✦ LIBER ✦

Solvent effects on optical properties of molecules: A combined time-dependent density functional theory/effective fragment potential approach

✍ Scribed by Yoo, Soohaeng; Zahariev, Federico; Sok, Sarom; Gordon, Mark S.

Book ID: 111890899
Publisher: American Institute of Physics
Year: 2008
Tongue: English
Weight: 508 KB
Volume: 129
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.2992049

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Implementation of the analytic energy gr

Implementation of the analytic energy gradient for the combined time-dependent density functional theory∕effective fragment potential method: Application to excited-state molecular dynamics simulations

✍ Minezawa, Noriyuki; De Silva, Nuwan; Zahariev, Federico; Gordon, Mark S. 📂 Article 📅 2011 🏛 American Institute of Physics 🌐 English ⚖ 740 KB

Solvent Effect on the NMR Chemical Shiel

Solvent Effect on the NMR Chemical Shieldings in Water Calculated by a Combination of Molecular Dynamics and Density Functional Theory

✍ Dr. Vladimir G. Malkin; Dr. Olga L. Malkina; Dr. Gerold Steinebrunner; Dr. Hansp 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 699 KB

The solvent effect on the NMR chemical shielding in liquid water is calculated from a combination of molecular dynamics simulations and quantum chemical calculations for protons and 1 7 0 . The simulations are performed with three different potentials, ab initio as well as empirical ones, to study t

Torsional effects on excitation energies

Torsional effects on excitation energies of thiophene derivatives induced by β-substituents: Comparison between time-dependent density functional theory and approximated coupled cluster approaches

✍ M. Piacenza; F. Della Sala; E. Fabiano; T. Maiolo; G. Gigli 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 244 KB

## Abstract The influence of methyl or phenyl substitution in β‐position of dioxygenated terthiophene and diphenylthiophene on the optical properties is investigated by first‐principles calculations. We compare the approximated singles and doubles coupled cluster (CC2) approach with time‐dependent

Conformational properties of a model ala

Conformational properties of a model alanyl dipeptide and of alanine-derived oligopeptides: Effects of solvation in water and in organic solvents—A combined SIBFA/continuum reaction field, ab initio self-consistent field, and density functional theory investigation

✍ Nohad Gresh; Gilles Tiraboschi; Dennis R. Salahub 📂 Article 📅 1998 🏛 Wiley (John Wiley & Sons) 🌐 English ⚖ 286 KB 👁 2 views

A f/c conformational energy map of a model alanyl dipeptide is first drawn using the SIBFA (Sum of Interactions Between Fragments Ab initio computed) procedure [N. Gresh, P. Claverie and A.