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Accurate Neural Network Description of Surface Phonons in Reactive Gas-Surface Dynamics: N2 + Ru(0001).Quantum Monte Carlo Calculations on a Benchmark Molecule-Metal Surface Reaction: H2 + Cu(111).Vibrational Excitation of H2 Scattering from Cu(111): Effects of Surface Temperature and of Allowing Energy Exchange with the Surface.Application of van der Waals functionals to the calculation of dissociative adsorption of N2 on W(110) for static and dynamic systems.Methane dissociation on Pt(111): Searching for a specific reaction parameter density functional.N2 dissociation on W(110): An ab initio molecular dynamics study on the effect of phonons.Surface Reaction Barriometry: Methane Dissociation on Flat and Stepped Transition-Metal Surfaces.Anomalous Dependence of the Reactivity on the Presence of Steps: Dissociation of D2 on Cu(211).Dissociative chemisorption of methane on Ni(111) using a chemically accurate fifteen dimensional potential energy surface.Possible effect of static surface disorder on diffractive scattering of H2 from Ru(0001): Comparison between theory and experiment.Dynamics of H2 dissociation on the close-packed (111) surface of the noblest metal: H2 + Au(111).Test of the Transferability of the Specific Reaction Parameter Functional for H + Cu(111) to D + Ag(111)Analysis of Energy Dissipation Channels in a Benchmark System of Activated Dissociation: N on Ru(0001)Transferability of the Specific Reaction Parameter Density Functional for H2 + Pt(111) to H2 + Pt(211)Reactive and Nonreactive Scattering of HCl from Au(111): An Ab Initio Molecular Dynamics StudyCorrection to "Surface Reaction Barriometry: Methane Dissociation on Flat and Stepped Transition-Metal Surfaces"SBH10: A Benchmark Database of Barrier Heights on Transition Metal SurfacesAssessment of Two Problems of Specific Reaction Parameter Density Functional Theory: Sticking and Diffraction of H on Pt(111)Accurate Probabilities for Highly Activated Reaction of Polyatomic Molecules on Surfaces Using a High-Dimensional Neural Network Potential: CHD + Cu(111)Orbital-Dependent Electronic Friction Significantly Affects the Description of Reactive Scattering of N2 from Ru(0001).Modeling surface motion effects in N2 dissociation on W(110): Ab initio molecular dynamics calculations and generalized Langevin oscillator modelQuantum Dynamics of Dissociative Chemisorption of H2 on the Stepped Cu(211) SurfaceDissociation of CHD3 on Cu(111), Cu(211), and single atom alloys of Cu(111)Dynamical Study of the Dissociative Chemisorption of CHD3 on Pd(111)CHD3 dissociation on Pt(111): A comparison of the reaction dynamics based on the PBE functional and on a specific reaction parameter functionalHOD on Ni(111): Ab Initio molecular dynamics prediction of molecular beam experimentsAn AIMD study of dissociative chemisorption of methanol on Cu(111) with implications for formaldehyde formationMethane on a stepped surface: Dynamical insights on the dissociation of CHD3 on Pt(111) and Pt(211)Incident Angle Dependence of CHD3 Dissociation on the Stepped Pt(211) SurfaceSpecific Reaction Parameter Density Functional Based on the Meta-Generalized Gradient Approximation: Application to H2 + Cu(111) and H2 + Ag(111)Transferability of the SRP32-vdW specific reaction parameter functional to CHD3 dissociation on Pt(110)-(2 × 1)
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P50
description
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
Geert-Jan Kroes
@ast
Geert-Jan Kroes
@en
Geert-Jan Kroes
@es
Geert-Jan Kroes
@nl
Geert-Jan Kroes
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type
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Geert-Jan Kroes
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Geert-Jan Kroes
@en
Geert-Jan Kroes
@es
Geert-Jan Kroes
@nl
Geert-Jan Kroes
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prefLabel
Geert-Jan Kroes
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Geert-Jan Kroes
@en
Geert-Jan Kroes
@es
Geert-Jan Kroes
@nl
Geert-Jan Kroes
@sl
P106
P31
P496
0000-0002-4913-4689