Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

• Unveiling the interplay of electronic and phononic excitations in laser-induced oxygen activation on Ru(0001)

  2025 The Journal of Chemical Physics article Physics and Astronomy Laser-Matter Interactions and Applications

  2

  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
• 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
• Plasma Catalysis Modeling: How Ideal Is Atomic Hydrogen for Eley–Rideal?

  2024 The Journal of Physical Chemistry C article Medicine Plasma Applications and Diagnostics Open access

  14

  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
• 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
• 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
• 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
• Electrochemical CO 2 Reduction at Silver from a Local Perspective

  2021 ACS Catalysis article Energy CO2 Reduction Techniques and Catalysts Open access

  101

  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
• A Semiempirical Method to Detect and Correct DFT-Based Gas-Phase Errors and Its Application in Electrocatalysis

  2020 ACS Catalysis article Physics and Astronomy Advanced Chemical Physics Studies Open access

  135

  citations

15 results