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Search Publications by

Thomas C. Allison (Fed)

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Displaying 1 - 18 of 18

Correlating anisotropic mobility and intermolecular phonons in organic semiconductors to investigate transient localization

March 19, 2019
Emily G. Bittle, Adam J. Biacchi, Lisa A. Fredin, Andrew A. Herzing, Thomas C. Allison, Angela R. Hight Walker, David J. Gundlach
Charge transport in organic semiconductors is governed by a mix of polaron hopping and band- like transport mechanisms. The energy of polaron hopping and formation are similar in magnitude to the energies of inter- and intra- molecular modes, which points

Semiempirical Configuration Interaction Calculations for Ru–Centered Dyes

February 18, 2018
Lisa A. Fredin, Thomas C. Allison
Computational investigation of of the photochemical properties of transition-metal-centered dyes typically involves optimization of the molecular structure followed by calculation of the UV/Visible spectrum. At present, these steps are usually carried out

One-Dimensional Ionic Self-Assembly in a Fluorous Solution: The Structure of Tetra-n-butylammonium tetrakis[3,5-bis(perfluorohexyl)phenyl]borate in Perfluoromethylcyclohexane by Small-Angle Neutron Scattering (SANS)

April 14, 2016
Kenneth A. Rubinson, Philippe Buhlmann, Thomas C. Allison
Fluorous liquids are the least polarizable condensed phases known, and their nonpolar members form solutions with conditions the closest to being in vacuo. A soluble salt consisting of a large fluoroborate anion, tetrakis[3,5-bis(perfluorohexyl)phenyl

Predicting Structures of Ru-Centered Dyes: A Computational Screening Tool

March 16, 2016
Lisa A. Fredin, Thomas C. Allison
Dye-sensitized solar cells (DSCs) represent a viable means for harvesting solar energy to produce electrical power. Though a number of light harvesting dyes are in use, the search continues for more efficient and effective compounds to make commercially

Thermodynamic Properties of Polycyclic Aromatic Hydrocarbons

December 16, 2015
Thomas C. Allison, Donald R. Burgess Jr.
Polycyclic aromatic hydrocarbons (PAHs) are molecules that exist on earth due to natural and man-made causes. They are a significant health concern as many PAH compounds are known to be carcinogenic. PAHs are generally thermodynamically stable and

Formic Acid oxidation on platinum- a simple mechanistic study

July 15, 2015
Kathleen A. Schwarz, Ravishankar Sundararaman, Thomas P. Moffat, Thomas C. Allison
The oxidation of organic acids on noble metal sur-faces is of importance for industrial processes and of academic interest, but the basic reaction mechanisms continue to be a matter of debate. Historically, mechanisms involving the formic acid molecule

Silicon Carbide Nanostructures: A Tight Binding Approach

June 28, 2009
Anthony D. Patrick, Xiao Dong, Thomas C. Allison, Estela Blaisten-Barojas
A tight-binding model Hamiltonian is newly parametrized for silicon carbide based on fits to a database of energy points calculated within the density functional theory approach of the electronic energy surfaces of nanoclusters and the total energy of bulk

Water Dissociation in the Presence of Metal Ions

October 16, 2008
Orkid Coskuner, Emily Jarvis, Thomas C. Allison
Hydrated metal ions are important in a variety of biological and environmental systems, yet a comprehensive picture of the dynamic local environment associated with these ions remains elusive. We report ab initio molecular dynamics of water around Al3+