| 1 |
Hartree-Fock and density functional theory ab initio calculation of optical rotation using GIAOs: Basis set dependence
Cheeseman JR, Frisch MJ, Devlin FJ, Stephens PJ
Journal of Physical Chemistry A, 104(5), 1039, 2000 |
| 2 |
The calculation of accurate O-17 hyperfine coupling constants in the hydroxyl radical : A difficult problem for current quantum chemical methods
Wetmore SD, Eriksson LA, Boyd RJ
Journal of Chemical Physics, 109(21), 9451, 1998 |
| 3 |
Coordination of NO2 to alkaline-earth metals. A theoretical study
Rodriguez-Santiago L, Sodupe M, Branchadell V
Journal of Physical Chemistry A, 102(3), 630, 1998 |
| 4 |
An Ab-Initio Mo Study on Structures and Energetics of C3H-, C3H, and C3H+
Ikuta S
Journal of Chemical Physics, 106(11), 4536, 1997 |
| 5 |
Density-Functional Theory Investigation of Hyperfine Coupling-Constants in Peroxyl Radicals
Wetmore SD, Boyd RJ, Eriksson LA
Journal of Chemical Physics, 106(18), 7738, 1997 |
| 6 |
Model Potentials for Main-Group Elements Li Through RN
Sakai Y, Miyoshi E, Klobukowski M, Huzinaga S
Journal of Chemical Physics, 106(19), 8084, 1997 |
| 7 |
Assessment of Procedures for Calculating Radical Hyperfine Structures
Gauld JW, Eriksson LA, Radom L
Journal of Physical Chemistry A, 101(7), 1352, 1997 |
| 8 |
Contracted Gaussian-Type Basis Functions Revisited
Tatewaki H, Koga T
Journal of Chemical Physics, 104(21), 8493, 1996 |
| 9 |
A Comparison of Variational and Coupled-Cluster Calculations of Molecular-Properties - The Polarizabilities of BeO, 1-Sigma(+)(G), and C-2, 1-Sigma(+)(G), (3)Pi(U), and 3-Sigma(-)(G)
Parasuk V, Neogrady P, Lischka H, Urban M
Journal of Physical Chemistry, 100(15), 6325, 1996 |
| 10 |
Characterization of Electronic-Structure in Molecules by One-Center Expansion Techniques - No 3-Center 4-Electron Bond in Pf5
Haser M
Journal of the American Chemical Society, 118(31), 7311, 1996 |
