| Calculation of NMR and EPR Parameters M Kaupp, M Buhl, VG Malkin Wiley, 2004 | 1165 | 2004 |
| TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations SG Balasubramani, GP Chen, S Coriani, M Diedenhofen, MS Frank, ... The Journal of chemical physics 152 (18), 2020 | 918 | 2020 |
| Pseudopotential approaches to Ca, Sr, and Ba hydrides. Why are some alkaline earth MX2 compounds bent? M Kaupp, PR Schleyer, H Stoll, H Preuss The Journal of chemical physics 94 (2), 1360-1366, 1991 | 706 | 1991 |
| How do spin–orbit‐induced heavy‐atom effects on NMR chemical shifts function? Validation of a simple analogy to spin–spin coupling by density functional theory (DFT … M Kaupp, OL Malkina, VG Malkin, P Pyykkö Chemistry–A European Journal 4 (1), 118-126, 1998 | 443 | 1998 |
| Exciton trapping in π-conjugated materials: A quantum-chemistry-based protocol applied to perylene bisimide dye aggregates RF Fink, J Seibt, V Engel, M Renz, M Kaupp, S Lochbrunner, HM Zhao, ... Journal of the American Chemical Society 130 (39), 12858-12859, 2008 | 354 | 2008 |
| The DFT route to NMR chemical shifts M Bühl, M Kaupp, OL Malkina, VG Malkin Journal of computational chemistry 20 (1), 91-105, 1999 | 351 | 1999 |
| A critical validation of density functional and coupled-cluster approaches for the calculation of EPR hyperfine coupling constants in transition metal complexes M Munzarová, M Kaupp The Journal of Physical Chemistry A 103 (48), 9966-9983, 1999 | 347 | 1999 |
| Density Functional Calculations of Electronic g-Tensors Using Spin−Orbit Pseudopotentials and Mean-Field All-Electron Spin−Orbit Operators OL Malkina, J Vaara, B Schimmelpfennig, M Munzarová, VG Malkin, ... Journal of the American Chemical Society 122 (38), 9206-9218, 2000 | 272 | 2000 |
| From bis (silylene) and bis (germylene) pincer-type nickel (II) complexes to isolable intermediates of the nickel-catalyzed Sonogashira cross-coupling reaction D Gallego, A Brück, E Irran, F Meier, M Kaupp, M Driess, JF Hartwig Journal of the American Chemical Society 135 (41), 15617-15626, 2013 | 267 | 2013 |
| The highest oxidation states of the transition metal elements S Riedel, M Kaupp Coordination Chemistry Reviews 253 (5-6), 606-624, 2009 | 238 | 2009 |
| A fully relativistic method for calculation of nuclear magnetic shielding tensors with a restricted magnetically balanced basis in the framework of the matrix Dirac–Kohn–Sham … S Komorovský, M Repiský, OL Malkina, VG Malkin, I Malkin Ondík, ... The Journal of chemical physics 128 (10), 2008 | 237 | 2008 |
| The question of bending of the alkaline earth dihalides MX2 (M= beryllium, magnesium, calcium, strontium, barium; X= fluorine, chlorine, bromine, iodine). An ab initio … M Kaupp, PR Schleyer, H Stoll, H Preuss Journal of the American Chemical Society 113 (16), 6012-6020, 1991 | 226 | 1991 |
| Quantum-chemical insights into mixed-valence systems: within and beyond the Robin–Day scheme M Parthey, M Kaupp Chemical Society Reviews 43 (14), 5067-5088, 2014 | 218 | 2014 |
| A reliable quantum-chemical protocol for the characterization of organic mixed-valence compounds M Renz, K Theilacker, C Lambert, M Kaupp Journal of the American Chemical Society 131 (44), 16292-16302, 2009 | 213 | 2009 |
| Calculation of electronic g‐tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin‐orbit operators M Kaupp, R Reviakine, OL Malkina, A Arbuznikov, B Schimmelpfennig, ... Journal of computational chemistry 23 (8), 794-803, 2002 | 207 | 2002 |
| Where is the spin? Understanding electronic structure and g-tensors for ruthenium complexes with redox-active quinonoid ligands C Remenyi, M Kaupp Journal of the American Chemical Society 127 (32), 11399-11413, 2005 | 190 | 2005 |
| Mercury Is a Transition Metal: The First Experimental Evidence for HgF4 X Wang, L Andrews, S Riedel, M Kaupp Angewandte Chemie International Edition 46 (44), 8371-8375, 2007 | 187 | 2007 |
| Mechanisms of EPR hyperfine coupling in transition metal complexes ML Munzarová, P Kubácek, M Kaupp Journal of the American Chemical Society 122 (48), 11900-11913, 2000 | 184 | 2000 |
| “Non‐VSEPR” Structures and Bonding in d0 Systems M Kaupp Angewandte Chemie International Edition 40 (19), 3534-3565, 2001 | 182 | 2001 |
| DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science AM Teale, T Helgaker, A Savin, C Adamo, B Aradi, AV Arbuznikov, ... Physical chemistry chemical physics 24 (47), 28700-28781, 2022 | 166 | 2022 |
Michael BuehlSt AndrewsVerified email at st-andrews.ac.uk