Geert-Jan Kroes
Professor of Theoretical chemistry
- Name
- Prof.dr. G.J. Kroes
- Telephone
- +31 71 527 4396
- g.j.kroes@chem.leidenuniv.nl
- ORCID iD
- 0000-0002-4913-4689
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
PhD candidates
News
Teaching
Former PhD candidates
Biography
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
Education
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
- Powell Andrew D. Gerrits Nick Tchakoua Theophile Somers Mark F. Busnengo Heriberto F. Meyer Jörg Kroes Geert-Jan Doblhoff-Dier Katharina (2024), Best-of-both-worlds predictive approach to dissociative chemisorption on metals, Journal of Physical Chemistry Letters 15(1): 307-315.
- Tchakoua T., Gerrits N., Smeets E.W.F. & Kroes G.J. (2023), SBH17: benchmark database of barrier heights for dissociative chemisorption on transition metal surfaces, Journal of Chemical Theory and Computation 19(1): 245-270.
- Tchakoua T., Powell A.D., Gerrits N., Somers M.F., Doblhoff-Dier K., Busnengo H.F. & Kroes G.J. (2023), Simulating highly activated sticking of H2 on Al(110): quantum versus quasi-classical dynamics, The Journal of Physical Chemistry Part C 127(11): 5395-5407.
- Kang K., Shakouri K., Kroes G.J., Kleyn A.W. & Meyer J. (2022), Three-dimensional Langevin dynamics of N atom scattering from N-covered Ag(1 1 1), Chemical Physics 560: 111557.
- Gerrits N., Geweke J.: Auerbach D., Beck R.D. & Kroes G.J. (2021), Highly efficient activation of HCl dissociation on Au(111) via rotational preexcitation, Journal of Physical Chemistry Letters 12(30): 7252-7260.
- Smeets E.W.F. & Kroes G.J. (2021), Performance of made simple meta-GGA functionals with rVV10 nonlocal correlation for H2 + Cu(111), D2 + Ag(111), H2 + Au(111), and D2 + Pt(111), The Journal of Physical Chemistry Part C 125(17): 8993-9010.
- Kroes G.J. (2021), Computational approaches to dissociative chemisorption on metals: towards chemical accuracy, Physical Chemistry Chemical Physics 23(15): 8962-9048.
- Smeets E.W.F. & Kroes G.J. (2021), Designing new SRP density functionals including non-local vdW-DF2 correlation for H2 + Cu(111) and their transferability to H2 + Ag(111), Au(111) and Pt(111), Physical Chemistry Chemical Physics 23(13): 7875-7901.
- Gerrits N., Geweke J., Smeets E.W.F., Voss J., Wodtke A. & Kroes G.J. (2020), Closing the Gap Between Experiment and Theory: Reactive Scattering of HCl from Au(111), The Journal of Physical Chemistry Part C 124(29): 15944-15960.
- Powell A.D., Kroes G.J. & Doblhoff-Dier K. (2020), Quantum Monte Carlo calculations on dissociative chemisorption of H-2 + Al(110): minimum barrier heights and their comparison to DFT values, The Journal of Chemical Physics 153(22): 224701.
- Gerrits N., Smeets E.W.F., Vuckovic S., Powell A.D., Doblhoff-Dier K. & Kroes G.J. (2020), 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, Journal of Physical Chemistry Letters 11(24): 10552–10560.
- Gerrits N. & Kroes G.J. (2019), An AIMD study of dissociative chemisorption of methanol on Cu(111) with implications for formaldehyde formation, The Journal of Chemical Physics 150(2): 024706.
- Spiering P., Shakouri K., Behler J., Kroes G.J. & Meyer J. (2019), Orbital-Dependent Electronic Friction Significantly Affects the Description of Reactive Scattering of N2 from Ru(0001), Journal of Physical Chemistry Letters 10: 2957-2962.
- Nour Ghassemi E., Smeets E.W.F., Somers M.F., Kroes G.J., Groot I.M.N., Juurlink LB.F. & Füchsel G. (2019), Transferability of the Specific Reaction Parameter Density Functional for H2 + Pt(111) to H2 + Pt(211), The Journal of Physical Chemistry Part C 123(5): 2973-2986.
- Gerrits N., Chadwick H.J. & Kroes G.J. (2019), Dynamical Study of the Dissociative Chemisorption of CHD3 on Pd(111), The Journal of Physical Chemistry Part C 123(39): 24013-24023.
- Smeets E.W.F., Füchsel G. & Kroes G.J. (2019), Quantum Dynamics of Dissociative Chemisorption of H-2 on the Stepped Cu(211) Surface, The Journal of Physical Chemistry Part C 123(37): 23049-23063.
- Tchakoua T., Smeets E.W.F., Somers M.F. & Kroes G.J. (2019), Toward a Specific Reaction Parameter Density Functional for H2 + Ni(111): Comparison of Theory with Molecular Beam Sticking Experiments, The Journal of Physical Chemistry Part C 123(33): 20420-20433.
- Smeets E.W.F., Voss J. & Kroes G.J. (2019), Specific Reaction Parameter Density Functional Based on the Meta-Generalized Gradient Approximation: Application to H-2 + Cu(111) and H-2 + Ag(111), The Journal of Physical Chemistry A 123(25): 5395-5406.
- Chadwick H., Gutiérrez-González A., Beck R.D. & Kroes G.-J. (2019), CHD3 Dissociation on the Kinked Pt(210) Surface: A Comparison of Experiment and Theory, The Journal of Physical Chemistry Part C 123(23): 14530-14539.
- Ghassemi E.N., Somers M.F. & Kroes G.J. (2019), Assessment of Two Problems of Specific Reaction Parameter Density Functional Theory: Sticking and Diffraction of H-2 on Pt(111), The Journal of Physical Chemistry Part C 123(16): 10406-10418.
- Gerrits N., Shakouri K., Behler J. & Kroes G.J. (2019), Accurate Probabilities for Highly Activated Reaction of Polyatomic Molecules on Surfaces Using a High-Dimensional Neural Network Potential: CHD3 + Cu(111), Journal of Physical Chemistry Letters 10(8): 1763-1768.
- Chadwick H.J., Gutiérrez-González A., Beck R.D. & Kroes G.-J. (2019), Transferability of the SRP32-vdW specific reaction parameter functional to CHD3 dissociation on Pt(110)-(2 x 1), The Journal of Chemical Physics 150(12): 124702.
