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
- Gerrits N. & Kroes G.J. (2025), Comment on "Microcanonical treatment of HCl dissociative chemisorption on Au(111): Reactive dampening through inefficient translational energy coupling and an active surface", The Journal of Chemical Physics 162(8): 087101.
- Gerrits N. & Bogaerts A. (2025), Vibrationally excited molecule-metal surface reactions in heterogeneous and plasma catalysis: going beyond the Fridman-Macheret α model, EES Catalysis 3(4): 733-742.
- Bosch F. van den, Gerrits N. & Meyer J. (2025), Vibrational excitation in plasma catalysis: how important are dynamical effects?, EES Catalysis 3(6): 1257-1271.
- 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.
- Gerrits Nick, Jackson Bret & Bogaerts Annemie (2024), Accurate Reaction Probabilities for Translational Energies on Both Sides of the Barrier of Dissociative Chemisorption on Metal Surfaces, Journal of Physical Chemistry Letters 15(9): 2566-2572.
- Cai Yuxiang Michiels Roel De Luca Federica Neyts Erik Tu Xin Bogaerts Annemie Gerrits Nick (2024), Improving Molecule-Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO2 Hydrogenation, Journal of Physical Chemistry C 128(21): 8611-8620.
- Michiels Roel Gerrits Nick Neyts Erik Bogaerts Annemie (2024), Plasma Catalysis Modeling: How Ideal Is Atomic Hydrogen for Eley–Rideal?, The Journal of Physical Chemistry C : .
- Bree R.A.B. van, Gerrits N. & Kroes G.J. (2024), Dissociative chemisorption of O2 on Al(111): dynamics on a potential energy surface computed with a non-self-consistent screened hybrid density functional approach, Faraday Discussions 251(0): 361-381.
- Tchakoua T., Jansen T., Nies Y.M. 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.
- Zheng Jiageng Zhang Hao Lv Jiabao Zhang Meng Wan Jieying Gerrits Nick Wu Angjian Lan Bingru Wang Weitao Wang Shuangyin Tu Xin Bogaerts Annemie Li Xiaodong (2023), Enhanced NH3 Synthesis from Air in a Plasma Tandem- Electrocatalysis System Using Plasma-Engraved N-Doped Defective MoS2, JACS Au 3(5): 1328-1336.
- Tchakoua Theophile Powell Andrew D. Gerrits Nick Somers Mark F. Doblhoff-Dier Katharina Busnengo Heriberto F. Kroes Geert-Jan (2023), Simulating Highly Activated Sticking of H2 on Al(110): Quantum versus Quasi-Classical Dynamics, Journal of Physical Chemistry C 127(11): 5395-5407.
- 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 Nick (2021), Accurate Simulations of the Reaction of H2 on a Curved Pt Crystal through Machine Learning, Journal of Physical Chemistry Letters 12(51): 12157-12164.
- 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 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.