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Constructing Mixed Density Functionals for Describing Dissociative Chemisorption on Metal Surfaces: Basic Principles2023 The Journal of Physical Chemistry A article Physics and Astronomy Advanced Chemical Physics Studies Open access
Théophile Tchakoua, Youri van Nies, Rebecca F. A. van den Elshout, Bart A. B. van Boxmeer, Saskia P. Poort, Michelle G. Ackermans, +10 more
9citations -
SBH17: Benchmark Database of Barrier Heights for Dissociative Chemisorption on Transition Metal Surfaces2022 Journal of Chemical Theory and Computation article Physics and Astronomy Advanced Chemical Physics Studies Open access
Théophile Tchakoua, Nick Gerrits, Egidius W. F. Smeets, Geert–Jan Kroes
39citations -
Comment on “Microcanonical treatment of HCl dissociative chemisorption on Au(111): Reactive dampening through inefficient translational energy coupling and an active surface” [J. Chem. Phys. 160, 084702 (2024)]2citations
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Best-of-Both-Worlds Predictive Approach to Dissociative Chemisorption on Metals2024 The Journal of Physical Chemistry Letters article Physics and Astronomy Advanced Chemical Physics Studies Open access
Nick Gerrits, Théophile Tchakoua, Mark F. Somers, H. F. Busnengo, Jörg Meyer, Geert–Jan Kroes, +1 more
14citations -
Assessing density functionals for describing methane dissociative chemisorption on Pt(110)-(2×1) surface2021 Chinese Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access
Fenfei Wei, Egidius W. F. Smeets, Johannes Voss, Geert–Jan Kroes, Sen Lin, Hua Guo
6citations -
Charge Transfer-Induced Weakening of Vibronic Coupling for Single Terrylene Molecules Adsorbed onto Hexagonal Boron Nitride2024 The Journal of Physical Chemistry Letters article Physics and Astronomy Spectroscopy and Quantum Chemical Studies Open access
Titus de Haas, Robert Smit, Arash Tebyani, Semonti Bhattacharyya, Kenji Watanabe, Takashi Taniguchi, +2 more
8citations -
Effect of surface temperature on quantum dynamics of H2 on Cu(111) using a chemically accurate potential energy surface2021 The Journal of Chemical Physics article Engineering Surface Chemistry and Catalysis Open access
Joy Dutta, Souvik Mandal, Satrajit Adhikari, Paul Spiering, Jörg Meyer, Mark F. Somers
14citations -
Adsorption of Polycyclic Aromatic Hydrocarbons and C60 onto Forsterite: C–H Bond Activation by the Schottky Vacancy2022 ACS Earth and Space Chemistry article Physics and Astronomy Advanced Chemical Physics Studies Open access
Dario Campisi, Thanja Lamberts, Nelson Yaw Dzade, Rocco Martinazzo, I. L. ten Kate, Alexander G. G. M. Tielens
11citations