- Migliorini D., Chadwick H.J., Nattino F., Gutierrez-Gonzalez A., Dombrowski E., High E.A., Guo H., Utz A.L., Jackson B., Beck R.D. & Kroes G.J. (2019), Surface Reaction Barriometry: Methane Dissociation on Flat and Stepped Transition-Metal Surfaces (Correction), Journal of Physical Chemistry Letters 10(3): 661-662.
- Füchsel G., Zhou X.Y., Jiang B., Juaristi J.I., Alducin M., Guo H. & Kroes G.J. (2019), Reactive and Nonreactive Scattering of HCl from Au(111): An Ab Initio Molecular Dynamics Study, The Journal of Physical Chemistry Part C 123(4): 2287-2299.
- Gerrits N. & Kroes G.J. (2019), Curious mechanism of the dissociative chemisorption of ammonia on Ru(0001), The Journal of Physical Chemistry Part C 123(46): 28291-28300.
- Füchsel G., Cao K., Süleyman E., Smeets E.W.F., Kleyn A.W., Juurlink L.B.F. & Kroes G.J. (2018), Anomalous Dependence of the Reactivity on the Presence of Steps: Dissociation of D2 on Cu(211), Journal of Physical Chemistry Letters 9(1): 170-175.
- Doblhoff-Dier K., Kroes G.J. & Libisch F. (2018), Density functional embedding for periodic and non-periodic diffusion Monte Carlo calculations, Physical Review B 98(8): 085138.
- Chadwick H.J., Migliorini D. & Kroes G.J. (2018), CHD3 Dissociation on Pt(111): A comparison of the reaction dynamics based on the PBE functional and on a specific reaction parameter functional, The Journal of Chemical Physics 149(4): 044701.
- Ghassemi E.N., Somers M.F. & Kroes G.J. (2018), Test of the transferability of the specific reaction parameter functional for H2 + Cu(111) to D2 + Ag(111), The Journal of Physical Chemistry Part C 122(40): 22939-22952.
- Chadwick H.J., Gutiérrez-González A., Migliorini D., Beck R.D. & Kroes G.J. (2018), Incident angle dependence of CHD3 dissociation on the stepped Pt(211) surface, The Journal of Physical Chemistry Part C 122(34): 19652-19660.
- Migliorini D., Chadwick H.J. & Kroes G.J. (2018), Methane on a stepped surface: Dynamical insights on the dissociation of CHD3 on Pt(111) and Pt(211), The Journal of Chemical Physics 149(9): 094701.
- Shakouri K., Behler J., Meyer J. & Kroes G.J. (2018), Analysis of energy dissipation channels in a benchmark system of activated dissociation: N2 on Ru(0001), The Journal of Physical Chemistry Part C 122(41): 23470-23480.
- Gerrits N., Migliorini D. & Kroes G.J. (2018), Dissociation of CHD3 on Cu(111) Cu(211) and single atom alloys of Cu(111), The Journal of Chemical Physics 149(22): 224701.
- Migliorini D., Nattino F., Tiwari A.K. & Kroes G.J. (2018), HOD on Ni(111): Ab Initio molecular dynamics prediction of molecular beam experiments, The Journal of Chemical Physics 149(24): 244706.
- Sharada S.M., Bligaard T., Luntz A.C., Kroes G.J. & Nørskov J.K. (2017), SBH10: A Benchmark Database of Barrier Heights on Transition Metal Surfaces, The Journal of Physical Chemistry Part C 217(36): 19807-19815.
- Godsi O., Corem G., Alkoby Y., Cantin T., Krems R.V., Somers M.F., Meyer J., Kroes G.J., Maniv T. & Alexandrowicz G. (2017), A general method for controlling and resolving rotational orientation of molecules in molecule-surface collisions, Nature Communications 8: 15357.
- Doblhoff-Dier K., Meyer J., Hoggan P.E. & Kroes G.J. (2017), Quantum Monte Carlo Calculations on a Benchmark Molecule - Metal Surface Reaction: H2 + Cu(111), Journal of Chemical Theory and Computation 13(7): 3208-3219.
- Shakouri K., Behler J., Meyer J. & Kroes G.J. (2017), Accurate Neural Network Description of Surface Phonons in Reactive Gas-Surface Dynamics: N2+ Ru (0001), Journal of Physical Chemistry Letters 8(10): 2131-2136.
- Kroes G.J., Juaristi J.I. & Alducin M. (2017), Vibrational excitation of H2 scattering from Cu(111): Effects of surface temperature and of allowing energy exchange with the surface, The Journal of Physical Chemistry Part C 121(25): 13617-13633.
- Nour-Ghassemi E., Wijzenbroek M., Somers M.F. & Kroes G.J. (2017), Chemically accurate simulation of dissociative chemisorption of D2 on Pt(111), Chemical Physics Letters 683: 329–335.
- Cueto M. del, Muzas A.S., Somers M.F., Kroes G.J., Díaz C. & Martín F. (2017), Exploring surface landscapes with molecules: rotationally induced diffraction of H2 on LiF(001) under fast grazing incidence conditions, Physical Chemistry Chemical Physics 19(25): 16317-16322.
- Migliorini D., Chadwick H.J., Nattino F., Gutiérrez-Gonzalez A., Dombrowski E., High E.A., Guo H., Utz A.L., Jackson B., Beck R.D. & Kroes G.J. (2017), Surface reaction barriometry: methane dissociation on flat and stepped transition metal surfaces, Journal of Physical Chemistry Letters 8: 4177-4182.
- Zhou X.Y., Nattino F., Zhang Y.L., Chen J., Kroes G.J., Guo H. & Jiang B. (2017), Dissociative chemisorption of methane on Ni(111) using a chemically accurate fifteen dimensional potential energy surface, Physical Chemistry Chemical Physics 19(45): 30540-30550.
- Muzas A.S., Cueto M. del, Gatti F., Somers M.F., Kroes G.J., Martín F. & Díaz C. (2017), H2/LiF(001) diffractive scattering under fast grazing incidence using a DFT-based potential energy surface, Physical Review B: Condensed Matter 96(20): 205432.
- Kroes G.J., Wijzenbroek M. & Manson J.R. (2017), Possible effect of static surface disorder on diffractive scattering of H2 from Ru(0001): Comparison between theory and experiment, The Journal of Chemical Physics 147(24): 244705.
