Rationale for mixing exact exchange with density functional approximations

• Time-resolved investigation of photocatalytic allene deracemization with kinetic modeling and force-field-based molecular dynamics

  2026 The Journal of Chemical Physics article Chemistry Photochemistry and Electron Transfer Studies Open access

  0

  citations
• Exploring Conformational Transitions of Adenine RNA Dimer via Machine Learning Potentials

  2026 Journal of Chemical Theory and Computation article Biochemistry, Genetics and Molecular Biology RNA and protein synthesis mechanisms Open access

  0

  citations
• Exploring Conformational Transitions of RNA Dimers via Machine Learning Potentials

  2026 bioRxiv (Cold Spring Harbor Laboratory) preprint Biochemistry, Genetics and Molecular Biology RNA and protein synthesis mechanisms Open access

  0

  citations
• Advancing density functional tight-binding method for large organic molecules through equivariant neural networks

  2026 Physical Chemistry Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

  9

  citations
• π‐Electron Donation at the Sulfoximidoyl Nitrogen Atom

  2025 Angewandte Chemie International Edition article Chemistry Synthesis and Catalytic Reactions Open access

  2

  citations
• π‐Electron Donation at the Sulfoximidoyl Nitrogen Atom

  2025 Angewandte Chemie article Chemistry Synthesis and Catalytic Reactions Open access

  0

  citations
• Tomographic identification of all molecular orbitals in a wide binding-energy range

  2025 Physical review. B./Physical review. B article Physics and Astronomy Advanced Chemical Physics Studies Open access

  3

  citations
• 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
• On the Effect of Donor Strength on the Photoluminescence Performance in Mono‐Substituted N‐Donor Triarylmethyl Radicals

  2024 Advanced Optical Materials article Engineering Organic Light-Emitting Diodes Research Open access

  17

  citations
• The electrocatalytic activity for the hydrogen evolution reaction on alloys is determined by element-specific adsorption sites rather than d-band properties

  2024 Physical Chemistry Chemical Physics article Energy Electrocatalysts for Energy Conversion Open access

  21

  citations
• Quantum Chemical Similarities of Bonding in Polyiodides and Phase-Change Materials

  2023 Inorganic Chemistry article Chemistry Crystallography and molecular interactions

  15

  citations
• On the Effect of Donor Strength on the Photoluminescence Performance in Mono-substituted N-Donor Triarylmethyl Radicals

  2023 ChemRxiv preprint Engineering Organic Light-Emitting Diodes Research Open access cited by 1 patent

  2

  citations
• On the Effect of Donor Strength on the Photoluminescence Performance in Mono-substituted N-Donor Triarylmethyl Radicals

  2023 ChemRxiv preprint Engineering Organic Light-Emitting Diodes Research Open access

  1

  citations
• Hubbard U parameters for transition metals from first principles

  2022 Physical review. B./Physical review. B article Physics and Astronomy Advanced Chemical Physics Studies

  154

  citations
• Fast All-Electron Hybrid Functionals and Their Application to Rare-Earth Iron Garnets

  2022 Frontiers in Materials article Physics and Astronomy Advanced Chemical Physics Studies Open access

  7

  citations
• Properties of the Pt(111)/electrolyte electrochemical interface studied with a hybrid DFT–solvation approach

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

  33

  citations
• IR Spectroscopic Characterization of H 2 Adsorption on Cationic Cu n + ( n = 4–7) Clusters

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

  34

  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
• Supplementary material to "Analysis of the electronic asymmetry of the primary electron donor of photosystem I of Spirodela oligorrhiza by photo-CIDNP solid-state NMR"

  2020 supplementary-materials Chemistry Advanced NMR Techniques and Applications Open access

  0

  citations

20 results