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You searched on: Author: thomas allison Sorted by: title

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1. Analysis of the Resonance in H+D^d2^{long dash}>HD ({nu}^u'^=3) + D
Published: 9/15/2000
Authors: Thomas C Allison, R S Friedman, D J Kaufman, D G Truhlar

2. Computational Study of the Reactions of Methane with XO Radicals (X = F, Cl, or Br): Implications in Combustion Chemistry
Published: 5/1/2001
Authors: F Louis, Thomas C Allison, Carlos A Gonzalez, J P Sawerysyn
Abstract: Theoretical calculations were carried out on the H-atom abstraction reaction from methane by XO (X = F, Cl or Br) radicals attack. Geometry optimizations and vibrational frequency calculations were performed using three methods: Moller-Plesset seco ...

3. First Principles Prediction of Enthalpies of Formation for Polycyclic Aromatic Hydrocarbons and Derivatives
Published: 10/20/2015
Authors: Thomas C Allison, Donald R Burgess Jr.
Abstract: In this article, the first principles prediction of enthalpies of formation is demonstrated for 669 polycyclic aromatic hydrocarbon (PAH) compounds and a number of related functionalized molecules. It is shown that by extrapolating density functional ...

4. General Expression for the Effective Mass in the One-Dimensional Treatment of Tunneling Corrections
Published: 12/1/2001
Authors: Carlos A Gonzalez, Thomas C Allison, F Louis
Abstract: A simple and general formalism for the claculation of the effective mass necessary for the computation of tunneling corrections by simple one-dimensional models is presented. It is shown that this formalism does not require a priory assumptions rega ...

5. Hartree-Fock Dispersion Probe of the Equilibrium Structures of Small Microclusters of Benzene and Naphthalene: Comparison with Second-Order Moeller-Plesset Geometries
Published: 11/1/2001
Authors: Carlos A Gonzalez, Thomas C Allison, E C Lim
Abstract: The equilibrium structures of small microclusters of benezene were computed by a simple Hartree-Fock-dispersion (HFD) model, in which an ab initio SCF calculation is supplemented by an empirical expression for the dispersion energy. The minimum ener ...

6. Predicting Structures of Ru-Centered Dyes: A Computational Screening Tool
Published: 3/16/2016
Authors: Lisa Ann Fredin, Thomas C Allison
Abstract: 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 commercia ...

7. Silicon Carbide Nanostructures: A Tight Binding Approach
Published: 6/28/2009
Authors: Anthony D. Patrick, Xiao Dong, Thomas C Allison, Estela Blaisten-Barojas
Abstract: 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 en ...

8. Thermal and State-Selected Rate Coefficients for the O(^u3^P) + HCl Reaction and New Calculations of the Barrier Height and Width
Published: 3/22/2001
Authors: S. Skokov, S. L. Zou, Joel M. Bowman, Thomas C Allison, D. G. Truhlar, Y. J. Lin, B. Ramachandran, B. C. Garrett, B. J. Lynch

9. Thermodynamic Properties of Polycyclic Aromatic Hydrocarbons
Series: Special Publication (NIST SP)
Report Number: 1186
Published: 12/16/2015
Authors: Thomas C Allison, Donald R Burgess Jr.
Abstract: 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 ...

10. Water Dissociation in the Presence of Metal Ions
Published: Date unknown
Authors: Orkid Coskuner, Emily Jarvis, Thomas C Allison
Abstract: 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 A ...

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