Now showing items 1-4 of 4
Characterization of the molecular parameters determining charge transport in anthradithiophene
(Georgia Institute of Technology, 2004-05)
The molecular parameters that govern charge transport in anthradithiophene (ADT) are studied by a joint experimental/theoretical approach involving high-resolution gas-phase photoelectron spectroscopy and quantum-mechanical ...
Theoretical study of substitution effects on molecular reorganization energy in organic semiconductors
(Georgia Institute of Technology, 2011-09)
Chemical substitutions are powerful molecular design tools to enhance the performance of organic semiconductors, for instance, to improve solubility, intermolecular stacking, or film quality. However, at the microscopic ...
Electronic and vibronic interactions at weakly bound organic interfaces: The case of pentacene on graphite
(Georgia Institute of Technology, 2008-07)
The electronic and vibronic processes at the interface between a pentacene monolayer and a graphite surface were characterized using a combination of density-functional theory (DFT) and dynamic vibronic coupling simulations. ...
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 ...