First Principles Neural Network Potentials for Reactive Simulations of Large Molecular and Condensed Systems

• Reactive scattering of H2 on Cu(111) at 925 K: Effective Hartree potential vs sudden approximation

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

  3

  citations
• The quantum dynamics of H2 on Cu(111) at a surface temperature of 925 K: Comparing state-of-the-art theory to state-of-the-art experiments 2

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

  11

  citations
• The quantum dynamics of H2 on Cu(111) at a surface temperature of 925 K: Comparing state-of-the-art theory to state-of-the-art experiments

  2022 The Journal of Chemical Physics article Chemistry Advanced Physical and Chemical Molecular Interactions

  12

  citations
• Accurate description of the quantum dynamical surface temperature effects on the dissociative chemisorption of H2 from Cu(111)

  2022 The Journal of Chemical Physics article Engineering Surface Chemistry and Catalysis Open access

  9

  citations
• Potential Application of Machine-Learning-Based Quantum Chemical Methods in Environmental Chemistry

  2022 Environmental Science & Technology article Materials Science Machine Learning in Materials Science Open access

  61

  citations
• Unraveling Crystallization Mechanisms and Electronic Structure of Phase‐Change Materials by Large‐Scale Ab Initio Simulations

  2022 Advanced Materials article Materials Science Phase-change materials and chalcogenides Open access

  56

  citations
• Accurate Simulations of the Reaction of H2on a Curved Pt Crystal through Machine Learning

  2021 The Journal of Physical Chemistry Letters article Materials Science Machine Learning in Materials Science Open access

  15

  citations
• Beyond the static corrugation model: Dynamic surfaces with the embedded atom method

  2021 The Journal of Chemical Physics article Chemistry Advanced Physical and Chemical Molecular Interactions Open access

  14

  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
• Unfolding the prospects of computational (bio)materials modeling

  2020 The Journal of Chemical Physics article Decision Sciences Scientific Computing and Data Management Open access

  10

  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

11 results