Nick Gerrits
Postdoc
- Name
- Dr. N. Gerrits
- Telephone
- +31 71 527 1238
- n.gerrits@lic.leidenuniv.nl
- ORCID iD
- 0000-0001-5405-7860
Postdoc
- Faculty of Science
- Leiden Institute of Chemistry
- LIC/Energy & Sustainability
- LIC/ES/Theoretical Chemistry
- Powell A.D., Gerrits N., Tchakoua T., Somers M.F., Busnengo H.F., Meyer J., Kroes G.J. & Doblhoff-Dier K. (2024), Best-of-both-worlds predictive approach to dissociative chemisorption on metals, Journal of Physical Chemistry Letters 15(1): 307-315.
- Tchakoua T., Jansen T., Nies Y. van, Elshout R.F.A. van den, Boxmeer B.A.B. van, Poort S.P., Ackermans M.G., Beltrao G.S., Hildebrand S.A., Beekman S.E.J., Drift T. van der, Kaart S., Santic A., Spuijbroek E.E., Gerrits N., Somers M.F. & Kroes G.-J. (2023), Constructing Mixed Density Functionals for Describing Dissociative Chemisorption on Metal Surfaces: Basic Principles, The Journal of Physical Chemistry A 127(49): 10481-10498.
- 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.
- Gerrits N. (23 September 2021), Accurate modeling of the dynamics of dissociative chemisorption on metal surfaces (Dissertatie. Leiden Institute of Chemistry (LIC), Faculty of Science, Leiden University). Supervisor(s) and Co-supervisor(s): Kroes G.J., Meyer J.
- 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.
- Gerrits N. Iñaki Juaristi J. Meyer J. (2020), Electronic friction coefficients from the atom-in-jellium model for Z=1–92, Physical Review B 102(15): 155130-155130.
- 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 C 124(29): 15944-15960.
- 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.
- 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.
- 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.
- 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.
- 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.