Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

• Grand Challenges and Opportunities in Stimulated Dynamic and Resonant Catalysis

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

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  2026 Catalysis Science & Technology article Energy Electrocatalysts for Energy Conversion

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

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• 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

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• Theory of Electro-Ionic Perturbations at Supported Electrocatalyst Nanoparticles

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

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• Entropy Effects on Reactive Processes at Metal-Solvent Interfaces

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

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• Proton-selective coating enables fast-kinetics high-mass-loading cathodes for sustainable zinc batteries

  2024 Nature Communications article Engineering Advanced battery technologies research Open access

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  2024 Chemical Science article Energy Electrocatalysts for Energy Conversion Open access

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

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• 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

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• Ru‐Catalyzed Hydrogenolysis of Methanol: A Computational and Kinetics Study

  2023 ChemCatChem article Engineering Catalysis for Biomass Conversion Open access

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• 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

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• 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

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• A simple method to calculate solution-phase free energies of charged species in computational electrocatalysis

  2021 Journal of Physics Condensed Matter article Energy Electrocatalysts for Energy Conversion Open access

  16

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• 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

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15 results