Insights into Current Limitations of Density Functional Theory

• Vibrationally excited molecule–metal surface reactions in heterogeneous and plasma catalysis: going beyond the Fridman–Macheret α model

  2025 EES Catalysis article Materials Science Catalytic Processes in Materials Science Open access

  7

  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
• Hybrid-DFT Molecular Dynamics Simulations of Photocatalytic Water Oxidation in a [Ru-bda]–Dye Complex

  2024 The Journal of Physical Chemistry C article Energy TiO2 Photocatalysis and Solar Cells Open access

  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
• O2 Dissociation on Cu(111) Dynamics on a Novel Screened Hybrid van der Waals DFT Potential Energy Surface

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

  3

  citations
• Atomic Insights into the Competitive Edge of Nanosheets Splitting Water

  2024 Journal of the American Chemical Society article Energy Electrocatalysts for Energy Conversion Open access

  17

  citations
• Atomic insights into the competitive edge of nanosheets splitting water

  2024 preprint Energy Electrocatalysts for Energy Conversion Open access

  1

  citations
• Spatial Distribution of Brønsted Acid Sites Determines the Mobility of Reactive Cu Ions in the Cu-SSZ-13 Catalyst during the Selective Catalytic Reduction of NOx with NH3

  2024 Journal of the American Chemical Society article Materials Science Catalytic Processes in Materials Science

  92

  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
• 2023 Roadmap on molecular modelling of electrochemical energy materials

  2023 Journal of Physics Energy article Materials Science Machine Learning in Materials Science Open access

  40

  citations
• Refined DFT＋ U method for computation of layered oxide cathode materials

  2023 Electrochimica Acta article Engineering Advancements in Battery Materials

  17

  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
• Common workflows for computing material properties using different quantum engines

  2021 npj Computational Materials article Materials Science Machine Learning in Materials Science Open access

  40

  citations
• Nano‐Scale Complexions Facilitate Li Dendrite‐Free Operation in LATP Solid‐State Electrolyte

  2021 Advanced Energy Materials article Engineering Advanced Battery Materials and Technologies Open access

  79

  citations
• A simple method to calculate solution-phase free energies of charged species in computational electrocatalysis

  2021 Journal of Physics Condensed Matter article Energy Electrocatalysts for Energy Conversion Open access

  16

  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

17 results