Reaction Rate Calculations & Methodology

Raman Sumathi and William H. Green, Jr., "A priori rate constants for kinetic modeling" Theoretical Chemistry Accounts 108, 187-213 (2002). link to paper

Catherina D. Wijaya, Raman Sumathi, and William H. Green, Jr., "Thermodynamic Properties and Kinetic Parameters for Cyclic Ether Formation from Hydroperoxyalkyl Radicals", Journal of Physical Chemistry A 107(24), 4908-4920 (2003). link to paper

Roberta G. Susnow, Anthony M. Dean, and William H. Green "Hydrogen Abstraction Rates via Density Functional Theory", Chemical Physics Letters 312, 262-268 (1999). link to paper

David M. Matheu and William H. Green, "A priori Falloff Analysis for OH + NO2", International Journal of Chemical Kinetics 32, 245-262 (2000). link to abstract

Henning Richter, Oleg A. Mazyar, Raman Sumathi, William H. Green, Jack B. Howard, and Joseph W. Bozzelli, "Detailed Kinetic Study of the Growth of Small Polycyclic Aromatic Hydrocarbons. I. 1-Naphthyl + Ethyne", Journal of Physical Chemistry A 105, 1561-73 (2001). link to paper

David M. Matheu, Thomas A Lada II, William H. Green, Anthony M. Dean, and Jeffrey M. Grenda, "Rate-based Screening of Pressure-Dependent Reaction Networks" Computer Physics Communications 138, 237-249 (2001). link to paper

Raman Sumathi, Hans-Heinrich Carstensen, and William H. Green, Jr. "Reaction Rate Prediction via Group Additivity, Part 1: H Abstraction from Alkanes by H and CH3", Journal of Physical Chemistry A 105, 6910-6925 (2001). link to paper

Raman Sumathi, Hans-Heinrich Carstensen, and William H. Green, Jr. "Reaction Rate Prediction via Group Additivity, Part 2: H Abstraction from Alkenes, Alkynes, Alcohols, Aldehydes, and Acids by H Atoms", Journal of Physical Chemistry A 105, 8969-8984 (2001). link to paper

Raman Sumathi, Hans-Heinrich Carstensen, and William H. Green, Jr., "Reaction Rate Prediction via Group Additivity, Part 3: Effect of Substituents with CH2 as the Mediator", Journal of Physical Chemistry A 106(22), 5474-5489 (2002). link to paper

David M. Matheu, William H. Green, Jr., and Jeffrey M. Grenda, "Capturing Pressure-Dependence in Automated Mechanism Generation: Reactions Through Cycloalkyl Intermediates", International Journal of Chemical Kinetics 35(3), 95-119 (2002). link to paper

Raman Sumathi and William H. Green, Jr. "Oxygenate, Oxyalkyl, and Alkoxycarbonyl Thermochemistry and Rates for Hydrogen Abstraction from Oxygenates", Physical Chemistry Chemical Physics 5(16), 3402-3417 (2003). link to paper

Bryan Wong, David M. Matheu, and William H. Green, Jr., "The Temperature and Molecular Size Dependence of the High-Pressure Limit", Journal of Physical Chemistry A 107(32), 6206-6211 (2003). link to paper

W.H. Green, "Predictive Kinetics: A New Approach for the 21st Century" Advances in Chemical Engineering, vol. 32. (2007) link to abstract