The electrochemical interface in first-principles calculations

• Translating experiments through first-principles simulations to unveil the microscopic electric double layer

  2026 Current Opinion in Electrochemistry review Chemistry Electrostatics and Colloid Interactions Open access

  0

  citations
• The Role of Surface Science in Electrocatalysis

  2026 ACS Catalysis article Energy Electrocatalysts for Energy Conversion Open access

  5

  citations
• Density-Potential Functional Theoretic (DPFT) Schemes of Modeling Reactive Solid–Liquid Interfaces

  2025 ACS Physical Chemistry Au article Physics and Astronomy Advanced Chemical Physics Studies Open access

  3

  citations
• Microstructure of Electrical Double Layers at Highly Charged States

  2025 JACS Au article Chemistry Electrostatics and Colloid Interactions Open access

  13

  citations
• Variational functional in local density approximation for coulombic electrolyte correlations in the electric double layer

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

  8

  citations
• Double-layer capacitance peaks: Origins, ion dependence, and temperature effects

  2025 The Journal of Chemical Physics article Chemistry Electrostatics and Colloid Interactions Open access

  20

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

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

  9

  citations
• Incorporating Electrolyte Correlation Effects into Variational Models of Electrochemical Interfaces

  2024 The Journal of Physical Chemistry Letters article Chemistry Electrostatics and Colloid Interactions 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
• 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
• Properties of the Pt(111)/electrolyte electrochemical interface studied with a hybrid DFT–solvation approach

  2021 Journal of Physics Condensed Matter article Physics and Astronomy Advanced Chemical Physics Studies Open access

  33

  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

12 results