Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**

• Benchmarking crystal structure refinement: A systematic study on Hirshfeld atom refinement

  2025 Structural Dynamics article Materials Science Crystallization and Solubility Studies Open access

  7

  citations
• Ab Initio Study of the Gas‐ and Liquid‐Phase Hydrogen Abstraction From Dimethyl‐, Diethyl‐, and Ethyl–Methyl Carbonates by H${\dot{\mathrm{H}}} $ and C${\dot{\mathrm{C}}} $ H3 and Subsequent Reactions

  2025 International Journal of Chemical Kinetics article Physics and Astronomy Advanced Chemical Physics Studies Open access

  1

  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
• Overview on Building Blocks and Applications of Efficient and Robust Extended Tight Binding

  2025 The Journal of Physical Chemistry A article Engineering Manufacturing Process and Optimization

  23

  citations
• Tensor Train Optimization for Conformational Sampling of Organic Molecules

  2025 Journal of Chemical Theory and Computation article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics

  7

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

  2024 The Journal of Chemical Physics article Chemistry Various Chemistry Research Topics Open access cited by 2 patents

  571

  citations
• Kinetic Modeling of a Poly(N-vinylcaprolactam-co-glycidyl methacrylate) Microgel Synthesis: A Hybrid In Silico and Experimental Approach

  2023 Industrial & Engineering Chemistry Research article Biochemistry, Genetics and Molecular Biology Hydrogels: synthesis, properties, applications

  13

  citations

8 results