Solvation at metal/water interfaces: An ab initio molecular dynamics benchmark of common computational approaches

• Assessing the potential of zero charge in ab initio molecular dynamics simulations

  2026 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

  2

  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
• 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
• 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
• 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
• 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
• Water structures on Pb(100) and (111) surface studied with the Interface force field

  2022 Applied Surface Science article Earth and Planetary Sciences nanoparticles nucleation surface interactions

  8

  citations
• Effects of Adsorbed OH on Pt(100)/Water Interfacial Structures and Potential

  2021 The Journal of Physical Chemistry C article Energy Electrocatalysts for Energy Conversion Open access

  26

  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
• Grand-Canonical Model of Electrochemical Double Layers from a Hybrid Density–Potential Functional

  2021 Journal of Chemical Theory and Computation article Physics and Astronomy Advanced Chemical Physics Studies

  50

  citations

10 results