Electronic structure calculations on workstation computers: The program system turbomole

• Acceleration of Semiempirical Electronic Structure Theory Calculations on Consumer-Grade GPUs Using Mixed-Precision Density Matrix Purification

  2025 Journal of Chemical Theory and Computation article Physics and Astronomy Advanced Chemical Physics Studies Open access

  3

  citations
• An Efficient Exciton Coupling Scheme Based on Simplified Time-Dependent Density Functional Theory

  2025 Journal of Chemical Theory and Computation article Physics and Astronomy Advanced Chemical Physics Studies Open access

  1

  citations
• Solutions of Carboxymethylcellulose with Organic Counterions (I): The Influence of Counterion Properties on the Polymer Structure and Solubility

  2025 Macromolecules article Chemistry Electrostatics and Colloid Interactions Open access

  5

  citations
• On the performance of DFT/MRCI for singlet–triplet gaps and emission energies of thermally activated delayed fluorescence molecules

  2025 Physical Chemistry Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

  1

  citations
• Hot Exciton versus Hot Exciplex TADF Mechanism – Effect of the Donor‐Acceptor Functionalization Pattern on Anthracene‐based Emitters

  2024 ChemPhotoChem article Engineering Organic Light-Emitting Diodes Research Open access

  11

  citations
• Polar covalent apex‐base bonding in borapyramidanes probed by solid‐state NMR and DFT calculations

  2023 Chemistry - A European Journal article Chemistry Organoboron and organosilicon chemistry Open access

  6

  citations
• Spectroscopic glimpses of the transition state of ATP hydrolysis trapped in a bacterial DnaB helicase

  2021 Nature Communications article Chemistry Advanced NMR Techniques and Applications Open access

  22

  citations
• CAT-COSMO-CAMPD: Integrated in silico design of catalysts and processes based on quantum chemistry

  2021 Computers & Chemical Engineering article Environmental Science Chemistry and Chemical Engineering Open access

  11

  citations
• Reaction Mechanisms and Rate Constants of Auto‐Catalytic Urethane Formation and Cleavage Reactions

  2021 ChemistryOpen article Chemistry Chemical Reaction Mechanisms Open access cited by 1 patent

  25

  citations
• Encapsulation of Au55 Clusters within Surface-Supported Metal–Organic Frameworks for Catalytic Reduction of 4-Nitrophenol

  2020 ACS Applied Nano Materials article Chemistry Nanomaterials for catalytic reactions

  17

  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
• Rx‐COSMO‐CAMPD: Enhancing Reactions by Integrated Computer‐Aided Design of Solvents and Processes based on Quantum Chemistry

  2020 Chemie Ingenieur Technik article Engineering Process Optimization and Integration Open access

  19

  citations
• Formation of COMs through CO hydrogenation on interstellar grains

  2020 Springer Link (Chiba Institute of Technology) article Physics and Astronomy Astrophysics and Star Formation Studies Open access

  49

  citations

13 results