A New Self-Consistent Empirical Interatomic Potential Model for Oxides, Silicates, and Silica-Based Glasses

• Diffusion Kinetics of Ba Cations in Perovskite BaTiO3: A Combined Tracer Diffusion and Metadynamics Study

  2026 Chemistry of Materials article Materials Science Ferroelectric and Piezoelectric Materials Open access

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• Simulating H$$^+$$, O$$^{2-}$$ and Sr$$^{2+}$$ transport in SrTiO$$_3$$ with a machine-learning potential

  2025 Journal of Materials Science Materials in Energy article Materials Science Machine Learning in Materials Science Open access

  1

  citations
• A comprehensive exploration of Na + ion transport in NaSICONs using molecular dynamics simulations

  2025 RSC Advances article Engineering Advanced Battery Materials and Technologies Open access

  3

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• A general expression for the statistical error in a diffusion coefficient obtained from a solid‐state molecular‐dynamics simulation

  2023 Journal of Computational Chemistry article Chemistry Advanced Physical and Chemical Molecular Interactions Open access

  22

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• Molecular Mechanics of Disordered Solids

  2023 Archives of Computational Methods in Engineering article Materials Science Microstructure and mechanical properties Open access

  25

  citations
• Oxygen transport at a ferroelastic domain wall in CaTiO3

  2022 Physical Review Materials article Materials Science Ferroelectric and Piezoelectric Materials

  5

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• Correlating Proton Diffusion in Perovskite Triple-Conducting Oxides with Local and Defect Structure

  2022 Chemistry of Materials article Materials Science Advancements in Solid Oxide Fuel Cells

  13

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• Quantitative Determination of Native Point‐Defect Concentrations at the ppm Level in Un‐Doped BaSnO3 Thin Films

  2022 Advanced Functional Materials article Materials Science Electronic and Structural Properties of Oxides Open access

  14

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• Recipes for superior ionic conductivities in thin-film ceria-based electrolytes

  2022 Physical Chemistry Chemical Physics article Materials Science Advancements in Solid Oxide Fuel Cells Open access

  9

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• Nonlinear ion mobility at high electric field strengths in the perovskites SrTiO3 and CH3NH3PbI3

  2021 Physical Review Materials article Engineering Perovskite Materials and Applications

  13

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• Perovskite crystal symmetry and oxygen-ion transport: a molecular-dynamics study of perovskite

  2021 Journal of Materials Chemistry A article Materials Science Advancements in Solid Oxide Fuel Cells Open access

  36

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• Thermodiffusion and ion transport in doped ceria by molecular dynamics simulations

  2021 Acta Materialia article Materials Science Advancements in Solid Oxide Fuel Cells

  22

  citations
• Metadynamics simulations of strontium-vacancy diffusion in SrTiO3

  2021 Physical Review Materials article Materials Science Advancements in Solid Oxide Fuel Cells

  16

  citations
• Antiphase Boundaries Constitute Fast Cation Diffusion Paths in SrTiO3 Memristive Devices

  2020 Advanced Functional Materials article Engineering Advanced Memory and Neural Computing Open access

  30

  citations
• Ionic and thermal conductivity of pure and doped ceria by molecular dynamics

  2020 Solid State Ionics article Materials Science Advancements in Solid Oxide Fuel Cells Open access

  14

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• The usefulness of molecular-dynamics simulations in clarifying the activation enthalpy of oxygen-vacancy migration in the perovskite oxide BaTiO 3

  2020 Physical Chemistry Chemical Physics article Materials Science Ferroelectric and Piezoelectric Materials

  24

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16 results