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Results: 1-10 |
Results: 10
Chemical shifts and spin-spin coupling constants in Me alpha-D-xylopyranoside: A DFT approach
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
Reaction of iodoform and isopropyl grignard reagent revisited
Authors: Hoffmann, RW Muller, M Menzel, K Gschwind, R Schwerdtfeger, P Malkina, OL Malkin, VG
Citation: Rw. Hoffmann et al., Reaction of iodoform and isopropyl grignard reagent revisited, ORGANOMETAL, 20(25), 2001, pp. 5310-5313
Study of relativistic effects on nuclear shieldings using density-functional theory and spin-orbit pseudopotentials
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
Experimental and theoretical P-31 and Se-77 nuclear magnetic shielding tensors for bis(dineopentoxyphosphorothioyl) diselenide
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
Nuclear scalar spin-spin couplings and geometries of hydrogen bonds
Authors: Benedict, H Shenderovich, IG Malkina, OL Malkin, VG Denisov, GS Golubev, NS Limbach, HH
Citation: H. Benedict et al., Nuclear scalar spin-spin couplings and geometries of hydrogen bonds, J AM CHEM S, 122(9), 2000, pp. 1979-1988
Density functional calculations of electronic g-tensors using spin-orbit pseudopotentials and mean-field all-electron spin-orbit operators
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
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)
Authors: Kaupp, M Malkina, OL Malkin, VG
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
Special issue - Quantum chemical calculations of NMR and EPR parameters - Foreword
Authors: Kaupp, M Malkin, VG
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
The DFT route to NMR chemical shifts
Authors: Buhl, M Kaupp, M Malkina, OL Malkin, VG
Citation: M. Buhl et al., The DFT route to NMR chemical shifts, J COMPUT CH, 20(1), 1999, pp. 91-105
Effect of rotation and vibration on nuclear magnetic resonance chemical shifts: Density functional theory calculations
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
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