An object-oriented scripting interface to a legacy electronic structure code

• Exploring Conformational Transitions of Adenine RNA Dimer via Machine Learning Potentials

  2026 Journal of Chemical Theory and Computation article Biochemistry, Genetics and Molecular Biology RNA and protein synthesis mechanisms Open access

  0

  citations
• Exploring Conformational Transitions of RNA Dimers via Machine Learning Potentials

  2026 bioRxiv (Cold Spring Harbor Laboratory) preprint Biochemistry, Genetics and Molecular Biology RNA and protein synthesis mechanisms Open access

  0

  citations
• Advancing density functional tight-binding method for large organic molecules through equivariant neural networks

  2026 Physical Chemistry Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

  8

  citations
• Constructing Mixed Density Functionals for Describing Dissociative Chemisorption on Metal Surfaces: Basic Principles

  2023 The Journal of Physical Chemistry A article Physics and Astronomy Advanced Chemical Physics Studies Open access

  9

  citations
• Electronic and spin-orbit properties of h -BN encapsulated bilayer graphene

  2023 Physical review. B./Physical review. B article Materials Science Graphene research and applications

  2

  citations
• Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices

  2023 ACS Earth and Space Chemistry article Physics and Astronomy Astrophysics and Star Formation Studies Open access

  13

  citations
• SBH17: Benchmark Database of Barrier Heights for Dissociative Chemisorption on Transition Metal Surfaces

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

  39

  citations
• Transferable Potential Function for Flexible H2O Molecules Based on the Single-Center Multipole Expansion

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

  7

  citations
• Adsorption of Polycyclic Aromatic Hydrocarbons and C60 onto Forsterite: C–H Bond Activation by the Schottky Vacancy

  2022 ACS Earth and Space Chemistry article Physics and Astronomy Advanced Chemical Physics Studies Open access

  11

  citations
• Accessing Structural, Electronic, Transport and Mesoscale Properties of Li-GICs via a Complete DFTB Model with Machine-Learned Repulsion Potential

  2021 Materials article Engineering Advancements in Battery Materials Open access

  11

  citations
• Tuning electrochemically driven surface transformation in atomically flat LaNiO3 thin films for enhanced water electrolysis

  2021 Nature Materials article Energy Electrocatalysts for Energy Conversion Open access cited by 1 patent

  192

  citations

11 results