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 dissociative chemisorption reactions of small molecules on transition metal surfaces. This requires an accurate modeling of the molecule-metal surface interaction and of the reaction dynamics, including energy dissipation.

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. In this context, I am interested in the dynamics of chemical reactions. How fast are chemical reactions? And how do the forces between the atoms influence specific reactions? The topic I focus on concerns reactions of molecules at metal surfaces. My passion and career goal is to eventually achieve a chemically accurate description of dissociative chemisorption on metal surfaces. I believe this has been accomplished for systems with (WF-EA) > 7 eV, where WF is the work function of the metal, and EA the electron affinity of the molecule. The next step is to now also accomplish this for systems with (WF-EA) > 7 eV.

These systems are prone to electron transfer, and therefore to electronically non-adiabatic effects like electron-hole pair excitation. Additionally, these systems are hard, if not impossible, to describe with the standard (GGA and meta-GGA) density functionals of DFT. It is my belief that, to make real progress with these systems, the specific reaction parameter approach to density functional theory (SRP-DFT) has to be put on a first principles basis. Furthermore, progress needs to be made with the accurate treatment of electronically non-adiabatic effects on molecule-metal surface reactions. My group is working along these two directions. 

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

2017   NWO-EW TOP grant (k€ 780)
2013   ERC Advanced Research Grant (k€ 2,500)
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 17 PhD students and 30 postdoctoral fellows at Leiden.

Examples of past and current employment of former post-docs:
Cedric Crespos worked on a Marie-Curie fellowship in my group and is now an Associate Professor at the University of Bordeaux.
Cristina Díaz worked on a EU Research Training Network position with me and is now an Associate Professor at the Universidad Complutense de Madrid.
Katharina Doblhoff-Dier worked with me on money from a previous ERC Advanced Grant and is now an Assistant Professor at Leiden University.
Suleyman Er, who worked in my group on a Young Energy Scientist Fellowship he obtained on the basis of his own research proposal, now works as a group leader at the NWO institute DIFFER in Eindhoven.
Terry Frankcombe is now an Associate Professor at the School of Science at the University of New South Wales at Canberra.
Jörg Meyer is now an Associate Professor in the theoretical chemistry group of Leiden University.
Alvaro Valdés de Luxan is now an Associate Professor at the Universidad Nacional de Colombia, in Medellín.
Loredane Valenzano (lvalenza@mtu.edu) is an Associate Professor at the Chemistry Department of Michigan Tech (USA).
Stefan Andersson is an Adjunct Professor at the University of Gothenburg (0.4 full-time equivalent (fte)) and a researcher for SINTEF, an independent research organization that performs contract R&D (0.6 fte).

Examples of past and current employment of former PhD students:
Mark Somers (PhD 2004) is now an Assistant Professor (0.5 fte) and ICT system manager (0.5 fte) in my group at Leiden University.
Irene Groot (PhD 2009) is now an associate professor (UHD) in an experimental surface science group of Leiden University.
Ali Marashdeh (PhD 2007) is now an Assistant Professor at Al-Balqa' Applied University in Jordan.
Krishna M.G. Prasanna (PhD 2010) is now an Assistant Professor at the Mar Baselios College of Engineering in Nalanchira, Trivandrum, Kerala, in India.
Nick Gerrits (PhD Cum Laude in 2021) now works as a post-doc on a NWO Rubicon fellowship at Antwerpen University. 

Other responsibilities since 2010

  • Editor of Surface Science Reports.
  • Advisory editor to Chemical Physics Letters (since 2012).
  • Chair of Gordon Research Dynamics at Surfaces 2011, August 7-12 2011, Salve Regina University, Newport, RI, USA.
  • Co-chair and organiser of Lorentz workshop “Dynamical phenomena at Surfaces: The role of complexity", November 26-30, 2012, Lorentz Center, Leiden, The Netherlands.
  • Member of the WeCo, a committee providing advice to the Board of the Science Faculty of Leiden University on academic practice, e.g. concerning research programs and policies (starting September 2021).
  • Chair of the exam committee of the MSc curriculum Chemistry (Leiden), until 2015.
  • Member of the NWO-EW advisory committee for "Fundamentals and Methods of Chemistry", starting October 2020. This is one of four advisory committees within the Chemistry domain, which gives advice to the board of the NWO Science domain, e.g. on proposals for new programs.
  • Member of the NWO-EW committee "Wetenschappelijk Gebruik Supercomputers" (WGS, advisory committee on the use of Dutch supercomputers) between 2007 and 2017, Chair of this committee between 2017 and 2018.
  • External member to PhD committees in Germany, France, and Spain.
  • Reviewer for e.g. 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, Surface and Interface Analysis, Science, and Surface Science.

Publication record including five recent representative publications

As of 1 December 2021, 227 papers with >11,100 citations, H-index 53 (Web of Science)

Full publication record: Leiden University, Google Scholar

  • Kroes, G. J. Computational approaches to dissociative chemisorption on metals: Towards chemical accuracy. Phys. Chem. Chem. Phys. 2021, 23, 8962-9048.
  • Gerrits, N.; Smeets, E. W. F.; Vuckovic, S.; Powell, A. D.; Doblhoff-Dier, K.; Kroes, G. J. DFT for molecule-metal surface reactions: When does the GGA get it right, and what to do if it doesn't. J. Phys. Chem. Lett. 2020, 11, 10552-10560.
  • Gerrits, N.; Shakouri, K.; Behler, J.; Kroes, G. J. Accurate probabilities for highly activated reaction of polyatomic molecules on surfaces using a high-dimensional neural network potential: CHD3 + Cu(111). J. Phys. Chem. Lett. 2019, 10, 1763-1768.
  • Migliorini, D.; Chadwick, H.; Nattino, F.; Gutiérrez-Gonzalez, A.; Dombrowski, E.; High, E. A.; Guo, H.; Utz, A. L.; Jackson, B.; Beck, R. D., et al. Surface reaction barriometry: methane dissociation on flat and stepped transition metal surfaces. J. Phys. Chem. Lett. 2017, 8, 4177-4182.
  • Doblhoff-Dier, K.; Meyer, J.; Hoggan, P. E.; Kroes, G. J. Quantum Monte Carlo calculations on a benchmark molecule-metal surface reaction: H2 + Cu(111). J.Chem.Theory Comput. 2017, 13, 3208-3219.

Presentations including five presentations at international conferences since 2010

Of 26 invited presentations at international conferences since 2010, highlighted are

  • "Towards chemically accuracy for molecule-metal surface reactions: highlights", MOLEC scientific highlights on-line workshop, August 25-26, 2020. The invited talk originally scheduled for the MOLEC 2020 conference to be held at Hamburg from August 23-38 was first cancelled due to the Corona crisis but then replaced by a talk in a workshop with "highlights talks".
  • "Towards a chemically accurate description of reactions of molecules with transition metal surfaces", XXVII Dynamics of molecular collisions conference, Big Sky, Montana, USA, July 7-12, 2019.
  • "Towards a chemically accurate description of reactions and molecules with transition metal surfaces", Spring 2017 American Chemical Society meeting San Francisco, CA, USA, April 2-6, 2017.
  • Chemically 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
  • Dynamics 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

Professor of Theoretical chemistry

  • Science
  • Leiden Institute of Chemistry
  • LIC/Energy & Sustainability

Work address

Gorlaeus Building
Einsteinweg 55
2333 CC Leiden
Room number CM4.28



  • No relevant ancillary activities
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