TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

• Hexacoordinate Actinide(IV) Compounds: Benchmark Complexes for Magnetism and Electronic Structure Analysis

  2026 Journal of the American Chemical Society article Chemistry Radioactive element chemistry and processing Open access

  0

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

  2025 The Journal of Physical Chemistry A article Physics and Astronomy Advanced Chemical Physics Studies Open access

  24

  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
• Catalytic Upgrading of Acetaldehyde to Acetoin Using a Supported N‐Heterocyclic Carbene Catalyst

  2024 ChemSusChem article Chemistry N-Heterocyclic Carbenes in Organic and Inorganic Chemistry Open access

  2

  citations
• Combining low-cost electronic structure theory and low-cost parallel computing architecture

  2024 Physical Chemistry Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

  7

  citations
• Thermal decomposition of 1-ethyl-3-methylimidazolium acetate

  2023 Journal of Molecular Liquids article Chemical Engineering Ionic liquids properties and applications

  3

  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
• Thermal decomposition of 1-ethyl-3-methylimidazolium acetate

  2023 ChemRxiv preprint Chemical Engineering Ionic liquids properties and applications Open access

  2

  citations
• Between Elemental Match and Mismatch: From K12Ge3.5Sb6 to Salts of (Ge2Sb2)2−, (Ge4Sb12)4−, and (Ge4Sb14)4−

  2022 Angewandte Chemie International Edition article Chemistry Synthesis and characterization of novel inorganic/organometallic compounds Open access

  6

  citations
• Between Elemental Match and Mismatch: From K12Ge3.5Sb6 to Salts of (Ge2Sb2)2−, (Ge4Sb12)4−, and (Ge4Sb14)4−

  2022 Angewandte Chemie article Chemistry Synthesis and characterization of novel inorganic/organometallic compounds Open access

  1

  citations
• Towards understanding solvation effects on the conformational entropy of non-rigid molecules

  2022 Physical Chemistry Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies

  34

  citations
• Influence of regioisomerism in bis(terpyridine) based exciplexes with delayed fluorescence

  2022 Journal of Materials Chemistry C article Engineering Organic Light-Emitting Diodes Research

  5

  citations
• Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCE ngine ): Automation and interoperability among computational chemistry programs

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

  52

  citations

16 results