Accurate Probabilities for Highly Activated Reaction of Polyatomic Molecules on Surfaces Using a High-Dimensional Neural Network Potential: CHD3 + Cu(111) N Gerrits, K Shakouri, J Behler, GJ Kroes
The Journal of Physical Chemistry Letters, 2019
73 2019 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 N Gerrits, EWF Smeets, S Vuckovic, AD Powell, K Doblhoff-Dier, GJ Kroes
The journal of physical chemistry letters 11 (24), 10552-10560, 2020
64 2020 Closing the Gap Between Experiment and Theory: Reactive Scattering of HCl from Au (111) N Gerrits, J Geweke, EWF Smeets, J Voss, AM Wodtke, GJ Kroes
The Journal of Physical Chemistry C 124 (29), 15944-15960, 2020
26 2020 SBH17: Benchmark database of barrier heights for dissociative chemisorption on transition metal surfaces T Tchakoua, N Gerrits, EWF Smeets, GJ Kroes
Journal of Chemical Theory and Computation 19 (1), 245-270, 2022
25 2022 Dissociation of CHD3 on Cu(111), Cu(211), and single atom alloys of Cu(111) N Gerrits, D Migliorini, GJ Kroes
The Journal of Chemical Physics 149 (22), 224701, 2018
21 2018 Curious mechanism of the dissociative chemisorption of ammonia on Ru (0001) N Gerrits, GJ Kroes
The Journal of Physical Chemistry C 123 (46), 28291-28300, 2019
16 2019 Enhanced NH3 Synthesis from Air in a Plasma Tandem-Electrocatalysis System Using Plasma-Engraved N-Doped Defective MoS2 J Zheng, H Zhang, J Lv, M Zhang, J Wan, N Gerrits, A Wu, B Lan, W Wang, ...
JACS Au 3 (5), 1328-1336, 2023
15 2023 Dynamical Study of the Dissociative Chemisorption of CHD3 on Pd(111) N Gerrits, H Chadwick, GJ Kroes
The Journal of Physical Chemistry C 123 (39), 24013-24023, 2019
14 2019 Accurate Simulations of the Reaction of H2 on a Curved Pt Crystal through Machine Learning N Gerrits
The journal of physical chemistry letters 12 (51), 12157-12164, 2021
11 2021 Highly Efficient Activation of HCl Dissociation on Au (111) via Rotational Preexcitation N Gerrits, J Geweke, DJ Auerbach, RD Beck, GJ Kroes
The Journal of Physical Chemistry Letters 12 (30), 7252-7260, 2021
10 2021 An AIMD study of dissociative chemisorption of methanol on Cu (111) with implications for formaldehyde formation N Gerrits, GJ Kroes
The Journal of Chemical Physics 150 (2), 024706, 2019
10 2019 Electronic friction coefficients from the atom-in-jellium model for N Gerrits, JI Juaristi, J Meyer
Physical Review B 102 (15), 155130, 2020
8 2020 Constructing Mixed Density Functionals for Describing Dissociative Chemisorption on Metal Surfaces: Basic Principles T Tchakoua, T Jansen, Y van Nies, RFA van den Elshout, ...
The Journal of Physical Chemistry A 127 (49), 10481-10498, 2023
6 2023 Best-of-Both-Worlds Predictive Approach to Dissociative Chemisorption on Metals AD Powell, N Gerrits, T Tchakoua, MF Somers, HF Busnengo, J Meyer, ...
The Journal of Physical Chemistry Letters 15, 307-315, 2024
5 2024 Accurate Reaction Probabilities for Translational Energies on Both Sides of the Barrier of Dissociative Chemisorption on Metal Surfaces N Gerrits, B Jackson, A Bogaerts
The Journal of Physical Chemistry Letters 15 (9), 2566-2572, 2024
4 2024 Simulating Highly Activated Sticking of H2 on Al(110): Quantum versus Quasi-Classical Dynamics T Tchakoua, AD Powell, N Gerrits, MF Somers, K Doblhoff-Dier, ...
The Journal of Physical Chemistry C 127 (11), 5395-5407, 2023
4 2023 Dissociative chemisorption of O2 on Al (111): Dynamics on a potential energy surface computed with a non-self-consistent screened hybrid density functional approach R van Bree, N Gerrits, GJ Kroes
Faraday Discussions, 2024
3 2024 Improving Molecule–Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO2 Hydrogenation Y Cai, R Michiels, F De Luca, E Neyts, X Tu, A Bogaerts, N Gerrits
The Journal of Physical Chemistry C 128 (21), 8611-8620, 2024
2 2024 Correction to “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” N Gerrits, EWF Smeets, S Vuckovic, AD Powell, K Doblhoff-Dier, GJ Kroes
The Journal of Physical Chemistry Letters 13 (45), 10575-10576, 2022
2 2022 Accurate Modeling of the Dynamics of Dissociative Chemisorption on Metal Surfaces N Gerrits
Ph. D. Thesis, Leiden University, Leiden, Netherlands, 2021
2 2021 