- Nattino F., Migliorini D., Bonfanti M. & Kroes G.J. (2016), Methane Dissociation on Pt(111): Searching for a Specific Reaction Parameter Density Functional, The Journal of Chemical Physics 144(4): 044702.
- Doblhoff-Dier K., Meyer J., Hoggan P.E., Kroes G.J. & Wagner L.K. (2016), Diffusion Monte Carlo for accurate dissociation energies of 3d transition metal containing molecules, Journal of Chemical Theory and Computation 12(6): 2583-2597.
- Kroes G.J. & Diaz C. (2016), Quantum and classical dynamics of reactive scattering of H2 from metal surfaces, Chemical Society Reviews 2016(45): 3658-3700.
- Wijzenbroek M., Helstone D., Meyer J. & Kroes G.J. (2016), Dynamics of H2 dissociation on the close-packed (111) surface of the noblest metal: H2 + Au(111), The Journal of Chemical Physics 145(14): 144701.
- Füchsel G., Thomas P.S., Uyl J. den, Öztürk Y., Nattino F., Meyer H.D. & Kroes G.J. (2016), Rotational effects on the dissociation dynamics of CHD3 on Pt(111), Physical Chemistry Chemical Physics 18(31): 8174-8185.
- Migliorini D., Nattino F. & Kroes G.J. (2016), Application of van der Waals functionals to the calculation of dissociative adsorption of N2 on W(110) for static and dynamic systems, The Journal of Chemical Physics 144(8): 084702.
- Füchsel G., Del Cueto Cordones M., Diaz C. & Kroes G.J. (2016), Enigmatic HCl + Au(111) reaction: a puzzle for theory and experiment, The Journal of Physical Chemistry Part C 120(45): 25760-25779.
- Nattino F., Migliorini D., Kroes G.J., Dombrowski E., High E.A., Killelea D.R. & Utz A.L. (2016), Chemically accurate simulation of a polyatomic molecule-metal surface reaction, Journal of Physical Chemistry Letters 7(13): 2402-2406.
- Nattino F., Galparso O., Costanzo F., Diéz Muiño R., Alducin M. & Kroes G.J. (2016), Modeling surface motion effects in N2 dissociation on W(110): Ab Initio Molecular Dynamics Calculations and Generalized Langevin Oscillator Model, The Journal of Chemical Physics 144(24): 244708.
- Wijzenbroek M. & Kroes G.J. (2016), An ab initio molecular dynamics study of D2 dissociation on CO-precovered Ru(0001), Physical Chemistry Chemical Physics 18(31): 21190-21201.
- Nattino F., Costanzo F. & Kroes G.J. (2015), N2 dissociation on W(110): An ab initio molecular dynamics study on the effect of phonons, The Journal of Chemical Physics 142(10): 104702.
- Kroes G.J. (2015), Towards a database of chemically accurate barrier heights for reactions of molecules with metal surfaces, Journal of Physical Chemistry Letters 6(20): 4106-4114.
- Wijzenbroek M., Klein D.M., Smits B., Somers M.F. & Kroes G.J. (2015), Performance of a Non-Local Van der Waals Density Functional on the Dissociation of H2 on Metal Surfaces, The Journal of Physical Chemistry A 119(50): 12146–12158.
- Arasa C., Koning J., Kroes G.J., Walsh C. & Dishoeck E.F. van (2015), Photodesorption of H2O, HDO and D2O ice and its impact on fractionation, Astronomy and Astrophysics 575: A121.
- Costanzo Francesca, Van Hemert Marc C. & Kroes Geert-Jan (2014), Promoting Effect of Carbon Surfaces on H-2 Dissociation on Al-n Clusters by First Principles Calculations, 118(1): 513-522.
- Nattino F, Ueta H, Chadwick H, Van Reijzen ME, Beck RD, Jackson B, Van Hemert MC & Kroes G.J. (2014), 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 5: 1294-1299.
- Jackson B, Nattino F & Kroes G.J. (2014), Dissociative chemisorption of methane on metal surfaces: Tests of dynamical assumptions using quantum models and ab initio molecular dynamics, The Journal of Chemical Physics 141: 054102.
- Blanco-Rey M., Juaristi J.I., Diez Muino R., Busnengo H.F., Kroes G.J. & Alducin M. (2014), Electronic Friction Dominates Hydrogen Hot-Atom Relaxation on Pd(100), Physical Review Letters 112(10): 103203.
- Kroes G.J., Pavanello M., Blanco-Rey M., Alducin M. & Auerbach D.J. (2014), Ab initio molecular dynamics calculations on scattering of hyperthermal H atoms from Cu(111) and Au(111), The Journal of Chemical Physics 141: 054705.
- Nattino F., Genova M., Guijt M., Diaz C., Muzas A.S., Auerbach D.J. & Kroes G.J. (2014), Dissociation and recombination of D2 on Cu(111): Ab initio molecular dynamics calculations and improved analysis of desorption experiments, The Journal of Chemical Physics 141: 124705.
- Díaz C., Gross A., Jackson B. & Kroes G.J. (2014), Elementary Molecule-Surface Scattering Processes Relevant to Heterogeneous Catalysis: Insights from Quantum Dynamics Calculations. In: Gatti F. (Ed.), Molecular Quantum Dynamics: From Theory to Applications: Springer Berlin Heidelberg. 31-58.
- Wijzenbroek M. & Kroes G.J. (2014), The effect of the exchange-correlation functional on H-2 dissociation on Ru(0001), The Journal of Chemical Physics 2014(140): 084702.
- Pavanello Michele, Auerbach Daniel J., Wodtke Alec M., Blanco-Rey Maria, Alducin Maite & Kroes Geert-Jan (2013), Adiabatic Energy Loss in Hyperthermal H Atom Collisions with Cu and Au: A Basis for Testing the Importance of Nonadiabatic Energy Loss, Journal of Physical Chemistry Letters 4(21): 3735-3740.
- Sementa L., Wijzenbroek M., Van Kolck B.J., Somers M.F., Al-Halabi A., Busnengo H.F., Olsen R.A., Kroes G.J., Rutkowski M., Thewes C., Kleimeier N.F. & Zacharias H. (2013), Reactive scattering of H-2 from Cu(100): Comparison of dynamics calculations based on the specific reaction parameter approach to density functional theory with experiment, The Journal of Chemical Physics 138(4): 044708.
