| Automated molecular cluster growing for explicit solvation by efficient force field and tight binding methods S Spicher, C Plett, P Pracht, A Hansen, S Grimme Journal of Chemical Theory and Computation 18 (5), 3174-3189, 2022 | 92 | 2022 |
| CREST—A program for the exploration of low-energy molecular chemical space P Pracht, S Grimme, C Bannwarth, F Bohle, S Ehlert, G Feldmann, ... The Journal of Chemical Physics 160 (11), 2024 | 79 | 2024 |
| Automated and efficient generation of general molecular aggregate structures C Plett, S Grimme Angewandte Chemie International Edition 62 (4), e202214477, 2023 | 31 | 2023 |
| ONIOM meets xtb: efficient, accurate, and robust multi-layer simulations across the periodic table C Plett, A Katbashev, S Ehlert, S Grimme, M Bursch Physical Chemistry Chemical Physics 25 (27), 17860-17868, 2023 | 15 | 2023 |
| Conformational energies of biomolecules in solution: Extending the MPCONF196 benchmark with explicit water molecules C Plett, S Grimme, A Hansen Journal of Computational Chemistry 45 (7), 419-429, 2024 | 12 | 2024 |
| Improving Quantum Chemical Solvation Models by Dynamic Radii Adjustment for Continuum Solvation (DRACO) C Plett, M Stahn, M Bursch, JM Mewes, S Grimme The Journal of Physical Chemistry Letters 15 (9), 2462-2469, 2024 | 12 | 2024 |
| Overview on Building Blocks and Applications of Efficient and Robust Extended Tight Binding A Katbashev, M Stahn, T Rose, V Alizadeh, M Friede, C Plett, P Steinbach, ... | | 2024 |
| Toward Reliable Conformational Energies of Amino Acids and Dipeptides─ The DipCONFS Benchmark and DipCONL Datasets C Plett, S Grimme, A Hansen Journal of Chemical Theory and Computation 20 (18), 8329-8339, 2024 | | 2024 |
