Kinetic Model Generation

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

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

Roberta G. Susnow, Anthony M. Dean, William H. Green, Pawel K. Peczak, and Linda J. Broadbelt, "Rate-Based Construction of Kinetic Models for Complex Systems", J. Phys. Chem. A 101, 3731-3740 (1997). link to paper

William H. Green, Paul I. Barton, Binita Bhattacharjee, David M. Matheu, Douglas A. Schwer, Jing Song, Raman Sumathi, Hans-Heinrich Carstensen, Anthony M. Dean, and Jeffrey M. Grenda, "Computer Construction of Detailed Chemical Models for Gas-Phase Reactors" Industrial & Engineering Chemistry Research 40, 5362-5370 (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 abstract

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 (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

David M. Matheu, Anthony M. Dean, Jeffrey M. Grenda, and William H. Green, Jr., "Mechanism Generation with Integrated Pressure-Dependence: A New Model for Methane Pyrolysis", Journal of Physical Chemistry A 107 (2003) 8552. link to paper

James D. Myers, Thomas C. Allison, Sandra Bittner, Brett Didier, Michael Frenklach, William H. Green, Yen-Ling Ho, John Hewson, Wendy Koegler, Carina Lansing, David Leahy, Michael Lee, Renata McCoy, Michael Minkoff, Sandeep Nijsure, Gregor Von Laszewski, David Montoya, Luwi Oluwole, Carmen Pancerella, Reinhardt, Pinzon, William Pitz, Larry A. Rahn, Branko Ruscic, Karen Shuchardt, Eric Stephan, A. Wagner, Theresa Windus, Christine Yang, “A Collaborative Informatics Infrastructure for Multi-Scale Science”, Cluster Computing 8, 243-253 (2005). link to paper

Kevin Van Geem, Marie Francoise Reyniers, Guy Marin, Jing Song, David M. Matheu, and William H. Green, “Automatic Reaction Network Generation using RMG for Steam Cracking of n-Hexane”, A.I.Ch.E. Journal 52(2), 718-730 (2006). link to paper

Sarah V. Petway, Huzeifa Ismail, William H. Green, Jr., Edgar G. Estupiñán, Leonard E. Jusinski, Craig A. Taatjes, “Measurements and Automated Mechanism Generation Modeling of OH Production in Photolytically-Initiated Oxidation of the Neopentyl Radical”, Journal of Physical Chemistry A 111, 3891-3900 (2007). link to paper