Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes

• 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
• 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
• 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
• 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
• 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
• 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

11 results