Universiteit Leiden

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Geert-Jan Kroes

Professor of Theoretical chemistry

Prof.dr. G.J. Kroes
+31 71 527 4396

The goal of Geert-Jan Kroes is to achieve the ability to predict the outcome of chemical reactions of small molecules, like methane, with metal surfaces. This requires an accurate modeling of the molecule-metal surface interaction and of the reaction dynamics.

More information about Geert-Jan Kroes


My father studied chemical technology at the Technical University of Delft, so my interest for chemistry is in the genes! I became really interested in chemistry when it became clear to me that it is also possible to simulate chemical reactions, using computers. I am mainly interested in the dynamics of chemical reactions. How fast are chemical reactions? How are reactions influenced by the forces between the atoms? The topic I focus on concerns reactions of molecules at metal surfaces. My research goals are to improve the description of the interaction of molecules with metal surfaces, and to understand how the molecule's initial quantum state, the vibrations in the surface (surface phonons) and non-adiabatic effects like electron-hole pairs affect reactions of molecules at metal surfaces. I also perform research that is relevant to the production and storage of hydrogen, because I want to contribute to the scientific solutions that will enable the introduction of the hydrogen economy. Finally, I collaborate with Prof. Ewine van Dishoeck on reactions at and in ice surfaces that are relevant to astrochemistry.

Currriculum Vitae

Personal information

Nationality:   Dutch
Date of birth:   13 September 1961


1990   PhD, Physical Chemistry, University of Amsterdam, The Netherlands, 17 September 1990
Thesis title: ‘Vibrational and rotational energy transfer in collisions of glyoxal with H2, He, and Ar’
Advisor: Prof.Dr. R.P.H. Rettschnick
1987   MSc in Chemistry, Faculty of Chemistry, Utrecht University, The Netherlands

Current and previous research positions

2003 – now     Full Professor, Leiden Institute of Chemistry, Leiden University
1998 – 2003   Assistant Professor, Leiden Institute of Chemistry, Leiden University
1996 – 1998   KNAW Fellowship extension, Leiden University
1993 – 1996   KNAW Fellowship, Free University of Amsterdam, The Netherlands
1992 – 1993   Post-doctoral Researcher, Leiden University (Prof. E.F. van Dishoeck and Dr. M.C. van Hemert)
1990 – 1992   EEC Research Fellow, University of Cambridge, United Kingdom (Prof. D.C. Clary)

Grants, awards, recognitions since 2010

2015   Computer time grant: 25,77 million SBU on Cartesius (Dutch national supercomputer)
2014   Computer time grant: 25 million SBU on Cartesius (Dutch national supercomputer)
2014   Computer time grant: 15,89 million SBU on Cartesius (Dutch national supercomputer)
2013   ERC Advanced Research Grant (k€ 2,500)
2013   PRACE computer time grant: 25 million PNU on MARENOSTRUM supercomputer in Barcelona
2011   NRSC-C2 grant with M.T.M. Koper (k€ 220)
2011   NWO-CW TOP grant (k€ 780)
2010   NWO-EW Astrochemistry grant (k€ 134)

Contribution to teaching and supervision

  • One annual undergraduate course for BSc Molecular Science and Technology (Leiden/Delft): Theoretical Chemistry 1
  • Two biennial courses for MSc Chemistry at Leiden University: Dynamics of molecule-surface reactions, Quantum Reaction Dynamics

Supervision of 12 PhD students and 26 postdoctoral fellows (one Veni fellow, one Marie Curie fellow) since 1997. Current employment of recent PhD students and postdocs: I.M.N. Groot, tenure-track professor at Leiden University; J.C. Chen, Aalto University, Finland; C. Crespos, Maître de Conferences, Université de Bordeaux; F. Nattino, Leiden University; C. Arasa, Elsevier; M. Bonfanti, Goethe University, Frankfurt; C. Díaz, Ramon y Cahal fellow at Universidad Autónoma de Madrid; T. Frankcombe, Senior Lecturer at the University of New South Wales; F. Goumans, SCM (Software for Chemistry and Material), Amsterdam; A. Valdes de Luxan, associate professor at the Universidad Nacional de Colombia, sede Bogota; P. Thomas, Queens University, Canada.

