| 81 |
Density functional study of O-17 NMR chemical shift and nuclear quadrupole coupling tensors in oxyheme model complexes
Kaupp M, Rovira C, Parrinello M
Journal of Physical Chemistry B, 104(21), 5200, 2000 |
| 82 |
Density functional calculations of electronic g-tensors using spin-orbit pseudopotentials and mean-field all-electron spin-orbit operators
Malkina OL, Vaara J, Schimmelpfennig B, Munzarova M, Malkin VG, Kaupp M
Journal of the American Chemical Society, 122(38), 9206, 2000 |
| 83 |
Mechanisms of EPR hyperfine coupling in transition metal complexes
Munzarova ML, Kubacek P, Kaupp M
Journal of the American Chemical Society, 122(48), 11900, 2000 |
| 84 |
The PI4+ cation has an extremely large negative P-31 nuclear magnetic resonance chemical shift, due to spin-orbit coupling: A quantum-chemical prediction and its confirmation by solid-state nuclear magnetic resonance spectroscopy
Kaupp M, Aubauer C, Engelhardt G, Klapotke TM, Malkina OL
Journal of Chemical Physics, 110(8), 3897, 1999 |
| 85 |
A critical validation of density functional and coupled-cluster approaches for the calculation of EPR hyperfine coupling constants in transition metal complexes
Munzarova M, Kaupp M
Journal of Physical Chemistry A, 103(48), 9966, 1999 |
| 86 |
Density functional analysis of C-13 and H-1 chemical shifts and bonding in mercurimethanes and organomercury hydrides: The role of scalar relativistic, spin-orbit, and substituent effects
Kaupp M, Malkina OL
Journal of Chemical Physics, 108(9), 3648, 1998 |
| 87 |
Solid-state nuclear magnetic resonance spectroscopic and quantum chemical investigation of C-13 and O-17 chemical shift tensors, O-17 nuclear quadrupole coupling tensors, and bonding in transition-metal carbonyl complexes and clusters
Salzmann R, Kaupp M, McMahon MT, Oldfield E
Journal of the American Chemical Society, 120(19), 4771, 1998 |
| 88 |
The Calculation of O-17 Chemical Shielding in Transition-Metal Oxo Complexes .1. Comparison of DFT and Ab-Initio Approaches, and Mechanisms of Relativity-Induced Shielding
Kaupp M, Malkina OL, Malkin VG
Journal of Chemical Physics, 106(22), 9201, 1997 |
| 89 |
The Structure of Hexamethyltungsten, W(CH3)(6) - Distorted Trigonal Prismatic with C-3 Symmetry
Kaupp M
Journal of the American Chemical Society, 118(12), 3018, 1996 |
| 90 |
The Structure of Xef6 and of Compounds Isoelectronic with It - A Challenge to Computational Chemistry and to the Qualitative Theory of the Chemical-Bond
Kaupp M, Vanwullen C, Franke R, Schmitz F, Kutzelnigg W
Journal of the American Chemical Society, 118(47), 11939, 1996 |
