| Automated exploration of the low-energy chemical space with fast quantum chemical methods P Pracht, F Bohle, S Grimme Physical Chemistry Chemical Physics 22 (14), 7169-7192, 2020 | 1208 | 2020 |
| Extended tight‐binding quantum chemistry methods C Bannwarth, E Caldeweyher, S Ehlert, A Hansen, P Pracht, J Seibert, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 11 (2), e1493, 2021 | 875 | 2021 |
| Fully automated quantum‐chemistry‐based computation of spin–spin‐coupled nuclear magnetic resonance spectra S Grimme, C Bannwarth, S Dohm, A Hansen, J Pisarek, P Pracht, ... Angewandte Chemie International Edition 56 (46), 14763-14769, 2017 | 178 | 2017 |
| Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules S Grimme, F Bohle, A Hansen, P Pracht, S Spicher, M Stahn The Journal of Physical Chemistry A 125 (19), 4039-4054, 2021 | 127 | 2021 |
| A robust non-self-consistent tight-binding quantum chemistry method for large molecules P Pracht, E Caldeweyher, S Ehlert, S Grimme | 116 | 2019 |
| Calculation of absolute molecular entropies and heat capacities made simple P Pracht, S Grimme Chemical science 12 (19), 6551-6568, 2021 | 106 | 2021 |
| Theoretical study on conformational energies of transition metal complexes M Bursch, A Hansen, P Pracht, JT Kohn, S Grimme Physical Chemistry Chemical Physics 23 (1), 287-299, 2021 | 62 | 2021 |
| Automated and efficient quantum chemical determination and energetic ranking of molecular protonation sites P Pracht, CA Bauer, S Grimme Journal of computational chemistry 38 (30), 2618-2631, 2017 | 59 | 2017 |
| High accuracy quantum-chemistry-based calculation and blind prediction of macroscopic pKa values in the context of the SAMPL6 challenge P Pracht, R Wilcken, A Udvarhelyi, S Rodde, S Grimme Journal of Computer-Aided Molecular Design 32, 1139-1149, 2018 | 55 | 2018 |
| 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 | 54 | 2022 |
| Comprehensive Assessment of GFN Tight-Binding and Composite Density Functional Theory Methods for Calculating Gas-Phase Infrared Spectra P Pracht, DF Grant, S Grimme Journal of Chemical Theory and Computation 16 (11), 7044-7060, 2020 | 40 | 2020 |
| Vollautomatisierte quantenchemische Berechnung von Spin‐Spin‐gekoppelten magnetischen Kernspinresonanzspektren S Grimme, C Bannwarth, S Dohm, A Hansen, J Pisarek, P Pracht, ... Angewandte Chemie 129 (46), 14958-14964, 2017 | 25 | 2017 |
| Efficient Quantum-Chemical Calculations of Acid Dissociation Constants from Free-Energy Relationships P Pracht, S Grimme The Journal of Physical Chemistry A 125 (25), 5681-5692, 2021 | 22 | 2021 |
| Multifaceted View on the Mechanism of a Photochemical Deracemization Reaction RJ Kutta, J Großkopf, N van Staalduinen, A Seitz, P Pracht, ... Journal of the American Chemical Society 145 (4), 2354-2363, 2023 | 17 | 2023 |
| Towards understanding solvation effects on the conformational entropy of non-rigid molecules J Gorges, S Grimme, A Hansen, P Pracht Physical Chemistry Chemical Physics 24 (20), 12249-12259, 2022 | 16 | 2022 |
| Fast Screening of Minimum Energy Crossing Points with Semiempirical Tight-Binding Methods P Pracht, C Bannwarth Journal of Chemical Theory and Computation 18 (10), 6370-6385, 2022 | 7 | 2022 |
| Exploring energy landscapes for solid-state systems with variable cells at the extended tight-binding level P Pracht, JWR Morgan, DJ Wales The Journal of Chemical Physics 159 (6), 2023 | 4 | 2023 |
| High-Throughput Non-targeted Chemical Structure Identification Using Gas-Phase Infrared Spectra E Karunaratne, DW Hill, P Pracht, JA Gascón, S Grimme, DF Grant Analytical Chemistry 93 (30), 10688-10696, 2021 | 4 | 2021 |
| 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 | 3 | 2024 |
| Finding Excited-State Minimum Energy Crossing Points on a Budget: Non-Self-Consistent Tight-Binding Methods P Pracht, C Bannwarth The Journal of Physical Chemistry Letters 14 (19), 4440-4448, 2023 | 3 | 2023 |
Stefan GrimmeProfessor Universität BonnBestätigte E-Mail-Adresse bei thch.uni-bonn.de
