U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Search Publications by: Thomas C. Allison (Fed)

Search Title, Abstract, Conference, Citation, Keyword or Author
Displaying 1 - 22 of 22

Assessing Arsenic Species in Foods Using Regularized Linear Regression of the Arsenic K-edge X-ray Absorption Near Edge Structure

April 19, 2022
Author(s)
Evan Jahrman, Lee L. Yu, William P. Krekelberg, David Sheen, Thomas C. Allison, John L. Molloy
The toxicity and bioavailability of arsenic is heavily dependent on its speciation. Therefore, robust and accurate methods are needed to determine arsenic speciation profiles for materials related to public health initiatives, such as food safety. Here, X

Graph Convolutional Neural Network Applied to the Prediction of Normal Boiling Point

February 4, 2022
Author(s)
Chen Qu, Anthony J. Kearsley, Barry I. Schneider, Walid Keyrouz, Thomas C. Allison
In this article, we describe training and validation of a machine learning model for the prediction of organic compound normal boiling points. Data are drawn from the experimental literature as captured in the NIST Thermodynamics Research Center (TRC)

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

March 19, 2019
Author(s)
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
Author(s)
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
Author(s)
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
Author(s)
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
Author(s)
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
Author(s)
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
Author(s)
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
Author(s)
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+