Quantum mechanical embedding theory based on a unique embedding potential

• Reaction barriers at metal surfaces computed using the random phase approximation: Can we beat DFT in the generalized gradient approximation?

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

  16

  citations
• Best-of-Both-Worlds Predictive Approach to Dissociative Chemisorption on Metals

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

  14

  citations
• Dissociative chemisorption of O 2 on Al(111): dynamics on a potential energy surface computed with a non-self-consistent screened hybrid density functional approach

  2024 Faraday Discussions 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
• Embedded Localized Molecular-Orbital Representations for Periodic Wave Functions

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

  10

  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
• Quantum Monte Carlo calculations on dissociative chemisorption of H2 + Al(110): Minimum barrier heights and their comparison to DFT values

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

  26

  citations

7 results