Synthesizing our future

• Classical dynamics in a quantum spirit: Refining semi-classical corrections for the scattering of H2 on W(100)

  2025 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

  3

  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
• Best-of-Both-Worlds Predictive Approach to Dissociative Chemisorption on Metals

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

  14

  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
• Simulating Highly Activated Sticking of H2 on Al(110): Quantum versus Quasi-Classical Dynamics

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

  6

  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
• 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
• 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

8 results