Specific Reaction Parameter Density Functional Based on the Meta-Generalized Gradient Approximation: Application to H2 + Cu(111) and H2 + Ag(111)

• Impact of Surface Modes on D 2 Scattering from Cu(111): A Time-Dependent Effective Hartree Potential Approach

  2026 The Journal of Physical Chemistry C article Physics and Astronomy Surface and Thin Film Phenomena

  0

  citations
• Best-of-both-worlds computational approaches to difficult-to-model dissociation reactions on metal surfaces

  2024 Chemical Science article Physics and Astronomy Advanced Chemical Physics Studies Open access

  15

  citations
• How to simulate dissociative chemisorption of methane on metal surfaces

  2024 Frontiers in Chemistry article Physics and Astronomy Advanced Chemical Physics Studies Open access

  1

  citations
• On the quantum dynamical treatment of surface vibrational modes for reactive scattering of H2 from Cu(111) at 925 K

  2024 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

  5

  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

  9

  citations
• Constructing Mixed Density Functionals for Describing Dissociative Chemisorption on Metal Surfaces: Basic Principles

  2023 The Journal of Physical Chemistry A article Physics and Astronomy Advanced Chemical Physics Studies Open access

  9

  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

  39

  citations
• Effect of surface temperature on quantum dynamics of D2 on Cu(111) using a chemically accurate potential energy surface

  2022 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

  7

  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

  6

  citations
• Highly Efficient Activation of HCl Dissociation on Au(111) via Rotational Preexcitation

  2021 The Journal of Physical Chemistry Letters article Engineering Surface Chemistry and Catalysis Open access

  23

  citations
• 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

  23

  citations
• Beyond the static corrugation model: Dynamic surfaces with the embedded atom method

  2021 The Journal of Chemical Physics article Chemistry Advanced Physical and Chemical Molecular Interactions Open access

  14

  citations
• Computational approaches to dissociative chemisorption on metals: towards chemical accuracy

  2021 Physical Chemistry Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

  96

  citations
• 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

  2020 The Journal of Physical Chemistry Letters article Physics and Astronomy Advanced Chemical Physics Studies Open access

  86

  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

  26

  citations
• Designing new SRP density functionals including non-local vdW-DF2 correlation for H 2 + Cu(111) and their transferability to H 2 + Ag(111), Au(111) and Pt(111)

  2020 Physical Chemistry Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

  18

  citations
• Closing the Gap Between Experiment and Theory: Reactive Scattering of HCl from Au(111)

  2020 The Journal of Physical Chemistry C article Physics and Astronomy Advanced Chemical Physics Studies Open access

  39

  citations

17 results