| 1 |
An efficient approach for calculating vibrational wave functions and zero-point vibrational corrections to molecular properties of polyatomic molecules
Ruud K, Astrand PO, Taylor PR
Journal of Chemical Physics, 112(6), 2668, 2000 |
| 2 |
A study of the nitrogen NMR spectra of azoles and their solvent dependence
Jaszunski M, Mikkelsen KV, Rizzo A, Witanowski M
Journal of Physical Chemistry A, 104(7), 1466, 2000 |
| 3 |
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 |
| 4 |
Solid-state Hg-199 MAS NMR studies of mercury(II) thiocyanate complexes and related compounds. Crystal structure of Hg(SeCN)(2)
Bowmaker GA, Churakov AV, Harris RK, Howard JAK, Apperley DC
Inorganic Chemistry, 37(8), 1734, 1998 |
| 5 |
Calculation of DFT-GIAO NMR shifts with the inclusion of spin-orbit coupling
Wolff SK, Ziegler T
Journal of Chemical Physics, 109(3), 895, 1998 |
| 6 |
A theoretical study of P-31 and Mo-95 NMR chemical shifts in M(CO)(5)PR3 (M = Cr, Mo; R = H, CH3, C6H5, F, and Cl) based on density functional theory and gauge-including atomic orbitals
Ruiz-Morales Y, Ziegler T
Journal of Physical Chemistry A, 102(22), 3970, 1998 |
| 7 |
Application of optical nuclear polarization enhanced C-13 NMR
Buntkowsky G, Hoffmann W, Kupka T, Pasterna G, Jaworska M, Vieth HM
Journal of Physical Chemistry A, 102(29), 5794, 1998 |
| 8 |
First-Order One-Electron Properties in the Integral-Direct Coupled-Cluster Singles and Doubles Model
Halkier A, Koch H, Christiansen O, Jorgensen P, Helgaker T
Journal of Chemical Physics, 107(3), 849, 1997 |
| 9 |
Calculation of the G-Tensor of Electron-Paramagnetic-Resonance Spectroscopy Using Gauge-Including Atomic Orbitals and Density-Functional Theory
Schreckenbach G, Ziegler T
Journal of Physical Chemistry A, 101(18), 3388, 1997 |
| 10 |
The Calculation of Se-77 Chemical-Shifts Using Gauge Including Atomic Orbitals and Density-Functional Theory
Schreckenbach G, Ruizmorales Y, Ziegler T
Journal of Chemical Physics, 104(21), 8605, 1996 |
