Orbital-Dependent Electronic Friction Significantly Affects the Description of Reactive Scattering of N2 from Ru(0001)

• Grand Challenges and Opportunities in Stimulated Dynamic and Resonant Catalysis

  2026 ACS Catalysis article Physics and Astronomy Laser-Matter Interactions and Applications Open access

  8

  citations
• 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
• Limits of BOSS DFT: O2 + Al(111) Dynamics on a Screened Hybrid Van der Waals DFT Potential Energy Surface

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

  2

  citations
• Vibrational excitation in plasma catalysis: how important are dynamical effects?

  2025 EES Catalysis article Chemical Engineering Ammonia Synthesis and Nitrogen Reduction Open access

  5

  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
• Accurate Reaction Probabilities for Translational Energies on Both Sides of the Barrier of Dissociative Chemisorption on Metal Surfaces

  2024 The Journal of Physical Chemistry Letters article Chemistry Advanced Physical and Chemical Molecular Interactions Open access

  12

  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
• 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
• 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
• The quantum dynamics of H2 on Cu(111) at a surface temperature of 925 K: Comparing state-of-the-art theory to state-of-the-art experiments

  2022 The Journal of Chemical Physics article Chemistry Advanced Physical and Chemical Molecular Interactions

  12

  citations
• Accurate description of the quantum dynamical surface temperature effects on the dissociative chemisorption of H2 from Cu(111)

  2022 The Journal of Chemical Physics article Engineering Surface Chemistry and Catalysis Open access

  9

  citations
• Three-dimensional Langevin dynamics of N atom scattering from N-covered Ag(111)

  2022 Chemical Physics article Chemistry Advanced Physical and Chemical Molecular Interactions Open access

  1

  citations
• Accurate Simulations of the Reaction of H2on a Curved Pt Crystal through Machine Learning

  2021 The Journal of Physical Chemistry Letters article Materials Science Machine Learning in Materials Science Open access

  15

  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
• Electronic friction coefficients from the atom-in-jellium model for Z=1–92

  2020 Physical review. B./Physical review. B article Physics and Astronomy Advanced Chemical Physics Studies Open access

  13

  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

19 results