Calculation of NMR and EPR Parameters M Kaupp, M Buhl, VG Malkin
Wiley, 2004
1126 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
762 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
695 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
440 1998 The DFT route to NMR chemical shifts M Bühl, M Kaupp, OL Malkina, VG Malkin
Journal of computational chemistry 20 (1), 91-105, 1999
347 1999 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
346 2008 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
341 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
256 2013 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
235 2008 The Question of bending of the Alkaline Earth Dihalides MX M Kaupp, P Schleyer, H Stoll, H Preuss
227 1991 The highest oxidation states of the transition metal elements S Riedel, M Kaupp
Coordination Chemistry Reviews 253 (5-6), 606-624, 2009
225 2009 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
207 2009 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
206 2014 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
206 2002 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
196 2007 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
188 2005 “Non‐VSEPR” Structures and Bonding in d0 Systems M Kaupp
Angewandte Chemie International Edition 40 (19), 3534-3565, 2001
180 2001 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
179 2000 Ab Initio study of structures and stabilities of substituted lead compounds. Why is inorganic lead chemistry dominated by PbII but organolead chemistry by PbIV? M Kaupp, PR Schleyer
Journal of the American Chemical Society 115 (3), 1061-1073, 1993
154 1993 
Michael BuehlSt AndrewsBestätigte E-Mail-Adresse bei st-andrews.ac.uk
