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Papers matching “meta-GGA” 10

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Performance of Made Simple Meta-GGA Functionals with rVV10 Nonlocal Correlation for H 2 + Cu(111), D 2 + Ag(111), H 2 + Au(111), and D 2 + Pt(111)
2021 The Journal of Physical Chemistry C article Physics and Astronomy Advanced Chemical Physics Studies Open access

Egidius W. F. Smeets, Geert–Jan Kroes

23

citations
Improving Molecule–Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO 2 Hydrogenation
2024 The Journal of Physical Chemistry C article Physics and Astronomy Advanced Chemical Physics Studies Open access

Yuxiang Cai, Roel Michiels, Federica De Luca, Erik Cornelis Neyts, Xin Cheng Tu, Annemie Bogaerts, +1 more

9

citations
Improving Molecule-Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO2 Hydrogenation
2023 ChemRxiv preprint Physics and Astronomy Advanced Chemical Physics Studies Open access

Yuxiang Cai, Roel Michiels, Federica De Luca, Erik Cornelis Neyts, Xin Cheng Tu, Annemie Bogaerts, +1 more

1

citations
Improving Molecule-Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO2 Hydrogenation
2023 ChemRxiv preprint Physics and Astronomy Advanced Chemical Physics Studies Open access

Yuxiang Cai, Roel Michiels, Federica De Luca, Erik Cornelis Neyts, Xin Cheng Tu, Annemie Bogaerts, +1 more

2

citations
Reaction barriers at metal surfaces computed using the random phase approximation: Can we beat DFT in the generalized gradient approximation?
2024 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

B. Oudot, Katharina Doblhoff-Dier

16

citations
SBH17: Benchmark Database of Barrier Heights for Dissociative Chemisorption on Transition Metal Surfaces
2022 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

39

citations
Systematic Benchmark of Levels of Theory in NoSpherA2-HAR
2025 Structural Dynamics conference-abstract Physics and Astronomy Advanced Chemical Physics Studies Open access

Florian Kleemiss, Daniel Brüx

0

citations
Quantum Monte Carlo calculations on dissociative chemisorption of H2 + Al(110): Minimum barrier heights and their comparison to DFT values
2020 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

Geert–Jan Kroes, Katharina Doblhoff-Dier

26

citations
Assessing density functionals for describing methane dissociative chemisorption on Pt(110)-(2×1) surface
2021 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

6

citations
Orthorhombic Symmetry and Anisotropic Properties of Rutile TiO 2
2023 The Journal of Physical Chemistry C article Energy TiO2 Photocatalysis and Solar Cells Open access

Nevill Gonzalez Szwacki, Piotr Fabrykiewicz, Izabela M. Sosnowska, François Fauth, Emmanuelle Suard, R. Przeniosło

22

citations

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