DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)

• 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
• Steric Induced Inhibition of Serine β–Lactamase Catalyzed Hydrolysis

  2026 ChemPhysChem article Biochemistry, Genetics and Molecular Biology Antibiotic Resistance in Bacteria

  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
• A symmetry-preserving and transferable representation for learning the Kohn–Sham density matrix

  2026 Digital Discovery article Materials Science Machine Learning in Materials Science Open access

  1

  citations
• CREST—A program for the exploration of low-energy molecular chemical space

  2024 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access cited by 2 patents

  573

  citations
• Automated assessment of redox potentials for dyes in dye-sensitized photoelectrochemical cells

  2021 Physical Chemistry Chemical Physics article Energy TiO2 Photocatalysis and Solar Cells Open access

  8

  citations
• Analysis of the electronic structure of the primary electron donor of photosystem I of Spirodela oligorrhiza by photochemically induced dynamic nuclear polarization (photo-CIDNP) solid-state nuclear magnetic resonance (NMR)

  2020 Magnetic Resonance article Biochemistry, Genetics and Molecular Biology Photosynthetic Processes and Mechanisms Open access

  10

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

  2020 preprint Biochemistry, Genetics and Molecular Biology Photosynthetic Processes and Mechanisms Open access

  1

  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
• Systematic Computational Design and Optimization of Light Absorbing Dyes

  2020 The Journal of Physical Chemistry A article Energy TiO2 Photocatalysis and Solar Cells Open access

  12

  citations

11 results