| Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange F Neese, F Wennmohs, A Hansen, U Becker Chemical Physics 356 (1-3), 98-109, 2009 | 2585 | 2009 |
| A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions L Goerigk, A Hansen, C Bauer, S Ehrlich, A Najibi, S Grimme Physical Chemistry Chemical Physics 19 (48), 32184-32215, 2017 | 1546 | 2017 |
| Natural triple excitations in local coupled cluster calculations with pair natural orbitals C Riplinger, B Sandhoefer, A Hansen, F Neese The Journal of chemical physics 139 (13), 2013 | 1536 | 2013 |
| Dispersion-corrected mean-field electronic structure methods S Grimme, A Hansen, JG Brandenburg, C Bannwarth Chemical reviews 116 (9), 5105-5154, 2016 | 1280 | 2016 |
| ORCA 2.9 U Becker, D Bykov, D Ganyushin, A Hansen, R Izsak, DG Liakos, ... Max Planck Institute for Bioinorganic Chemistry, 2012 | 1188* | 2012 |
| 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 | 964 | 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 | 947 | 2019 |
| 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), 2015 | 772 | 2015 |
| Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method F Neese, F Wennmohs, A Hansen The Journal of chemical physics 130 (11), 2009 | 606 | 2009 |
| Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis F Neese, A Hansen, DG Liakos The Journal of chemical physics 131 (6), 2009 | 603 | 2009 |
| 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), 2018 | 544 | 2018 |
| 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 | 411 | 2021 |
| Best‐practice DFT protocols for basic molecular computational chemistry M Bursch, JM Mewes, A Hansen, S Grimme Angewandte Chemie International Edition 61 (42), e202205735, 2022 | 328 | 2022 |
| Comprehensive thermochemical benchmark set of realistic closed-shell metal organic reactions S Dohm, A Hansen, M Steinmetz, S Grimme, MP Checinski Journal of chemical theory and computation 14 (5), 2596-2608, 2018 | 246 | 2018 |
| A Practicable Real‐Space Measure and Visualization of Static Electron‐Correlation Effects S Grimme, A Hansen Angewandte Chemie International Edition 54 (42), 12308-12313, 2015 | 238 | 2015 |
| Accurate theoretical chemistry with coupled pair models F Neese, A Hansen, F Wennmohs, S Grimme Accounts of chemical research 42 (5), 641-648, 2009 | 209 | 2009 |
| Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals A Hansen, DG Liakos, F Neese The Journal of chemical physics 135 (21), 2011 | 203 | 2011 |
| 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 | 188* | 2017 |
| Weak molecular interactions studied with parallel implementations of the local pair natural orbital coupled pair and coupled cluster methods DG Liakos, A Hansen, F Neese Journal of Chemical Theory and Computation 7 (1), 76-87, 2011 | 166 | 2011 |
| Wiley Interdiscip C Bannwarth, E Caldeweyher, S Ehlert, A Hansen, P Pracht, J Seibert, ... Rev.: Comput. Mol. Sci 11 (2), e1493, 2021 | 152 | 2021 |
