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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 -
Experimental and Theoretical Investigation of the Reaction of C2H with Formaldehyde (CH2O) at Very Low Temperatures and Application to Astrochemical Models2024 ACS Earth and Space Chemistry article Physics and Astronomy Astrophysics and Star Formation Studies Open access
Kevin M. Douglas, Niclas A. West, Daniel I. Lucas, Marie Van de Sande, Mark A. Blitz, Dwayne Ellis Heard
3citations -
Density Functional Theory for Molecule–Metal Surface Reactions: When Does the Generalized Gradient Approximation Get It Right, and What to Do If It Does Not2020 The Journal of Physical Chemistry Letters article Physics and Astronomy Advanced Chemical Physics Studies Open access
Egidius W. F. Smeets, Stefan Vuckovic, Katharina Doblhoff-Dier, Geert–Jan Kroes
86citations -
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 -
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 -
Theoretical kinetics of propargyl + aromatics: Abstraction from and addition to benzene, toluene, naphthalene, and 2-methyl-naphthalene2026 Proceedings of the Combustion Institute article Chemical Engineering Advanced Combustion Engine Technologies Open access
Malte Döntgen, Karl Alexander Heufer, Matteo Pelucchi, Luna Pratali Maffei
0citations
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