| 1 |
Theoretical Investigation of the Potential-Energy Surface for the Nh2+no Reaction via Density-Functional Theory and Ab-Initio Molecular Electronic-Structure Theory
Diau EW, Smith SC
Journal of Chemical Physics, 106(22), 9236, 1997 |
| 2 |
Stationary-Points on the Lowest Doublet and Quartet Hypersurfaces of the N-3 Radical - A Comparison of Molecular-Orbital and Density-Functional Approaches
Wasilewski J
Journal of Chemical Physics, 105(24), 10969, 1996 |
| 3 |
Comparison Between Optimized Geometries and Vibrational Frequencies Calculated by the DFT Methods
Elazhary AA, Suter HU
Journal of Physical Chemistry, 100(37), 15056, 1996 |
| 4 |
Density-Functional Theory Prediction of the Relative Energies and Isotope Effects for the Concerted and Stepwise Mechanisms of the Diels-Alder Reaction of Butadiene and Ethylene
Goldstein E, Beno B, Houk KN
Journal of the American Chemical Society, 118(25), 6036, 1996 |
| 5 |
Density-Functional Calculations on First-Row Transition-Metals
Russo TV, Martin RL, Hay PJ
Journal of Chemical Physics, 101(9), 7729, 1994 |