- Bonfanti M., Somers M.F., Diaz Cristina, Busnengo H.F. & Kroes G.J. (2013), 7D Quantum Dynamics of H-2 Scattering from Cu(111): The Accuracy of the Phonon Sudden Approximation, Zeitschrift für Physikalische Chemie 227: 1397-1420.
- Janke Svenja M., Pavanello Michele, Kroes Geert-Jan, Auerbach Daniel, Wodtke Alec M. & Kandratsenka Alexander (2013), Toward Detection of Electron-Hole Pair Excitation in H-atom Collisions with Au(111): Adiabatic Molecular Dynamics with a Semi-Empirical Full-Dimensional Potential Energy Surface, Zeitschrift für Physikalische Chemie 227: 1467-1490.
- Arasa C., Hemert M.C. van, Dishoeck E.F. van & Kroes GJ. (2013), Molecular Dynamics Simulations of CO2 Formation in Interstellar Ices, The Journal of Physical Chemistry A 117(32): 7064-7074.
- Marashdeh Ali, Versluis Jan-Willem I., Valdes Alvaro, Olsen Roar A., Lovvik Ole Martin & Kroes Geert-Jan (2013), Effect of Transition Metal Dopants on Initial Mass Transport in the Dehydrogenation of NaAIH(4): Density Functional Theory Study, 117(1): 3-14.
- Marashdeh Ali, Casolo Simone, Sementa Luca, Zacharias Helmut & Kroes Geert-Jan (2013), Surface Temperature Effects on Dissociative Chemisorption of H-2 on Cu(100), 117(17): 8851-8863.
- Koning J., Arasa C. & Kroes G.J. (2013), Isotope effects on the photodesorption processes of X2O (X = H, D) and HOD ice, The Journal of Chemical Physics 138(10): 104701.
- Mondal A., Wijzenbroek M., Bonfanti M., Díaz C. & Kroes G.J. (2013), Thermal Lattice Expansion Effect on Reactive Scattering of H2 from Cu(111) at Ts = 925, 117: 8770-8781.
- Boereboom J.M., Wijzenbroek M., Somers M.F. & Kroes G.J. (2013), Towards a specific reaction parameter density functional for reactive scattering of H2 from Pd(111), The Journal of Chemical Physics 139: 244707.
- Diaz C., Martin F., Kroes G.J., Minniti M., Farias D. & Miranda R. (2012), H-2 Diffraction from a Strained Pseudomorphic Monolayer of Cu Deposited on Ru(0001), 116: 13671-13678.
- Kroes G.J. (2012), Towards chemically accurate simulation of molecule-surface reactions, Physical Chemistry Chemical Physics 14(43): 14966-14981.
- Chen J.C., Ramos M., Arasa C., Juanes-Marcos J.C., Somers M.F., Martinez A.E., Diaz C., Olsen R.A. & Kroes G.J. (2012), Dynamics of H-2 dissociation on the 1/2 ML c(2 x 2)-Ti/Al(100) surface, Physical Chemistry Chemical Physics 14(9): 3234-3247.
- Muzas A.S., Juaristi J.I., Alducin M., Muino R.D., Kroes G.J. & Diaz C. (2012), Vibrational deexcitation and rotational excitation of H-2 and D-2 scattered from Cu(111): Adiabatic versus non-adiabatic dynamics, The Journal of Chemical Physics 137(6): 064707.
- Nattino F., Diaz C., Jackson B. & Kroes G.J. (2012), Effect of Surface Motion on the Rotational Quadrupole Alignment Parameter of D-2 Reacting on Cu(111), Physical Review Letters 108(23): 236104.
- Thomas P.S., Somers M.F., Hoekstra A.W. & Kroes G.J. (2012), Chebyshev high-dimensional model representation (Chebyshev-HDMR) potentials: application to reactive scattering of H-2 from Pt(111) and Cu(111) surfaces, Physical Chemistry Chemical Physics 14(24): 8628-8643.
- Valdes A. & Kroes G.J. (2012), Theoretical Investigation of Two H-2 Molecules Inside the Cages of the Structure H Clathrate Hydrate, The Journal of Physical Chemistry Part C 116(41): 21664-21672.
- Valdes A., Brillet J., Gratzel M., Gudmundsdottir H., Hansen H.A., Jonsson H., Klupfel P., Kroes G.J., Le Formal F., Man I.C., Martins R.S., Norskov J.K., Rossmeisl J., Sivula K., Vojvodic A. & Zach M. (2012), Solar hydrogen production with semiconductor metal oxides: new directions in experiment and theory, Physical Chemistry Chemical Physics 14(1): 49-70.
- Bonfanti M., Diaz C., Somers M.F. & Kroes G.J. (2011), Hydrogen dissociation on Cu(111): the influence of lattice motion. Part I, Physical Chemistry Chemical Physics 13(10): 4552.
- Arasa C., Andersson S., Cuppen H.M., Van Dishoeck E.F. & Kroes G.J. (2011), Molecular dynamics simulations of D(2)O ice photodesorption, The Journal of Chemical Physics 134(16): 164503.
- Valdes A. & Kroes G.J. (2011), Translation-rotation energy levels of one H(2) molecule inside the small, medium and large cages of the structure H clathrate hydrate, Physical Chemistry Chemical Physics 13(7): 2935-2944.
- Chen J.C., Juanes-Marcos J.C., Woittequand S., Somers M.F., Diaz C., Olsen R.A. & Kroes G.J. (2011), Six-dimensional quasiclassical and quantum dynamics of H(2) dissociation on the c(2 x 2)-Ti/Al(100) surface, The Journal of Chemical Physics 134(11): 114708.
- Churchard A.J., Banach E., Borgschulte A., Caputo R., Chen J.C., Clary D.C., Fijalkowski K.J., Geerlings H., Genova R.V., Grochala W., Jaron T., Juanes-Marcos J.C., Kasemo B., Kroes G.J., Ljubic I., Naujoks N., Norskov J.K., Olsen R.A., Pendolino F., Remhof A., Romanszki L., Tekin A., Vegge T., Zach M. & Zuttel A. (2011), A multifaceted approach to hydrogen storage, Physical Chemistry Chemical Physics 13(38): 16955-16972.
- Frankcombe T.J. & Kroes G.J. (2011), A new method for screening potential sII and sH hydrogen clathrate hydrate promoters with model potentials, Physical Chemistry Chemical Physics 13(29): 13410-13420.
- Kroes G.J. (2011), Achieving Chemical Accuracy for Molecule-Surface Reactions, Abstracts of Papers of the American Chemical Society 241: .
