Molecular dynamics with electronic transitions

• Identifying the optimal doping type for longer carrier lifetime under light irradiation in single-atom catalysts

  2025 Chemical Engineering Journal article Energy TiO2 Photocatalysis and Solar Cells

  5

  citations
• Best-of-both-worlds computational approaches to difficult-to-model dissociation reactions on metal surfaces

  2024 Chemical Science article Physics and Astronomy Advanced Chemical Physics Studies Open access

  15

  citations
• Ultrafast Photoinduced Dynamics in 1,3-Cyclohexadiene: A Comparison of Trajectory Surface Hopping Schemes†

  2024 Journal of Chemical Theory and Computation article Physics and Astronomy Spectroscopy and Quantum Chemical Studies Open access

  7

  citations
• Photochemical formation of the elusive Dewar isomers of aromatic systems: why are substituted azaborines different?

  2024 Physical Chemistry Chemical Physics article Chemistry Chemical Reactions and Mechanisms Open access

  17

  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
• Analytical Nonadiabatic Couplings and Gradients within the State-Averaged Orbital-Optimized Variational Quantum Eigensolver

  2022 Journal of Chemical Theory and Computation article Computer Science Quantum Computing Algorithms and Architecture Open access

  42

  citations
• Computational approaches to dissociative chemisorption on metals: towards chemical accuracy

  2021 Physical Chemistry Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

  96

  citations

7 results