quantum, superfluid, helium dynamics(91), Spectroscopy and Quantum Chemical Studies(57), Catalytic Processes in Materials Science(40), Spectroscopy and Laser Applications(37)

Publications256 total

Limits of BOSS DFT: O<sub>2</sub> + Al(111) Dynamics on a Screened Hybrid Van der Waals DFT Potential Energy Surface
The Journal of Physical Chemistry C·2025· 1 citedOpen Access
Comment on “Microcanonical treatment of HCl dissociative chemisorption on Au(111): Reactive dampening through inefficient translational energy coupling and an active surface” [J. Chem. Phys. 160, 084702 (2024)]
The Journal of Chemical Physics·2025· 1 citedOpen Access
Best-of-both-worlds computational approaches to difficult-to-model dissociation reactions on metal surfaces
Chemical Science·2024· 9 citedOpen Access
O<sub>2</sub> Dissociation on Cu(111) Dynamics on a Novel Screened Hybrid van der Waals DFT Potential Energy Surface
The Journal of Physical Chemistry C·2024· 3 citedOpen Access
Author response for "Best-of-both-worlds computational approaches to difficult-to-model dissociation reactions on metal surfaces"
2024
Author response for "Best-of-both-worlds computational approaches to difficult-to-model dissociation reactions on metal surfaces"
2024
Best-of-Both-Worlds Predictive Approach to Dissociative Chemisorption on Metals
The Journal of Physical Chemistry Letters·2024· 11 citedOpen Access
Scattering at condensed-phase surfaces: general discussion
Faraday Discussions·2024
Scattering in extreme environments: general discussion
Faraday Discussions·2024
Dissociative chemisorption of O<sub>2</sub> on Al(111): dynamics on a potential energy surface computed with a non-self-consistent screened hybrid density functional approach
Faraday Discussions·2024· 7 citedOpen Access
Constructing Mixed Density Functionals for Describing Dissociative Chemisorption on Metal Surfaces: Basic Principles
The Journal of Physical Chemistry A·2023· 8 citedOpen Access
Simulating Highly Activated Sticking of H<sub>2</sub> on Al(110): Quantum versus Quasi-Classical Dynamics
The Journal of Physical Chemistry C·2023· 5 citedOpen Access
SBH17: Benchmark Database of Barrier Heights for Dissociative Chemisorption on Transition Metal Surfaces
Journal of Chemical Theory and Computation·2022· 36 citedOpen Access
Correction to “Density Functional Theory for Molecule–Metal Surface Reactions: When Does the Generalized Gradient Approximation Get It Right, and What to Do If It Does Not”
The Journal of Physical Chemistry Letters·2022· 4 citedOpen Access
Three-dimensional Langevin dynamics of N atom scattering from N-covered Ag(1 1 1)
Chemical Physics·2022Open Access
Correction to “Closing the Gap Between Experiment and Theory: Reactive Scattering of HCl from Au(111)”
The Journal of Physical Chemistry C·2021Open Access
Assessing density functionals for describing methane dissociative chemisorption on Pt(110)-(2×1) surface
Chinese Journal of Chemical Physics·2021· 8 citedOpen Access
Highly Efficient Activation of HCl Dissociation on Au(111) via Rotational Preexcitation
The Journal of Physical Chemistry Letters·2021· 21 citedOpen Access
Performance of Made Simple Meta-GGA Functionals with rVV10 Nonlocal Correlation for H<sub>2</sub> + Cu(111), D<sub>2</sub> + Ag(111), H<sub>2</sub> + Au(111), and D<sub>2</sub> + Pt(111)
The Journal of Physical Chemistry C·2021· 20 citedOpen Access
Computational approaches to dissociative chemisorption on metals: towards chemical accuracy
Physical Chemistry Chemical Physics·2021· 89 citedOpen Access
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Frequent Co-authors

R. A. Olsen(13), Jens K. Nørskov(6), H. F. Busnengo(6), Evert Jan Baerends(6), E. Pijper(5), Mark F. Somers(5), Cristina Dı́az(4), Francesco Nattino(4), R. C. Mowrey(4), Jan Rossmeisl(3), Zheng‐Wang Qu(3), Hannes Jónsson(3), E. J. Baerends(3), Jonathan Vincent(3), Evert-Jan Baerends(3), Kh. Shakouri(3), Jörg Behler(3), A. Salin(3), Bret Jackson(3), A. Al-Halabi(3)