- Nieto P., Farias D., Miranda R., Luppi M., Baerends E.J., Somers M.F., Van der Niet M.J.T.C., Olsen R.A. & Kroes G.J. (2011), Diffractive and reactive scattering of H(2) from Ru(0001): experimental and theoretical study, Physical Chemistry Chemical Physics 13(18): 8583-8597.
- Pino I., Kroes G.J. & Van Hemert M.C. (2010), Hydrogen dissociation on small aluminum clusters, The Journal of Chemical Physics 133(18): 184304.
- Diaz C., Olsen R.A., Auerbach D.J. & Kroes G.J. (2010), Six-dimensional dynamics study of reactive and non reactive scattering of H-2 from Cu(111) using a chemically accurate potential energy surface, Physical Chemistry Chemical Physics 12(24): 6499-6519.
- Groot I.M.N., Juanes-Marcos J.C., Diaz C., Somers M.F., Olsen R.A. & Kroes G.J. (2010), Dynamics of dissociative adsorption of hydrogen on a CO-precovered Ru(0001) surface: a comparison of theoretical and experimental results, Physical Chemistry Chemical Physics 12(6): 1331-1340.
- Diaz C., Olsen R.A., Busnengo H.F. & Kroes G.J. (2010), Dynamics on Six-Dimensional Potential Energy Surfaces for H-2/Cu(111): Corrugation Reducing Procedure versus Modified Shepard Interpolation Method and PW91 versus RPBE, The Journal of Physical Chemistry Part C 114(25): 11192-11201.
- Groot I.M.N., Juanes-Marcos J.C., Olsen R.A. & Kroes G.J. (2010), A theoretical study of H-2 dissociation on (root 3x root 3)R30 degrees CO/Ru(0001), The Journal of Chemical Physics 132(14): 144704.
- Krishnamohan G.P., Olsen R.A., Kroes G.J., Gatti F. & Woittequand S. (2010), Quantum dynamics of dissociative chemisorption of CH4 on Ni(111): Influence of the bending vibration, The Journal of Chemical Physics 133(14): 144308.
- Kroes G.J., Diaz C., Pijper E., Olsen R.A. & Auerbach D.J. (2010), Apparent failure of the Born-Oppenheimer static surface model for vibrational excitation of molecular hydrogen on copper, Proceedings of the National Academy of Sciences 107(49): 20881-20886.
- Prasanna K.G., Olsen R.A., Valdes A. & Kroes G.J. (2010), Towards an understanding of the vibrational mode specificity for dissociative chemisorption of CH4 on Ni(111): a 15 dimensional study, Physical Chemistry Chemical Physics 12(27): 7654-7661.
- Valdes A. & Kroes G.J. (2010), Cluster Study of the Photo-Oxidation of Water on Rutile Titanium Dioxide (TiO2), The Journal of Physical Chemistry Part C 114(3): 1701-1708.
- Arasa C., Andersson S., Cuppen H.M., Van Dishoeck E.F. & Kroes G.J. (2010), Molecular dynamics simulations of the ice temperature dependence of water ice photodesorption, The Journal of Chemical Physics 132(18): 184510.
- Avila G. & Hemert M.C. van (2008), The photoassociation of the water dimer in the à band: A twelve dimensional quasiclassical study, The Journal of Chemical Physics 128(144313): .
- Marashdeh A., Olsen R.A., Lovvik O.M. & Kroes G.J. (2008), Density functional theory study of the TiH2 interaction with a NaAlH4 cluster, 112: 15759-15764.
- Kroes G.J. (2008), Frontiers in surface scattering simulations, Science 321: 794-797.
- Valdes A.M., Qu Z.W., Kroes G.J., Rossmeisl J. & Norskov J.K. (2008), Oxidation and photo-oxidation of water on TiO2 surface, 112: 9872-9879.
- Diaz C., Perrier A. & Kroes G.J. (2007), Associative desorption of N-2 from Ru(0001): A computational study, Chemical Physics Letters 434(4-6): 231-236.
- Kroes G.J., Pijper E. & Salin A. (2007), Dissociative chemisorption of H2 on the Cu(110) surface: a quantum and quasi-classical, 127: .
- Qu Z.W. & Kroes G.J. (2007), Theoretical study of stable, defect-free TiO2n nanoparticles with n=10-16, 111(45): 16808-16817.
- Rossmeisl J., Qu Z.W., Zhu H., Kroes G.J. & Norskov J.K. (2007), Electrolysis of water on oxide surfaces, Journal of Electroanalytical Chemistry 607(1-2): 83-89.
- Kroes G.J. & Meyer H.D. (2007), Using n-mode potentials for reactive scattering: Application to the 6D H-2+Pt111 problem, Chemical Physics Letters 440(4-6): 334-340.
- Frankcombe T.J. & Kroes G.J. (2007), Molecular dynamics simulations of Type-sII hydrogen clathrate hydrate close to equilibrium conditions, 111(35): 13044-13052.
- Qu Z.W. & Kroes G.J. (2006), Theoretical study of the electronic structure and stability of titanium dioxide clusters (TiO2)(n) with n=1-9, Journal of Physical Chemistry B 110(18): 8998-9007.
- Valero R., Kroes G.J., Ekinci Y. & Toennies J.P. (2006), Rotational transitions and diffraction in D-2 scattering from the LiF(001) surface: Theory and experiment, The Journal of Chemical Physics 124(23): .
- Crespos C.C., Meyer H.D., Mowrey R.C. & Kroes G.J. (2006), Multiconfiguration time-dependent Hartree method applied to molecular dissociation on surfaces: H-2+Pt(111), The Journal of Chemical Physics 124(7): .
- Nieto P., Pijper E., Barredo D., Laurent G., Olsen R.A., Baerends E.J., Kroes G.J. & Farias D. (2006), Reactive and nonreactive scattering of H-2 from a metal surface is electronically adiabatic, Science 312(5770): 86-89.
- Diaz C., Vincent J.K., Krishnamohan G.P., Olsen R.A., Kroes G.J., Honkala K. & Norskov J.K. (2006), Reactive and nonreactive scattering of N-2 from Ru(0001): A six-dimensional adiabatic study, The Journal of Chemical Physics 125(11): .
- Al-Halabi A., Sanfelix P.C., Holloway S., Kroes G.J. & Darling G.R. (2006), Protons colliding with ice: Bouncing, sticking, splashing, Surface Science 600(18): 4247-4250.
