Nick Gerrits
Onderzoeker
- Naam
- Dr. N. Gerrits
- Telefoon
- +31 71 527 1238
- n.gerrits@lic.leidenuniv.nl
- ORCID iD
- 0000-0001-5405-7860
Onderzoeker
- Wiskunde en Natuurwetenschappen
- Leiden Institute of Chemistry
- LIC/Energy & Sustainability
- LIC/ES/Theoretical Chemistry
- 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.
- 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). Promotor(en) en copromotor(en): 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 Part 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.