Metadynamics

• 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

  0

  citations
• Grand Challenges and Opportunities in Stimulated Dynamic and Resonant Catalysis

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

  7

  citations
• CREST—A program for the exploration of low-energy molecular chemical space

  2024 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access cited by 2 patents

  573

  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
• The Sluggish Diffusion of Cations in CeO2 Probed through Molecular Dynamics and Metadynamics Simulations

  2023 Advanced Engineering Materials article Materials Science Advancements in Solid Oxide Fuel Cells Open access

  7

  citations
• Fast Screening of Minimum Energy Crossing Points with Semiempirical Tight-Binding Methods

  2022 Journal of Chemical Theory and Computation article Physics and Astronomy Advanced Chemical Physics Studies

  22

  citations
• Efficient Reaction Space Exploration with ChemTraYzer-TAD

  2022 Journal of Chemical Information and Modeling article Chemistry Advanced Physical and Chemical Molecular Interactions

  40

  citations
• Fluoride Transport and Inhibition Across CLC Transporters

  2022 Handbook of experimental pharmacology book-chapter Biochemistry, Genetics and Molecular Biology Ion channel regulation and function

  2

  citations
• Enhanced Sampling Approach to the Induced-Fit Docking Problem in Protein–Ligand Binding: The Case of Mono-ADP-Ribosylation Hydrolase Inhibitors

  2021 Journal of Chemical Theory and Computation article Computer Science Computational Drug Discovery Methods Open access

  28

  citations
• Mechanisms Underlying Proton Release in CLC-type F–/H+ Antiporters

  2021 The Journal of Physical Chemistry Letters article Biochemistry, Genetics and Molecular Biology Ion channel regulation and function

  18

  citations
• Molecular simulations of IDPs: From ensemble generation to IDP interactions leading to disorder-to-order transitions

  2021 Progress in molecular biology and translational science book-chapter Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics

  27

  citations
• Molecular Basis of CLC Antiporter Inhibition by Fluoride

  2020 Journal of the American Chemical Society article Biochemistry, Genetics and Molecular Biology Ion channel regulation and function Open access

  37

  citations

12 results