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1. 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 ...

2. 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 ...

3. 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 ...

4. 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 ...

5. 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 ...

6. 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

7. 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

8. 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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