| 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 |
| Extension of the D3 dispersion coefficient model E Caldeweyher, C Bannwarth, S Grimme The Journal of chemical physics 147 (3), 2017 | 779 | 2017 |
| 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 |
| London dispersion enables the shortest intermolecular hydrocarbon H··· H contact S Rösel, H Quanz, C Logemann, J Becker, E Mossou, ... Journal of the American Chemical Society 139 (22), 7428-7431, 2017 | 131 | 2017 |
| 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 |
| Simplified DFT methods for consistent structures and energies of large systems E Caldeweyher, JG Brandenburg Journal of Physics: Condensed Matter 30 (21), 213001, 2018 | 65 | 2018 |
| Screened exchange hybrid density functional for accurate and efficient structures and interaction energies JG Brandenburg, E Caldeweyher, S Grimme Physical Chemistry Chemical Physics 18 (23), 15519-15523, 2016 | 64 | 2016 |
| A general intermolecular force field based on tight-binding quantum chemical calculations S Grimme, C Bannwarth, E Caldeweyher, J Pisarek, A Hansen The Journal of Chemical Physics 147 (16), 2017 | 61 | 2017 |
| Benchmarking London dispersion corrected density functional theory for noncovalent ion–π interactions S Spicher, E Caldeweyher, A Hansen, S Grimme Physical Chemistry Chemical Physics 23 (20), 11635-11648, 2021 | 36 | 2021 |
| Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules GM Ghiandoni, E Caldeweyher Scientific Reports 13 (1), 4143, 2023 | 15 | 2023 |
| Hybrid machine learning approach to predict the site selectivity of iridium-catalyzed arene borylation E Caldeweyher, M Elkin, G Gheibi, M Johansson, C Sköld, PO Norrby, ... Journal of the American Chemical Society 145 (31), 17367-17376, 2023 | 14* | 2023 |
| kallisto: A command-line interface to simplify computational modelling and the generation of atomic features E Caldeweyher Journal of Open Source Software 6 (60), 3050, 2021 | 4 | 2021 |
| An open-source framework for fast-yet-accurate calculation of quantum mechanical features E Caldeweyher, C Bauer, AS Tehrani Physical Chemistry Chemical Physics 24 (17), 10599-10610, 2022 | 3 | 2022 |
| Development and Application of London Dispersion Corrections for Electronic Structure Methods EHJ Caldeweyher Universitäts-und Landesbibliothek Bonn, 2020 | 2 | 2020 |
