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Search Publications by: Thomas C. Allison (Fed)

Displaying 26 - 41 of 41

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+

General Expression for the Effective Mass in the One-Dimensional Treatment of Tunneling Corrections

December 1, 2001

Author(s)

Carlos A. Gonzalez, Thomas C. Allison, F Louis

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 regarding

Hartree-Fock Dispersion Probe of the Equilibrium Structures of Small Microclusters of Benzene and Naphthalene: Comparison with Second-Order Moeller-Plesset Geometries

November 1, 2001

Author(s)

Carlos A. Gonzalez, Thomas C. Allison, E C. Lim

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 energy

Computational Study of the Reactions of Methane with XO Radicals (X = F, Cl, or Br): Implications in Combustion Chemistry

May 1, 2001

Author(s)

F Louis, Thomas C. Allison, Carlos A. Gonzalez, J P. Sawerysyn

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 second-order

Thermal and State-Selected Rate Coefficients for the O( 3 P) + HCl Reaction and New Calculations of the Barrier Height and Width

March 22, 2001

Author(s)

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

Analysis of the Resonance in H+D 2 -> HD (N ' =3) + D

September 15, 2000

Author(s)

Thomas C. Allison, R S. Friedman, D J. Kaufman, D G. Truhlar