Van der Waals density functionals applied to solids

• 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
• Plasma Catalysis Modeling: How Ideal Is Atomic Hydrogen for Eley–Rideal?

  2024 The Journal of Physical Chemistry C article Medicine Plasma Applications and Diagnostics Open access

  14

  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
• 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
• 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
• Large Distortion of Fused Aromatics on Dielectric Interlayers Quantified by Photoemission Orbital Tomography

  2022 ACS Nano article Materials Science Electron and X-Ray Spectroscopy Techniques Open access

  8

  citations
• Indium Selenide/Antimonene Heterostructure for Multifunctional Optoelectronics

  2022 IEEE Transactions on Electron Devices article Materials Science 2D Materials and Applications Open access

  11

  citations
• Assessing density functionals for describing methane dissociative chemisorption on Pt(110)-(2×1) surface

  2021 Chinese Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

  6

  citations
• Performance of Made Simple Meta-GGA Functionals with rVV10 Nonlocal Correlation for H 2 + Cu(111), D 2 + Ag(111), H 2 + Au(111), and D 2 + Pt(111)

  2021 The Journal of Physical Chemistry C article Physics and Astronomy Advanced Chemical Physics Studies Open access

  23

  citations
• A first-principles and machine learning combined method to investigate the interfacial friction between corrugated graphene

  2021 Modelling and Simulation in Materials Science and Engineering article Materials Science Machine Learning in Materials Science

  9

  citations
• Moiré metrology of energy landscapes in van der Waals heterostructures

  2021 Nature Communications article Materials Science 2D Materials and Applications Open access

  97

  citations
• Moiré metrology of energy landscapes in van der Waals heterostructures

  2021 RWTH Publications (RWTH Aachen) article Materials Science 2D Materials and Applications Open access

  83

  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
• Designing new SRP density functionals including non-local vdW-DF2 correlation for H 2 + Cu(111) and their transferability to H 2 + Ag(111), Au(111) and Pt(111)

  2020 Physical Chemistry Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

  18

  citations
• New Insights into Silicon Purification by Alloying–Leaching Refining: A Comparative Study of Mg–Si, Ca–Si, and Ca–Mg–Si Systems

  2020 ACS Sustainable Chemistry & Engineering article Engineering Silicon and Solar Cell Technologies Open access

  22

  citations

18 results