Now showing items 1-3 of 3
Electronic properties of silole-based organic semiconductors
(Georgia Institute of Technology, 2004-11)
We report on a detailed quantum-chemical study of the geometric structure and electronic properties of 2,5-bis(6′-(2′,2″-bipyridyl))-1,1-dimethyl-3,4-diphenylsilole (PyPySPyPy) and 2,5-di- (3-biphenyl)-1,1-dimethyl-3,4-d ...
Density fitting and Cholesky decomposition approximations in symmetry-adapted perturbation theory: Implementation and application to probe the nature of π-π interactions in linear acenes
(Georgia Institute of Technology, 2010-05)
Density fitting (DF) approximations have been used to increase the efficiency of several quantum mechanical methods. In this work, we apply DF and a related approach, Cholesky decomposition (CD), to wave function-based ...
A multimode analysis of the gas-phase photoelectron spectra in oligoacenes
(Georgia Institute of Technology, 2004-04)
We present a multimode vibrational analysis of the gas-phase ultraviolet photoelectron spectra of the first ionization in anthracene, tetracene, and pentacene, using electron-vibration constants computed at the density ...