𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio simulations of the vibrational circular dichroism of coupled peptides

✍ Scribed by Bour, Petr; Keiderling, Timothy A.

Book ID
120540389
Publisher
American Chemical Society
Year
1993
Tongue
English
Weight
718 KB
Volume
115
Category
Article
ISSN
0002-7863

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Ab initio derivative calculation of vibr
Ab initio derivative calculation of vibrational circular dichroism
✍ Keiji Morokuma; Hiromu Sugeta πŸ“‚ Article πŸ“… 1987 πŸ› Elsevier Science 🌐 English βš– 303 KB

The recent formalism of Stephens for the calculation of rotational strength in vibrational circular dichroism has been implemented, exploiting the analytical derivative technique for ab initio Hartree-Fock wavefunctions.

Determination of the structure of chiral
Determination of the structure of chiral molecules using ab initio vibrational circular dichroism spectroscopy
✍ P.J. Stephens; F.J. Devlin πŸ“‚ Article πŸ“… 2000 πŸ› John Wiley and Sons 🌐 English βš– 260 KB πŸ‘ 2 views

We discuss the theoretical prediction of vibrational circular dichroism (VCD) spectra using ab initio density functional theory (DFT) and the application of this methodology to the determination of the absolute configurations and conformations of chiral molecules.