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Search Publications by: Thomas C. Allison (Fed)

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Displaying 1 - 25 of 41

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 RuCentered 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