Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics

• 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
• 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

  16

  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
• Dissociative chemisorption of O 2 on Al(111): dynamics on a potential energy surface computed with a non-self-consistent screened hybrid density functional approach

  2024 Faraday Discussions article Physics and Astronomy Advanced Chemical Physics Studies Open access

  8

  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
• 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

  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

  2

  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
• Using micro-solvation and generalized coordination numbers to estimate the solvation energies of adsorbed hydroxyl on metal nanoparticles

  2023 Physical Chemistry Chemical Physics 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
• Computational description of surface hydride phases on Pt(111) electrodes

  2022 The Journal of Chemical Physics article Energy Electrocatalysts for Energy Conversion

  18

  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

14 results