- Qu Z.W. & Kroes G.J. (2006), Theoretical study of adsorption of O(P-3) and H2O on the rutile TiO2(110) surface, Journal of Physical Chemistry B 110(46): 23306-23314.
- Frankcombe T.J. & Kroes G.J. (2006), Quasiharmonic approximation applied to LiBH4 and its decomposition products, PHYSICAL REVIEW B 73(17): .
- Hellman A., Baerends E.J., Biczysko M., Bligaard T., Christensen C.H., Clary D.C., Dahl S., Harrevelt R. van, Honkala K., Jonsson H., Kroes G.J., Luppi M., Manthe U., Norskov J.K., Olsen R.A., Rossmeisl J., Skulason E., Tautermann C.S., Varandas A.J.C. & Vincent J.K. (2006), Predicting catalysis: Understanding ammonia synthesis from first-principles calculations, Journal of Physical Chemistry B 110(36): 17719-17735.
- Andersson S.J.S., Al-Halabi A., Kroes G.J. & Dishoeck E.F. van (2006), Molecular-dynamics study of photodissociation of water in crystalline and amorphous ices, The Journal of Chemical Physics 124(6): .
- Kroes G.J. & Andersson S.J.S. (2006), ?. In: , Astrochemistry: Recent successes and current challenges. Cambridge: Cambridge University Press. 427-442.
- Riviere P., Somers M.F., Kroes G.J. & Martin F. (2006), Quantum dynamical study of the H-2 and D-2 dissociative adsorption and diffraction from the NiAl (110) alloy surface, PHYSICAL REVIEW B 73(20): .
- Diaz C., Vincent J.K., Krishnamohan G.P., Kroes G.J., Honkala K. & Norskov J.K. (2006), Multidimensional effects on dissociation of N-2 on Ru(0001), Physical Review Letters 96(9): 096102.
- Marashdeh A., Olsen R.A., Lovvik O.M. & Kroes G.J. (2006), A density functional theory study of Ti-doped NaAlH4 clusters, Chemical Physics Letters 426(1-3): 180-186.
- Frankcombe T.J. & Kroes G.J. (2006), The H-D isotope effect in the stability of lithium alanate, Chemical Physics Letters 423(1-3): 102-105.
- Valero R. & Kroes G.J. (2006), Identifying spectator bonds in modeling reactions: OH+CO -> H+CO2, Chemical Physics Letters 417(1-3): 43-47.
- Diaz C., Busnengo H.F., Riviere P., Farias D., Nieto P., Somers M.F., Kroes G.J., Salin A. & Martin F. (2005), A classical dynamics method for H-2 diffraction from metal surfaces, The Journal of Chemical Physics 122(15): 154706.
- Frankcombe T.J., Kroes G.J., Choly N.I. & Kaxiras E. (2005), Orbital-free density functional theory applied to NaAlH4, Journal of Physical Chemistry B 109(34): 16554-16562.
- Frankcombe T.J., Kroes G.J. & Zuttel A. (2005), Theoretical calculation of the energy of formation of LiBH4, Chemical Physics Letters 405(1-3): 73-78.
- Andersson S.J.S., Kroes G.J. & Dishoeck E.F. van (2005), Photodissociation of water in crystalline ice: A molecular dynamics study, Chemical Physics Letters 408(4-6): 415-421.
- Sanfelix P.C., Al-Halabi A., Darling G.R., Holloway S. & Kroes G.J. (2005), Protons colliding with crystalline ice: Proton reflection and collision induced water desorption at low incidence energies, Journal of the American Chemical Society 127(11): 3944-3951.
- Nave S., Lemoine D., Somers M.F., Kingma S.M. & Kroes G.J. (2005), Six-dimensional quantum dynamics of (v=0,j=0)D-2 and of (v=1,j=0)H-2 scattering from Cu(111), The Journal of Chemical Physics 122(21): .
- Vincent J.K., Olsen R.A., Kroes G.J., Luppi M. & Baerends E.J. (2005), Publisher's Note: Six-dimensional quantum dynamics of dissociative chemisorption of H-2 on Ru(0001) (vol 122, art no 044701, 2005), The Journal of Chemical Physics 123(6): .
- Valenzano L., Hemert M.C. van & Kroes G.J. (2005), Photodissociation of the water dimer: Three-dimensional quantum dynamics studies on diabatic potential-energy surfaces, The Journal of Chemical Physics 123(3): .
- Vincent J.K., Olsen R.A., Kroes G.J., Luppi M. & Baerends E.J. (2005), Six-dimensional quantum dynamics of dissociative chemisorption of H-2 on Ru(0001), The Journal of Chemical Physics 122(4): .
- Nave S., Lemoine D., Somers M.F., Kingma S.M. & Kroes G.J. (2005), Publisher's Note: "Six-dimensional quantum dynamics of (v=0, j=0)D-2 and of (v=1, j=0)H-2 scattering from Cu(111)" (vol 122, pg 214709, 2005), The Journal of Chemical Physics 123(7): .
- Kroes G.J. & Somers M.F. (2005), Six-dimensional dynamics of dissociative chemisorption of H-2 on metal surfaces, Journal of Theoretical & Computational Chemistry 4(2): 493-581.
- Diaz C., Somers M.F., Kroes G.J., Busnengo H.F., Salin A. & Martin F. (2005), Quantum and classical dynamics of H-2 scattering from Pd(111) at off-normal incidence, Physical Review B: Condensed Matter 72(3): .
- Al-Halabi A., Fraser H.J., Kroes G.J. & Dishoeck E.F. van (2004), Adsorption of CO on amorphous water-ice surfaces, Astronomy & Astrophysics 422: 777-791.
- Al-Halabi A., Dishoeck E.F. van & Kroes G.J. (2004), Sticking of CO to crystalline and amorphous ice surfaces, The Journal of Chemical Physics 120(7): 3358-3367.
- Crespos C.C., Collins M.A., Pijper E. & Kroes G.J. (2003), Multi-dimensional potential energy surface determination by modified Shepard interpolation for a molecule-surface reaction: H-2+Pt(111), Chemical Physics Letters 376: 566-575.
- Kingma S.M., Somers M.F., Pijper E., Kroes G.J., Olsen R.A. & Baerends E.J. (2003), Diffractive and reactive scattering of (v=0, j=0) HD from Pt(111): Six-dimensional quantum dynamics compared with experiment, The Journal of Chemical Physics 118: 4190-4197.
