| GFN2-xTB—An accurate and broadly parametrized self-consistent tight-binding quantum chemical method with multipole electrostatics and density-dependent dispersion contributions C Bannwarth, S Ehlert, S Grimme Journal of chemical theory and computation 15 (3), 1652-1671, 2019 | 2980 | 2019 |
| A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for … S Grimme, C Bannwarth, P Shushkov Journal of Chemical Theory and Computation 13 (5), 1989-2009, 2017 | 1693 | 2017 |
| Dispersion-corrected mean-field electronic structure methods S Grimme, A Hansen, JG Brandenburg, C Bannwarth Chemical reviews 116 (9), 5105-5154, 2016 | 1465 | 2016 |
| 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 | 1380* | 2021 |
| A generally applicable atomic-charge dependent London dispersion correction E Caldeweyher, S Ehlert, A Hansen, H Neugebauer, S Spicher, ... The Journal of Chemical Physics 150 (15), 154122, 2019 | 1241 | 2019 |
| Extension of the D3 dispersion coefficient model E Caldeweyher, C Bannwarth, S Grimme The Journal of Chemical Physics 147 (3), 034112, 2017 | 1051 | 2017 |
| Consistent structures and interactions by density functional theory with small atomic orbital basis sets S Grimme, JG Brandenburg, C Bannwarth, A Hansen The Journal of Chemical Physics 143 (5), 054107, 2015 | 861 | 2015 |
| B97-3c: A revised low-cost variant of the B97-D density functional method JG Brandenburg, C Bannwarth, A Hansen, S Grimme The Journal of Chemical Physics 148 (6), 064104, 2018 | 647 | 2018 |
| A simplified time-dependent density functional theory approach for electronic ultraviolet and circular dichroism spectra of very large molecules C Bannwarth, S Grimme Computational and Theoretical Chemistry 1040, 45-53, 2014 | 291 | 2014 |
| TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics S Seritan, C Bannwarth, BS Fales, EG Hohenstein, CM Isborn, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 11 (2), e1494, 2021 | 290 | 2021 |
| Catalytic deracemization of chiral allenes by sensitized excitation with visible light A Hölzl-Hobmeier, A Bauer, AV Silva, SM Huber, C Bannwarth, T Bach Nature 564 (7735), 240-243, 2018 | 236 | 2018 |
| Combinations of Ethers and B(C6F5)3 Function as Hydrogenation Catalysts LJ Hounjet, C Bannwarth, CN Garon, CB Caputo, S Grimme, DW Stephan Angewandte Chemie International Edition 52 (29), 7492-7495, 2013 | 235 | 2013 |
| 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 | 203* | 2017 |
| Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB) S Grimme, C Bannwarth The Journal of Chemical Physics 145 (5), 054103, 2016 | 172 | 2016 |
| Enantiotopos‐Selective C–H Oxygenation Catalyzed by a Supramolecular Ruthenium Complex JR Frost, SM Huber, S Breitenlechner, C Bannwarth, T Bach Angewandte Chemie International Edition 54 (2), 691-695, 2015 | 138* | 2015 |
| TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units S Seritan, C Bannwarth, BS Fales, EG Hohenstein, ... The Journal of Chemical Physics 152 (22), 224110, 2020 | 135 | 2020 |
| An Octanuclear Metallosupramolecular Cage Designed To Exhibit Spin‐Crossover Behavior N Struch, C Bannwarth, TK Ronson, Y Lorenz, B Mienert, N Wagner, ... Angewandte Chemie International Edition 56 (18), 4930-4935, 2017 | 106* | 2017 |
| Enantiomerically Pure [M6L12] or [M12L24] Polyhedra from Flexible Bis (Pyridine) Ligands C Gütz, R Hovorka, C Klein, QQ Jiang, C Bannwarth, M Engeser, ... Angewandte Chemie International Edition 53, 1693-1698, 2014 | 102* | 2014 |
| 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 | 101 | 2024 |
| The thermochemistry of London dispersion‐driven transition metal reactions: Getting the ‘right answer for the right reason’ A Hansen, C Bannwarth, S Grimme, P Petrović, C Werlé, JP Djukic ChemistryOpen 3 (5), 177-189, 2014 | 97 | 2014 |
Stefan GrimmeProfessor Universität Bonnכתובת אימייל מאומתת בדומיין thch.uni-bonn.de
