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 | 1379 | 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 | 990 | 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 | 190 | 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 | 150 | 2021 |
Calculation of absolute molecular entropies and heat capacities made simple P Pracht, S Grimme Chemical science 12 (19), 6551-6568, 2021 | 117 | 2021 |
A robust non-self-consistent tight-binding quantum chemistry method for large molecules P Pracht, E Caldeweyher, S Ehlert, S Grimme chemrxiv.org, 2019 | 109 | 2019 |
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 | 67 | 2022 |
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 | 64 | 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 | 63 | 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 | 56 | 2018 |
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 | 43 | 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 | 23 | 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 | 20 | 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 | 18 | 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 | 16 | 2024 |
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 | 8 | 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 | 5 | 2023 |
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 | 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 |