Recent Publications

This page lists the most recently-uploaded publications that have been added to the ESD Publications database. Select one or more Research Program(s) to filter the list.

Publication Citation Research Program(s) Revision create time
Liu, Y., L.L. Lohr, and J.R. Barker (2005), Quasi-Classical Trajectory Simulations of Intramolecular Vibrational Energy Redistribution in HONO2 and DONO2†, J. Phys. Chem. B, 109, 8304-8309, doi:10.1021/jp047436b. UARP
Liu, Y., L.L. Lohr, and J.R. Barker (2006), Quasiclassical Trajectory Simulations of OH(v) + NO2 f HONO2* f OH(v′) + NO2: Capture and Vibrational Deactivation Rate Constants, J. Phys. Chem. A, 110, 1267-1277, doi:10.1021/jp053099a. UARP
Stimac, P.J., and J.R. Barker (2006), Intramolecular Vibrational Energy Redistribution Involving the Torsion in CF3CH3: A Molecular Dynamics Study†, J. Phys. Chem. A, 110, 6851-6859, doi:10.1021/jp0568024. UARP
Barker, J.R., P.J. Stimac, K.D. King, and D.M. Leitner (2006), CF3CH3 f HF + CF2CH2: A Non-RRKM Reaction?†, J. Phys. Chem. A, 110, 2944-2954, doi:10.1021/jp054510x. UARP
Weston, R.E., and J.R. Barker (2006), On Modeling the Pressure-dependent Photoisomerization of trans-Stilbene by Including Slow Intramolecular Vibrational Energy Redistribution, J. Phys. Chem. A, 110, 7888-7897, doi:10.1021/jp061630b. UARP
Liu, J., and J.R. Barker (2007), On the Chaperon Mechanism: Application to ClO + ClO (+N2) f ClOOCl (+N2), J. Phys. Chem. A, 111, 8689-8698, doi:10.1021/jp072978p. UARP
Maranzana, A., A.J.R. Barker, and G. Tonachini (2007), Master equation simulations of competing unimolecular and bimolecular reactions: application to OH production in the reaction of acetyl radical with O2w, c the Owner Societies 2007 Phys. Chem. Chem. Phys., 2007, 9, doi:10.1039/. UARP
Maranzana, A., G. Ghigo, G. Tonachini, and J.R. Barker (2008), Tropospheric Oxidation of Ethyne and But-2-yne. 1. Theoretical Mechanistic Study, J. Phys. Chem. A, 112, 3656-3665, doi:10.1021/jp077174o. UARP
Maranzana, A., J.R. Barker, and G. Tonachini (2008), Oxidation of Ethyne and But-2-yne. 2. Master Equation Simulations, J. Phys. Chem. A, 112, 3666-3675, doi:10.1021/jp077180k. UARP
Stimac, P.J., and J.R. Barker (2008), Non-RRKM Dynamics in the CH3O2 + NO Reaction System, J. Phys. Chem. A, 112, 2553-2562, doi:10.1021/jp710016n. UARP
Barker, J.R. (2009), Energy Transfer in Master Equation Simulations: A New Approach, Int. J. Chem. Kinetics, 41, 748-763. UARP
Barker, J.R., and R.E. Weston (2010), Collisional Energy Transfer Probability Densities P(E, J; E′, J′) for Monatomics Colliding with Large Molecules, J. Phys. Chem. A, 114, 10619-10633, doi:10.1021/jp106443d. UARP
Nguyen, T.L., and J.R. Barker (2010), Sums and Densities of Fully Coupled Anharmonic Vibrational States: A Comparison of Three Practical Methods, J. Phys. Chem. A, 114, 3718-3730, doi:10.1021/jp100132s. UARP
Nguyen, T.L., J.F. Stanton, and J.R. Barker (2010), A practical implementation of semi-classical transition state theory for polyatomics, Chemical Physics Letters, 499, 9-15, doi:10.1016/j.cplett.2010.09.015. UARP
Golden, D.M., and J.R. Barker (2011), Pressure- and Temperature-Dependent Combustion Reactions, Combust. Flame, 158, 602-617, doi:10.1016/j.combust.
Nguyen, T.L., J. Park, K. Lee, K. Song, and J.R. Barker (2011), Mechanism and Kinetics of the Reaction NO3 þ C2H4, J. Phys. Chem. A, 115, 4894-4901, doi:10.1021/jp200460b. UARP
Nguyen, T.L., J.F. Stanton, J.R. Barker, and B.S. Information (2011), Ab Initio Reaction Rate Constants Computed Using Semiclassical Transition-State Theory: HO þ H2 f H2O þ H and Isotopologues, J. Phys. Chem. A, 115, 5118-5126, doi:10.1021/jp2022743. UARP
Barker, J.R., T.L. Nguyen, and J.F. Stanton (2012), Kinetic Isotope Effects for Cl + CH4 ⇌ HCl + CH3 Calculated Using ab Initio Semiclassical Transition State Theory, J. Phys. Chem. A, 116, 6408-6419, doi:10.1021/jp212383u. UARP
Buszek, R.J., J.R. Barker, and J.S. Francisco (2012), Water Effect on the OH + HCl Reaction, J. Phys. Chem. A, 116, 4712-4719, doi:10.1021/jp3025107. UARP
Nguyen, T.L., B.C. Xue, R.E. Weston, J.R. Barker, and J.F. Stanton (2012), Reaction of HO with CO: Tunneling Is Indeed Important, © XXXX American Chemical Society 1549 dx.doi.org/10.1021/jz300443a , J. Phys. Chem. Lett., 3, 1549−1553. UARP