Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry

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

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

  9

  citations
• Atomate2: modular workflows for materials science

  2025 Digital Discovery article Materials Science Machine Learning in Materials Science Open access

  43

  citations
• Variants of Surface Charges and Capacitances in Electrocatalysis: Insights from Density-Potential Functional Theory Embedded with an Implicit Chemisorption Model

  2024 PRX Energy article Energy Electrocatalysts for Energy Conversion Open access

  19

  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
• Unraveling Local Electrocatalytic Conditions with Theory and Computation

  2023 other Energy Electrocatalysts for Energy Conversion

  1

  citations
• Oxygen desorption – Critical step for the oxygen evolution reaction

  2023 Current Opinion in Electrochemistry review Energy Electrocatalysts for Energy Conversion Open access

  22

  citations
• Enhancing the connection between computation and experiments in electrocatalysis

  2022 Nature Catalysis article Energy Electrocatalysts for Energy Conversion Open access

  122

  citations
• Criterion for finding the optimal electrocatalyst at any overpotential

  2021 Electrochimica Acta article Energy Electrocatalysts for Energy Conversion Open access

  16

  citations

10 results