| 1 |
Ab initio density functional theory study of the structure and vibrational spectra of cyclohexanone and its isotopomers
Devlin FJ, Stephens PJ
Journal of Physical Chemistry A, 103(4), 527, 1999 |
| 2 |
Ab-Initio Calculation of Vibrational Absorption and Circular-Dichroism Spectra - 6,8-Dioxabicyclo(3.2.1)Octane
Ashvar CS, Devlin FJ, Bak KL, Taylor PR, Stephens PJ
Journal of Physical Chemistry, 100(22), 9262, 1996 |
| 3 |
Ab-Initio Calculation of Vibrational Circular-Dichroism Spectra Using Gauge-Invariant Atomic Orbitals
Bak KL, Devlin FJ, Ashvar CS, Taylor PR, Frisch MJ, Stephens PJ
Journal of Physical Chemistry, 99(41), 14918, 1995 |
| 4 |
Ab-Initio Calculation of Vibrational Absorption and Circular-Dichroism Spectra Using Density-Functional Force-Fields - A Comparison of Local, Nonlocal, and Hybrid Density Functionals
Devlin FJ, Finley JW, Stephens PJ, Frisch MJ
Journal of Physical Chemistry, 99(46), 16883, 1995 |
| 5 |
Ab-Initio Calculations of Atomic Polar and Axial Tensors Using the Localized Orbital Local Origin (Lorg) Approach
Bak KL, Hansen AE, Stephens PJ
Journal of Physical Chemistry, 99(48), 17359, 1995 |
| 6 |
Ab-Initio Calculation of the Vibrational Magnetic Dipole-Moment
Bour P, Tam CN, Keiderling TA
Journal of Physical Chemistry, 99(51), 17810, 1995 |
| 7 |
Basis-Set Convergence of Atomic Axial Tensors Obtained from Self-Consistent-Field Calculations Using London Atomic Orbitals
Bak KL, Jorgensen P, Helgaker T, Ruud K, Jensen HJ
Journal of Chemical Physics, 100(9), 6620, 1994 |
| 8 |
Vibrational Circular-Dichroism Intensities by Ab-Initio 2nd-Order Moller-Plesset Vibronic Coupling Theory
Yang DY, Rauk A
Journal of Chemical Physics, 100(11), 7995, 1994 |
| 9 |
Ab-Initio Calculation of Vibrational Absorption and Circular-Dichroism Spectra Using Density-Functional Force-Fields
Stephens PJ, Devlin FJ, Chabalowski CF, Frisch MJ
Journal of Physical Chemistry, 98(45), 11623, 1994 |
| 10 |
Ab-Initio Calculation of Vibrational Circular-Dichroism Spectra of Chiral Natural-Products Using Mp2 Force-Fields - Camphor
Devlin FJ, Stephens PJ
Journal of the American Chemical Society, 116(11), 5003, 1994 |
