Authors:
Malkina, OL
Hricovini, M
Bizik, F
Malkin, VG
Citation: Ol. Malkina et al., Chemical shifts and spin-spin coupling constants in Me alpha-D-xylopyranoside: A DFT approach, J PHYS CH A, 105(40), 2001, pp. 9188-9195
Authors:
Vaara, J
Malkina, OL
Stoll, H
Malkin, VG
Kaupp, M
Citation: J. Vaara et al., Study of relativistic effects on nuclear shieldings using density-functional theory and spin-orbit pseudopotentials, J CHEM PHYS, 114(1), 2001, pp. 61-71
Authors:
Grossmann, G
Scheller, D
Malkina, OL
Malkin, VG
Zahn, G
Schmitt, H
Haeberlen, U
Citation: G. Grossmann et al., Experimental and theoretical P-31 and Se-77 nuclear magnetic shielding tensors for bis(dineopentoxyphosphorothioyl) diselenide, SOL ST NUCL, 17(1-4), 2000, pp. 22-38
Authors:
Malkina, OL
Vaara, J
Schimmelpfennig, B
Munzarova, M
Malkin, VG
Kaupp, M
Citation: Ol. Malkina et al., Density functional calculations of electronic g-tensors using spin-orbit pseudopotentials and mean-field all-electron spin-orbit operators, J AM CHEM S, 122(38), 2000, pp. 9206-9218
Citation: M. Kaupp et al., The role of pi-type nonbonding orbitals for spin-orbit induced NMR chemical shifts: DFT study of C-13 and F-19 shifts in the series CF3IFn (n=0, 2, 4, 6), J COMPUT CH, 20(12), 1999, pp. 1304-1313
Citation: M. Kaupp et Vg. Malkin, Special issue - Quantum chemical calculations of NMR and EPR parameters - Foreword, J COMPUT CH, 20(12), 1999, pp. V-VII
Authors:
Cromp, B
Carrington, T
Salahub, DR
Malkina, OL
Malkin, VG
Citation: B. Cromp et al., Effect of rotation and vibration on nuclear magnetic resonance chemical shifts: Density functional theory calculations, J CHEM PHYS, 110(15), 1999, pp. 7153-7159