- Busnengo H.F., Pijper E., Kroes G.J. & Salin A. (2003), Rotational effects in dissociation of H-2 on Pd(111): Quantum and classical study, The Journal of Chemical Physics 119: 12553-12562.
- Al-Halabi A., Kleyn A.W., Dishoeck E.F. van, Hemert M. van & Kroes G.J. (2003), Sticking of hyperthermal CO to the (0001) face of crystalline ice, 107: 10615-10624.
- Gardner D.O., Al-Halabi A. & Kroes G.J. (2003), Predictions on the effect of initial molecular orientation and rotation on penetration of the (001) face of hexagonal ice by HC1, Chemical Physics Letters 376: 581-587.
- Kingma S.M., Somers M.F., Pijper E., Kroes G.J., Olsen R.A. & Baerends E.J. (2003), Diffractive and reactive scattering of (v=0, j=0)HD from Pt(111): six-dimensional quantum dynamics compared with experiment, The Journal of Chemical Physics 118(9): 4190-4197.
- Somers M.F., McCormack D.A., Kroes G.J., Olsen R.A., Baerends E.J. & Mowrey R.C. (2002), Signatures of site-specific reaction of H2 on Cu(100), The Journal of Chemical Physics 117: 6673-6687.
- Al-Halabi A., Kleyn A., Dishoeck E.F. van & Kroes G.J. (2002), Sticking of H atoms on ices: dependence on incidence angle, Journal of Physical Chemistry B 106: 6515-6522.
- Al-Halabi A., Kleyn A.W., Dishoeck E.F. van & Kroes G.J. (2002), Sticking of hydrogen atoms to crystalline ice surfaces: dependence on incidence energy and surface temeprature, Journal of Physical Chemistry B 106: 6515-6522.
- Clary D.C. & Kroes G.J. (2002), Chemical reactions. In: Sabatier P. & Pike E.R. (Eds.), Scattering, vol 2. London: Academic press.
- McCormack D.A. & Kroes G.J. (2002), Converged five-dimensional quantum calculations for OH + CO --> H + CO2, The Journal of Chemical Physics 116: 4184-4194.
- Pijper E., Kroes G.J., Olsen R.A. & Baerends E.J. (2002), Reactive and diffractive scattering of H2 from Pt(111) using a six-dimensional wave packet method, The Journal of Chemical Physics 117: 5885-5898.
- McCormack D.A. & Kroes G.J. (2002), Fully quantal initial state-selected reaction probabilities (J=0) for the reaction OH(v=0,j=0) + CO (v=0,j=0) --> CO2 + H, Chemical Physics Letters 352: 281-287.
- Bonn M., Kleyn A.W. & Kroes G.J. (2002), Real time chemical dynamics at surfaces, Surface Science 500: 475-499.
- Olsen R.A., Busnengo H.F., Salin A., Somers M.F., Kroes G.J. & Baerends E.J. (2002), Constructing accurate potential energy surfaces for a diatomic molecule interacting with a solid surface: H2 + Pt(111) and H2 + Cu(100), The Journal of Chemical Physics 116: 3841.
- Busnengo H.F., Pijper E., Somers M.F., Kroes G.J., Salin A., Lemoine D. & Dong W. (2002), Six-dimensional quantum and classical dynamics study of H2 (v=0,j=0) scattering from Pd(111), Chemical Physics Letters 356: 515-522.
- Kroes G.J., Gross A., Baerends E.J., Scheffler M. & McCormack D.A. (2002), Quantum theory of dissociative chemisorption on metal surfaces, Accounts of Chemical Research 35: 193-200.
- Pijper E., Kroes G.J., Olsen R.A. & Baerends E.J. (2002), Dissociative and diffractive scattering of H2 from Pt(111): a four-dimensional quantum dynamics study, The Journal of Chemical Physics 116: 9435-9448.
- Somers M.F., Kingma S.M., Pijper E., Kroes G.J. & Lemoine D. (2002), Six-dimensional quantum dynamics of scattering of (v=0,j=0) H2 from Cu(111); test of two LEPS potential energy surfaces, Chemical Physics Letters 360: 390-399.
- Valero Montero R. & Kroes G.J. (2002), Theoretical rate constants for the OH + CO -> H + CO2 reaction using VTST an analytical potential energy surfaces, The Journal of Chemical Physics 117: 8736-8744.
- Al-Halabi A., Kleyn A.W. & Kroes G.J. (2001), Sticking of HCl to ice at hyperthermal energies: dependence on incidence energy, incidence angle and surface temperature, The Journal of Chemical Physics 115: 482-491.
- Pijper E., Somers M.F., Kroes G.J., Baerends E.J., Olsen R.A., Busnengo H.F., Salin A. & Lemoine D. (2001), Six-dimensional quantum dynamics of scattering of (v=0, j=0) H2 from Pt(111): comparison to experiment and to classical dynamics results, Chemical Physics Letters 347: 277-284.
- Watts E., Sitz G.O., McCormack D.A., Kroes G.J., Olsen R.A., Groeneveld J.A., Stralen J.N.P. van, Baerends E.J. & Mowrey R.C. (2001), Rovibrationally inelastic scattering of (v=1,j=1) H2 from Cu(100): experiment and theory, The Journal of Chemical Physics 114: 495-503.
- Mowrey R.C., McCormack D.A., Kroes G.J. & Baerends E.J. (2001), Vibrational de-excitation of v=1 H2 during collisions with a Cu(100) surface, The Journal of Chemical Physics 114: 7581-7592.
- Pijper E., Kroes G.J., Olsen R.A. & Baerends E.J. (2000), The Effect of Corrugation on the Quantum Dynamics of Dissociative and Diffractive Scattering of H2 from Pt(111), The Journal of Chemical Physics 113: 8300.
- McCormack D.A., Kroes G.J., Olsen R.A., Groeneveld J.A., Stralen J.N.P. van, Baerends E.J. & Mowrey R.C. (2000), Molecular Knife Throwing: Aiming for Dissociation at Specific Surface Sites Through State-Selection, Chemical Physics Letters 328: 317.
- McCormack D.A., Kroes G.J., Olsen R.A., Groeneveld J.A., Stralen J.N.P. van, Baerends E.J. & Mowrey R.C. (2000), Quantum Dynamics of the Dissociation of H2 on Cu(100): Dependence of the Site-Reactivity on Initial Rovibrational State, Faraday Discussions 117: 109.
