A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives

• Automatic Differentiation for Enhanced Potential Energy Surface Navigation: Improved Minimum and Transition State Search in Molecular Dynamics

  2026 Journal of Chemical Theory and Computation article Physics and Astronomy Advanced Chemical Physics Studies

  0

  citations
• Exploring chemistry and catalysis by biasing skewed distributions via deep learning

  2026 Nature Communications article Materials Science Machine Learning in Materials Science Open access

  2

  citations
• Plasma-assisted CH 4 activation on Cu/CeO 2 catalysts: insights into the effect of catalyst surface and vibrational excitation

  2026 Physical Chemistry Chemical Physics article Medicine Plasma Applications and Diagnostics Open access

  2

  citations
• Identification of mechanisms of magnetic transitions using an efficient method for converging on first-order saddle points

  2025 Physical review. B./Physical review. B article Physics and Astronomy Magnetic properties of thin films Open access

  4

  citations
• Polymer microbubbles as universal platform to accelerate polymer mechanochemistry

  2025 Nature Communications article Engineering Ultrasound and Hyperthermia Applications Open access

  14

  citations
• How to simulate dissociative chemisorption of methane on metal surfaces

  2024 Frontiers in Chemistry article Physics and Astronomy Advanced Chemical Physics Studies Open access

  1

  citations
• Improving Molecule–Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO 2 Hydrogenation

  2024 The Journal of Physical Chemistry C article Physics and Astronomy Advanced Chemical Physics Studies Open access

  9

  citations
• Diffusivity Tensors of Br and Cs Vacancies in Biaxially Strained Perovskite CsPbBr 3

  2024 Chemistry of Materials article Engineering Perovskite Materials and Applications Open access

  9

  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
• Improving Molecule-Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO2 Hydrogenation

  2023 ChemRxiv preprint Physics and Astronomy Advanced Chemical Physics Studies Open access

  1

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

  2023 ChemCatChem article Engineering Catalysis for Biomass Conversion Open access

  5

  citations
• Stability of hopfions in bulk magnets with competing exchange interactions

  2023 Physical review. B./Physical review. B article Physics and Astronomy Magnetic properties of thin films

  17

  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
• Closing the Gap Between Experiment and Theory: Reactive Scattering of HCl from Au(111)

  2020 The Journal of Physical Chemistry C article Physics and Astronomy Advanced Chemical Physics Studies Open access

  39

  citations
• A cryogenic ice setup to simulate carbon atom reactions in interstellar ices

  2020 Review of Scientific Instruments article Physics and Astronomy Astrophysics and Star Formation Studies Open access

  24

  citations

15 results