Maranzana, A., et al. (2008), Tropospheric Oxidation of Ethyne and But-2-yne. 1. Theoretical Mechanistic Study, J. Phys. Chem. A, 112, 3656-3665, doi:10.1021/jp077174o.
Acronym
UARP
Manager
Upper Atmosphere Research Program
Maranzana, A., et al. (2008), Oxidation of Ethyne and But-2-yne. 2. Master Equation Simulations, J. Phys. Chem. A, 112, 3666-3675, doi:10.1021/jp077180k.
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.
Barker, J.R. (2009), Energy Transfer in Master Equation Simulations: A New Approach, Int. J. Chem. Kinetics, 41, 748-763.
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.
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.
Nguyen, T.L., et al. (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.
Nguyen, T.L., et al. (2011), Mechanism and Kinetics of the Reaction NO3 þ C2H4, J. Phys. Chem. A, 115, 4894-4901, doi:10.1021/jp200460b.
Nguyen, T.L., et al. (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.
Barker, J.R., et al. (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.