Ammonia Synthesis from First-Principles Calculations

• Grand Challenges and Opportunities in Stimulated Dynamic and Resonant Catalysis

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

  7

  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
• 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
• 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
• Chiral Surface Characterisation and Reactivity Toward H–D Exchange of a Curved Platinum Crystal

  2020 Topics in Catalysis article Engineering Surface Chemistry and Catalysis Open access

  6

  citations
• Scaling Platinum‐Catalyzed Hydrogen Dissociation on Corrugated Surfaces

  2020 Angewandte Chemie International Edition article Engineering Surface Chemistry and Catalysis Open access

  19

  citations
• Scaling Platinum‐Catalyzed Hydrogen Dissociation on Corrugated Surfaces

  2020 Angewandte Chemie article Engineering Surface Chemistry and Catalysis Open access

  1

  citations
• Structural evolution of CrN nanocube electrocatalysts during nitrogen reduction reaction

  2020 Nanoscale article Chemical Engineering Ammonia Synthesis and Nitrogen Reduction Open access

  40

  citations

10 results