| 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 | 2140 | 2019 |
| 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 | 925* | 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), 2019 | 862 | 2019 |
| DFTB+, a software package for efficient approximate density functional theory based atomistic simulations B Hourahine, B Aradi, V Blum, F Bonafé, A Buccheri, C Camacho, ... The Journal of chemical physics 152 (12), 2020 | 758 | 2020 |
| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021 | 644 | 2021 |
| r2SCAN-3c: A “Swiss army knife” composite electronic-structure method S Grimme, A Hansen, S Ehlert, JM Mewes The Journal of Chemical Physics 154 (6), 2021 | 360 | 2021 |
| Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods S Ehlert, M Stahn, S Spicher, S Grimme J. Chem. Theory Comput. 17 (7), 4250–4261, 2021 | 224 | 2021 |
| Extension and evaluation of the D4 London-dispersion model for periodic systems E Caldeweyher, JM Mewes, S Ehlert, S Grimme Physical Chemistry Chemical Physics 22 (16), 8499-8512, 2020 | 177 | 2020 |
| Understanding and quantifying London dispersion effects in organometallic complexes M Bursch, E Caldeweyher, A Hansen, H Neugebauer, S Ehlert, S Grimme Accounts of Chemical Research 52 (1), 258-266, 2018 | 123 | 2018 |
| A robust non-self-consistent tight-binding quantum chemistry method for large molecules P Pracht, E Caldeweyher, S Ehlert, S Grimme | 116 | 2019 |
| r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications S Ehlert, U Huniar, J Ning, JW Furness, J Sun, AD Kaplan, JP Perdew, ... The Journal of Chemical Physics 154 (6), 2021 | 92 | 2021 |
| Dispersion corrected r2SCAN based global hybrid functionals: r2SCANh, r2SCAN0, and r2SCAN50 M Bursch, H Neugebauer, S Ehlert, S Grimme The Journal of Chemical Physics 156 (13), 2022 | 40 | 2022 |
| Exploring the chemical nature of super-heavy main-group elements by means of efficient plane-wave density-functional theory L Trombach, S Ehlert, S Grimme, P Schwerdtfeger, JM Mewes Physical Chemistry Chemical Physics 21 (33), 18048-18058, 2019 | 32 | 2019 |
| Workhorse minimally empirical dispersion-corrected density functional with tests for weakly bound systems: J Ning, M Kothakonda, JW Furness, AD Kaplan, S Ehlert, JG Brandenburg, ... Physical Review B 106 (7), 075422, 2022 | 29 | 2022 |
| Aggregation Behavior of a Six‐Membered Cyclic Frustrated Phosphane/Borane Lewis Pair: Formation of a Supramolecular Cyclooctameric Macrocyclic Ring System X Jie, CG Daniliuc, R Knitsch, MR Hansen, H Eckert, S Ehlert, S Grimme, ... Angewandte Chemie International Edition 58 (3), 882-886, 2019 | 27 | 2019 |
| Quantum chemistry common driver and databases (QCDB) and quantum chemistry engine (QCEngine): Automation and interoperability among computational chemistry programs DGA Smith, AT Lolinco, ZL Glick, J Lee, A Alenaizan, TA Barnes, ... The Journal of chemical physics 155 (20), 2021 | 26 | 2021 |
| The state of Fortran LJ Kedward, B Aradi, O Čertík, M Curcic, S Ehlert, P Engel, R Goswami, ... Computing in Science & Engineering 24 (2), 63-72, 2022 | 22 | 2022 |
| Conformational Energy Benchmark for Longer n-Alkane Chains S Ehlert, S Grimme, A Hansen The Journal of Physical Chemistry A 126 (22), 3521-3535, 2022 | 21 | 2022 |
| TBMaLT, a flexible toolkit for combining tight-binding and machine learning A McSloy, G Fan, W Sun, C Hölzer, M Friede, S Ehlert, NE Schütte, ... The Journal of Chemical Physics 158 (3), 2023 | 14 | 2023 |
| Calculation of improved enthalpy and entropy of vaporization by a modified partition function in quantum cluster equilibrium theory P Zaby, J Ingenmey, B Kirchner, S Grimme, S Ehlert The Journal of Chemical Physics 155 (10), 2021 | 14 | 2021 |
Stefan GrimmeProfessor Universität BonnVerified email at thch.uni-bonn.de
