Now showing items 1-6 of 6
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 ...
Structure-property relationships for three-photon absorption in stilbene-based dipolar and quadrupolar chromophores
(Georgia Institute of Technology, 2006-07)
Based on essential-state models for three-photon absorption (3PA), we have investigated the structure-property relationships for stilbene-based dipolar and quadrupolar chromophores. The emphasis lies on the evolution of ...
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 ...
Bond contribution model for the prediction of glass transition temperature in polyphenol molecular glass resists
(Georgia Institute of Technology, 2009-11)
Molecular glass resists have shown potential as replacements for polymeric resists in next generation lithography, especially extreme ultraviolet lithography. One of the main concerns about molecular resists is their glass ...
Hybrid correlation models based on active-space partitioning: Correcting second-order Møller-Plesset perturbation theory for bond-breaking reactions
(Georgia Institute of Technology, 2005-06)
Møller–Plesset second-order (MP2) perturbation theory breaks down at molecular geometries which are far away from equilibrium. We decompose the MP2 energy into contributions from different orbital subspaces and show that ...