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Geert-Jan Kroes

Geert-Jan Kroes

D-Index & Metrics

Chemistry

D-Index
69
Citations
18211
World Ranking
6149
National Ranking
140

Overview

Geert-Jan Kroes is affiliated with Leiden University in the Netherlands and focuses primarily on research within the fields of Physics and Astronomy and Materials Science. Their scholarly work emphasizes advanced chemical physics studies, with significant contributions intersecting machine learning applications in materials science and various aspects of molecular and surface chemistry.

The scientist's research covers several subfields, including Atomic and Molecular Physics, and Optics, Materials Chemistry, Electrical and Electronic Engineering, Atmospheric Science, and Biomedical Engineering. This multidisciplinary approach supports a diverse portfolio of topics.

The main topics researched by Geert-Jan Kroes include:

  • Advanced Chemical Physics Studies
  • Machine Learning in Materials Science
  • Molecular Junctions and Nanostructures
  • Catalytic Processes in Materials Science
  • Spectroscopy and Quantum Chemical Studies
  • Surface Chemistry and Catalysis
  • Quantum, superfluid, helium dynamics

Key publication venues frequently featuring their contributions include:

  • The Journal of Physical Chemistry C
  • The Journal of Physical Chemistry Letters
  • Faraday Discussions
  • Physical Chemistry Chemical Physics
  • The Journal of Chemical Physics

Geert-Jan Kroes has collaborated extensively with a number of researchers, including:

  • Nick Gerrits (11 joint publications)
  • Egidius W. F. Smeets (8 joint publications)
  • A.D. Powell (5 joint publications)
  • Katharina Doblhoff-Dier (5 joint publications)
  • Théophile Tchakoua (4 joint publications)

Representative papers authored or co-authored by Geert-Jan Kroes are:

  • Computational approaches to dissociative chemisorption on metals: towards chemical accuracy, 2021, Physical Chemistry Chemical Physics
  • 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, 2020, The Journal of Physical Chemistry Letters
  • SBH17: Benchmark Database of Barrier Heights for Dissociative Chemisorption on Transition Metal Surfaces, 2022, Journal of Chemical Theory and Computation
  • Closing the Gap Between Experiment and Theory: Reactive Scattering of HCl from Au(111), 2020, The Journal of Physical Chemistry C
  • Quantum Monte Carlo calculations on dissociative chemisorption of H2 + Al(110): Minimum barrier heights and their comparison to DFT values, 2020, The Journal of Chemical Physics

Best Publications

  • Electrolysis of water on oxide surfaces

    Jan Rossmeisl;Z.-W. Qu;H. Zhu;G.-J. Kroes

  • Oxidation and Photo-Oxidation of Water on TiO2 Surface

    A. Valdes;Z.W. Qu;G.J. Kroes;Jan Rossmeisl

  • Comparison of methods for finding saddle points without knowledge of the final states

    R. A. Olsen;G. J. Kroes;Graeme Andrew Henkelman;A. Arnaldsson

  • Six-dimensional quantum dynamics of dissociative chemisorption of H2 on metal surfaces

    Geert-Jan Kroes

  • Chemically accurate simulation of a prototypical surface reaction: H2 dissociation on Cu(111).

    C. Díaz;E. Pijper;R. A. Olsen;H. F. Busnengo

  • Theoretical study of the electronic structure and stability of titanium dioxide clusters (TiO2)n with n = 1-9.

    Zheng-Wang Qu;Geert-Jan Kroes

  • Atomic and molecular hydrogen interacting with Pt(111).

    R. A. Olsen;G. J. Kroes;E. J. Baerends

  • Solar hydrogen production with semiconductor metal oxides: new directions in experiment and theory

    Álvaro Valdés;Álvaro Valdés;Jeremie Brillet;Michael Grätzel;Hildur Gudmundsdóttir

  • Predicting Catalysis: Understanding Ammonia Synthesis from First-Principles Calculations

    A Hellman;E.J. Baerends;M Biczysko;T Bligaard

  • Reactive and nonreactive scattering of H2 from a metal surface is electronically adiabatic

    Pablo Nieto;Pablo Nieto;Ernst Pijper;Ernst Pijper;Daniel Barredo;Daniel Barredo;Guillaume Laurent;Guillaume Laurent

  • Molecular surface structure of ice(0001): dynamical low-energy electron diffraction, total-energy calculations and molecular dynamics simulations

    N. Materer;N. Materer;U. Starke;U. Starke;A. Barbieri;M.A. Van Hove;M.A. Van Hove

  • Quantum theory of dissociative chemisorption on metal surfaces.

    Geert-Jan Kroes;Axel Gross;Evert-Jan Baerends;Matthias Scheffler

  • Molecular Surface Structure of a Low-Temperature Ice Ih(0001) Crystal.

    N. Materer;U. Starke;A. Barbieri;A M van Hove

  • Constructing accurate potential energy surfaces for a diatomic molecule interacting with a solid surface: H-2+Pt(111) and H-2+Cu(100)

    R. A. Olsen;H. F. Busnengo;A. Salin;M. F. Somers

  • Theoretical Study of Stable, Defect-Free (TiO2)n Nanoparticles with n = 10−16

    Zheng-wang Qu and;Geert-Jan Kroes

  • Sticking of hydrogen chloride and chlorine hydroxide to ice: a computational study

    Geert Jan Kroes;David C. Clary

  • Quantum and classical dynamics of reactive scattering of H2 from metal surfaces.

    Geert-Jan Kroes;Cristina Díaz

  • Six-dimensional quantum dynamics of dissociative chemisorption of (v=0, j=0) H2 on Cu(100).

    G.J. Kroes;E.J. Baerends;R.C. Mowrey

  • Reactive and diffractive scattering of H-2 from Pt(111) studied using a six-dimensional wave packet method

    E. Pijper;G. J. Kroes;R. A. Olsen;E. J. Baerends

  • An analytical six-dimensional potential energy surface for dissociation of molecular hydrogen on Cu(100)

    G. Wiesenekker;G. J. Kroes;E. J. Baerends

  • Surface melting of the (0001) face of TIP4P ice

    Unknown

Frequent Co-Authors

Evert Jan Baerends
Evert Jan Baerends Vrije Universiteit Amsterdam
E. F. van Dishoeck
E. F. van Dishoeck Leiden University
Jens K. Nørskov
Jens K. Nørskov Technical University of Denmark
Daniel J. Auerbach
Daniel J. Auerbach Max Planck Society
Aart W. Kleyn
Aart W. Kleyn Leiden University
Bret Jackson
Bret Jackson University of Massachusetts Amherst
Herma M. Cuppen
Herma M. Cuppen Radboud University
Hannes Jónsson
Hannes Jónsson University of Iceland
Jan Rossmeisl
Jan Rossmeisl University of Copenhagen
Alec M. Wodtke
Alec M. Wodtke Max Planck Society

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