Elementary Steps in Heterogeneous Catalysis

• Limits of BOSS DFT: O2 + Al(111) Dynamics on a Screened Hybrid Van der Waals DFT Potential Energy Surface

  2025 The Journal of Physical Chemistry C article Physics and Astronomy Advanced Chemical Physics Studies Open access

  2

  citations
• O2 Dissociation on Cu(111) Dynamics on a Novel Screened Hybrid van der Waals DFT Potential Energy Surface

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

  3

  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
• 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
• Single‐Atom Catalysts on Covalent Triazine Frameworks: at the Crossroad between Homogeneous and Heterogeneous Catalysis

  2022 Angewandte Chemie International Edition article Materials Science Covalent Organic Framework Applications Open access

  82

  citations
• Einzelatomkatalysatoren auf kovalenten Triazinnetzwerken: am Scheidepunkt zwischen homogener und heterogener Katalyse

  2022 Angewandte Chemie article Materials Science Covalent Organic Framework Applications Open access

  0

  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
• Highly Efficient Activation of HCl Dissociation on Au(111) via Rotational Preexcitation

  2021 The Journal of Physical Chemistry Letters article Engineering Surface Chemistry and Catalysis Open access

  23

  citations
• Density Functional Theory for Molecule–Metal Surface Reactions: When Does the Generalized Gradient Approximation Get It Right, and What to Do If It Does Not

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

  86

  citations
• Covalent on-surface polymerization

  2020 Nature Chemistry article Engineering Surface Chemistry and Catalysis

  390

  citations

10 results