- McCormack D.A., Kroes G.J., Olsen R.A., Baerends E.J. & Mowrey R.C. (1999), Rotational Effects in Six-Dimensional Quantum Dynamics for Reaction of H2 on Cu(100), The Journal of Chemical Physics 110: 7008-7020.
- McCormack D.A., Kroes G.J., Olsen R.A., Baerends E.J. & Mowrey R.C. (1999), Rotational Effects on Vibrational Excitation of H2 on Cu(100), Physical Review Letters 82(7): 1410-1413.
- Kroes G.J. (1999), Six-Dimensional Quantum Dynamics of Dissociative Chemisorption of H2 on Metal Surfaces, Progress in Surface Science 60: 1-88.
- Olsen R.A., Kroes G.J. & Baerends E.J. (1999), Atomic and Molecular Hydrogen Interacting with Pt(111), The Journal of Chemical Physics 111: 11155-11163.
- McCormack D.A. & Kroes G.J. (1999), A Classical Study of Rotational Effects in Dissociation of H2 on Cu(100), Physical Chemistry Chemical Physics 1: 1359-1374.
- Kroes G.J. (1999), Surface Melting of Ice and Sticking of HCl to Ice, Comments on Atomic Molecular Physics 34: 259-271.
- Kleyn A.W., Al-Halabi A. & Kroes G.J. (1999), New Predictions on the Sticking of HCl to Ice at Hyperthermal Energies, Chemical Physics Letters 307: 505-510.
- Kroes G.J. (1999), Quantum Dynamics of H2 - Surface Scattering: H2 + LiF(001) and H2 + Cu(100), Journal Physical Chemistry B 103: 9397-9414.
- McCormack D.A., Kroes G.J., Baerends E.J. & Mowrey R.C. (1998), Six-dimensional Quantum Dynamics of Dissociation of Rotationally Excited H-2 on Cu(100), Journal of the Chemical Society Faraday Discussions 110: 267-285.
- Mowrey R.C., Kroes G.J. & Baerends E.J. (1998), Dissociative Adsorption of H2 on Cu(100): Fixed-Site Calculations for Impact at Hollow and Top Sites, The Journal of Chemical Physics 108: 6906-6915.
- McCormack D.A., Kroes G.J. & Neuhauser D. (1998), Resonance affected scattering: Comparison of Two Hybrid Methods Involving Filter-Diagonalization and the Lanczos Method, The Journal of Chemical Physics 109: 5177-5186.
- Bertino M.F., Glebov A.L., Toennies J.P., Traeger F., Pijper E., Kroes G.J. & Mowrey R.C. (1998), Observation of Large Differences in the Diffraction of Normal- and Para-H2 from LiF(001), Physical Review Letters 81(25): 5608-5611.
- McCormack D.A. & Kroes G.J. (1998), Accuracy of Trajectory Methods for Activated Adsorption of H2 on Cu(100), Chemical Physics Letters 296: 515-520.
- Olsen R.A., Kroes G.J. & Baerends E.J. (1998), The Influence of Molecular Rotation on the Direct Subsurface Adsorption of H2 on Pd(111), The Journal of Chemical Physics 109: 2450-2459.
- Pijper E. & Kroes G.J. (1998), New Predictions on Magnetic Rotational Transitions in Scattering of H2 by LiF(001), Physical Review Letters 80(3): 488-491.
- Olsen R.A., Kroes G.J., Lovvik O.M. & Baerends E.J. (1997), The influence of surface motion on the direct subsurface absorption of H-2 on Pd(111), The Journal of Chemical Physics 107(24): 10652-10661.
- Kroes G.J., Baerends E.J. & Mowrey R.C. (1997), Six-dimensional quantum dynamics of dissociative chemisorption of H-2 on Cu(100), The Journal of Chemical Physics 107(8): 3309-3323.
- Kroes G.J., Baerends E.J. & Mowrey R.C. (1997), Six-dimensional quantum dynamics of dissociative chemisorption of (v=0, j=0) H-2 on Cu(100), Physical Review Letters 78(18): 3583-3586.
- Kroes G.J., Hemert M.C. van, Billing G.D. & Neuhauser D. (1997), Photodissociation of CH2(1 B-3(1)) through the coupled 2 A'' and 3 A'' states: Quantitative branching ratios for the production of CH+H and C+H-2, Chemical Physics Letters 271(4-6): 311-319.
- Kroes G.J., Hemert M.C. van, Billing G.D. & Neuhauser D. (1997), Photodissociation of CH2 .6. Three-dimensional quantum dynamics of the dissociation through the coupled 2A'' and 3A'' states, The Journal of Chemical Physics 107(15): 5757-5770.
- Mowrey R.C., Kroes G.J., Wiesenekker G. & Baerends E.J. (1997), Dissociative adsorption of H-2 on Cu(100): A four-dimensional study of the effect of rotational motion on the reaction dynamics, The Journal of Chemical Physics 106(10): 4248-4259.
- Olsen R.A., Philipsen P.H.T., Baerends E.J., Kroes G.J. & Lovvik O.M. (1997), Direct subsurface absorption of hydrogen on Pd(111): Quantum mechanical calculations on a new two-dimensional potential energy surface, The Journal of Chemical Physics 106(22): 9286-9296.
- Kroes G.J., Wall M.R., Pang J.W. & Neuhauser D. (1997), Avoiding long propagation times in wave packet calculations on scattering with resonances: A new algorithm involving filter diagonalization, The Journal of Chemical Physics 106(5): 1800-1807.
- Kroes G.J. & Hemert M.C. van (1994), Photodissociation of CH2 .4. predicted resonance raman emission-spectrum of photodissociating (CH2)-C-3, The Journal of Chemical Physics 100(2): 1128-1147.
- Beärda R.A., Kroes G.J., Hemert M.C. van, Heumann B., Schinke R. & Dishoeck E.F. van (1994), Photodissociation of CH2 .3. 2-dimensional dynamics of the dissociation of CH2, CD2, and CHD through the first excited triplet-state, The Journal of Chemical Physics 100(2): 1113-1127.
- Kroes G.J., Dishoeck E.F. van, Bearda R.A. & Hemert M.C. van (1993), Photodissociation of CH2 .2. 3-dimensional wave-packet calculations on dissociation through the 1st excited triplet-state, The Journal of Chemical Physics 99(1): 228-236.