Implicit self-consistent electrolyte model in plane-wave density-functional theory

• Electrochemical amination of acetone using Ag as cathode: mechanism and role of Pb impurities for hydrogen transfer

  2026 Catalysis Science & Technology article Energy Electrocatalysts for Energy Conversion

  1

  citations
• CO2 electroreduction on Cu operates via an alternative chain growth mechanism to form C–C bonds at elevated temperature and pressure

  2025 Nature Catalysis article Energy CO2 Reduction Techniques and Catalysts Open access

  42

  citations
• Theory of Electro-Ionic Perturbations at Supported Electrocatalyst Nanoparticles

  2025 Physical Review Letters article Energy Electrocatalysts for Energy Conversion Open access

  9

  citations
• Probing the Electric Double-Layer Capacitance to Understand the Reaction Environment in Conditions of Electrochemical Amination of Acetone

  2025 ACS Applied Materials & Interfaces article Energy Electrocatalysts for Energy Conversion Open access

  14

  citations
• Entropy Effects on Reactive Processes at Metal-Solvent Interfaces

  2024 The Journal of Physical Chemistry C article Energy Electrocatalysts for Energy Conversion Open access

  10

  citations
• Origin of copper dissolution under electrocatalytic reduction conditions involving amines

  2024 Chemical Science article Energy Electrocatalysts for Energy Conversion Open access

  15

  citations
• Best practices of modeling complex materials in electrocatalysis, exemplified by oxygen evolution reaction on pentlandites

  2024 Physical Chemistry Chemical Physics article Energy Electrocatalysts for Energy Conversion Open access

  16

  citations
• Electric Double Layer Effects in Electrocatalysis: Insights from Ab Initio Simulation and Hierarchical Continuum Modeling

  2023 JACS Au article Energy Electrocatalysts for Energy Conversion Open access

  193

  citations
• Stay Hydrated! Impact of Solvation Phenomena on the CO2 Reduction Reaction at Pb(100) and Ag(100) surfaces

  2023 ChemSusChem article Energy CO2 Reduction Techniques and Catalysts Open access

  7

  citations
• Fundamentals of energy storage from first principles simulations: Challenges and opportunities

  2023 Frontiers in Energy Research article Physics and Astronomy Advanced Chemical Physics Studies Open access

  8

  citations
• Using micro-solvation and generalized coordination numbers to estimate the solvation energies of adsorbed hydroxyl on metal nanoparticles

  2023 Physical Chemistry Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

  6

  citations
• N-doped graphite encapsulated metal nanoparticles catalyst for removal of Bisphenol A via activation of peroxymonosulfate: A singlet oxygen-dominated oxidation process

  2021 Chemical Engineering Journal article Environmental Science Advanced oxidation water treatment cited by 2 patents

  186

  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

13 results