| 1 |
Determination of molecular structure in solution using vibrational circular dichroism spectroscopy: the supramolecular tetramer of S-2,2'-dimethyl-biphenyl-6,6'-dicarboxylic acid
Urbanova M, Setnicka V, Devlin FJ, Stephens PJ
Journal of the American Chemical Society, 127(18), 6700, 2005 |
| 2 |
Determination of the absolute configuration of [3(2)](1,4) barrelenophanedicarbonitrile using concerted time-dependent density functional theory calculations of optical rotation and electronic circular dichroism
Stephens PJ, McCann DM, Devlin FJ, Cheeseman JR, Frisch MJ
Journal of the American Chemical Society, 126(24), 7514, 2004 |
| 3 |
Coupled-cluster calculations of optical rotation
Ruud K, Stephens PJ, Devlin FJ, Taylor PR, Cheeseman JR, Frisch MJ
Chemical Physics Letters, 373(5-6), 606, 2003 |
| 4 |
Polarizable continuum model (PCM) calculations of solvent effects on optical rotations of chiral molecules
Mennucci B, Tomasi J, Cammi R, Cheeseman JR, Frisch MJ, Devlin FJ, Gabriel S, Stephens PJ
Journal of Physical Chemistry A, 106(25), 6102, 2002 |
| 5 |
Conformational analysis using infrared and vibrational circular dichroism spectroscopies: The chiral cyclic sulfoxides 1-thiochroman-4-one S-oxide, 1-thiaindan S-oxide and 1-thiochroman S-oxide
Devlin FJ, Stephens PJ
Journal of Physical Chemistry A, 106(44), 10510, 2002 |
| 6 |
Calculation of optical rotation using density functional theory
Stephens PJ, Devlin FJ, Cheeseman JR, Frisch MJ
Journal of Physical Chemistry A, 105(22), 5356, 2001 |
| 7 |
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 |
| 8 |
Conformations of chiral molecules in solution: Ab initio vibrational absorption and circular dichroism studies of 4,4a,5,6,7,8-hexahydro-4a-methyl-2(3H)-naphthalenone and 3,4,8,8a-tetrahydro-8a-methyl-1,6(2H,7H)-naphthalenedione
Aamouche A, Devlin FJ, Stephens PJ
Journal of the American Chemical Society, 122(30), 7358, 2000 |
| 9 |
Structure, vibrational absorption and circular dichroism spectra, and absolute configuration of Troger's Base
Aamouche A, Devlin FJ, Stephens PJ
Journal of the American Chemical Society, 122(10), 2346, 2000 |
| 10 |
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 |