Other responsibilities since 2010

ŸAdvisory editor to Chemical Physics Letters (since 2012).

  • ŸChair of Gordon Research Dynamics at Surfaces 2011, August 7-12 2011, Salve Regina University, Newport, RI, USA
  • ŸCo-chair and organiser of Lorentz workshop “Dynamical phenomena at Surfaces: The role of complexity", November 26-30, 2012, Lorentz Center, Leiden, The Netherlands
  • ŸChairman of the exam committee of the MSc curriculum Chemistry (Leiden), until 2015
  • ŸMember of the WGS (advisory committee on the use of Dutch supercomputers) since 2007
  • ŸMember of review panel for the Netherlands Organisation for Scientific Research (NWO)
  • ŸExternal member to PhD committees in Germany and Spain
  • ŸReviewer for Applied Surface Science, Astronomy and Astrophysics, Chemical Science, Chemical Physics, Chemical Physics Letters, Journal of Chemical Physics, Journal of Computational Physics, Journal of Physical Chemistry A-C, Journal of Physical Chemistry Letters, Nature Communications, Physical Chemistry Chemical Physics, Physical Review Letters, Physical Review B, Science, Surface and Interface Analysis, and Surface Science

Publication record including five recent representative publications

Ca. 190 papers with >6600 citations, H-index 42 (Web of Science)

Full publication record: Leiden University

  • ŸNattino F., Migliorini D., Kroes G.J., Dombrowski E., High E.A., Utz A.L., Chemically accurate simulation of a polyatomic molecule-metal surface reaction. Journal of Physical Chemistry Letters. 2016, 7, 2402-2406.
  • ŸKroes G.J., Towards a database of chemically accurate barrier heights for reactions of molecules with metal surfaces, Journal of Physical Chemistry Letters. 2015, 6, 4106-4114.
  • ŸBlanco-Rey M., Juaristi J.I., Diéz Muiño R., Busnengo H.F., Kroes G.J., Alducin M., Electronic Friction Dominates Hydrogen Hot Atom Relaxation on Pd(100). Physical Review Letters. 2014, 112, 103203.
  • ŸNattino F., Ueta H., Chadwick H., Reijzen M.E. van, Beck R.D., Jackson B., Hemert M.C. van, Kroes G.J., Ab Initio Molecular Dynamics Calculations versus Quantum-State Resolved Experiments on CHD3 + Pt(111): New Insights into a Prototypical Gas-Surface Reaction. Journal of Physical Chemistry Letters. 2014, 5, 1294-1299.
  • ŸNattino F., Díaz C., Jackson B., Kroes G.J., Effect of surface motion on the rotational quadrupole alignment parameter of D2 reacting on Cu(111). Physical Review Letters. 2012, 108, 236104.

Presentations including five presentations at international conferences since 2010

17 invited presentations at international conferences since 2010

  • ŸAb Initio Molecular Dynamics and MCTDH calculations on a polyatomic molecule-metal surface reaction: dissociative chemisorption of CHD3 on Ni(111), HDQD16 workshop (High-dimensional quantum dynamics 2016), August 31 - September 3, 2016, Rostock, Germany, invited talk
  • ŸChemically accurate simulation of a polyatomic molecule-metal surface reaction: dissociative adsorption of CHD3 on Ni(111), The International Society of Theoretical Chemical Physics 2016 Conference, July 17-22, 2016, Grand Forks, ND, USA, invited talk
  • ŸTowards a chemically accurate description of dissociative chemisorption of H2 on metal surfaces, 10th International Conference on Diffusion in Solids and Liquids (DSL 2014), June 23-27, 2014, Paris, France, invited talk
  • ŸDynamics of reactions on metal surfaces: How useful is specific reaction parameter DFT?, GRC Dynamics at Surfaces, August 11-16 2013, Salve Regina University, Newport, RI, USA, invited talk
  • ŸTowards a chemically accurate description of reactive molecule-surface scattering, Dynamics of Molecular Collisions 2013, July 7-12 2013, Granlibakken, CA, USA, invited talk

Professor of Theoretical chemistry

  • Wiskunde en Natuurwetenschappen
  • Leiden Institute of Chemistry
  • LIC/Theoretical Chemistry

Work address

Science Campus
Einsteinweg 55
2333 CC Leiden
Room number DM016



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