Charge equilibration for molecular dynamics simulations

• Atomic Insights into Oxygen Vacancy Generation of Titania Nanoparticles via High-Temperature Gas-Phase Synthesis Routes

  2025 Chemistry of Materials article Energy TiO2 Photocatalysis and Solar Cells

  2

  citations
• Automatic Potential Energy Surface Exploration by Accelerated Reactive Molecular Dynamics Simulations: From Pyrolysis to Oxidation Chemistry

  2023 The Journal of Physical Chemistry A article Chemistry Advanced Physical and Chemical Molecular Interactions

  11

  citations
• Automatic potential energy surface exploration by accelerated reactive MD simulations: from pyrolysis to oxidation chemistry

  2023 ChemRxiv preprint Chemical Engineering Advanced Combustion Engine Technologies Open access

  0

  citations
• Mechanistic insights into the promotion of low-temperature NH3-SCR catalysis by copper auto-reduction in Cu-zeolites

  2022 Applied Catalysis B: Environmental article Materials Science Catalytic Processes in Materials Science Open access

  73

  citations
• Coarse-Graining ddCOSMO through an Interface between Tinker and the ddX Library

  2022 The Journal of Physical Chemistry B article Physics and Astronomy Advanced Chemical Physics Studies Open access

  11

  citations
• Sintering of alumina nanoparticles: comparison of interatomic potentials, molecular dynamics simulations, and data analysis

  2022 Modelling and Simulation in Materials Science and Engineering article Materials Science Advanced ceramic materials synthesis Open access

  10

  citations
• First-Principles Plane-Wave-Based Exploration of Cathode and Anode Materials for Li- and Na-Ion Batteries Involving Complex Nitrogen-Based Anions

  2022 Chemistry of Materials article Engineering Advancements in Battery Materials

  19

  citations

7 results