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William H. Green
Selected Publications and Lectures

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

Catherina D. Wijaya, Raman Sumathi, and William H. Green, Jr., "Cyclic Ether Foramtion from Hydroperoxyalkyl Radicals (QOOH)", Journal of Physical Chemistry A 107(24) 4908-4920 (2003).

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).

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).

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 (2003).

Paul E. Yelvington, and William H. Green, Jr., "Predication of the Knock Limit and the Viable Operating Range for a PRF-fueled Homogeneous-Charge Compression-Ignition (HCCI) Engine" Homogeneous Charge Compression Ignition (HCCI) Combustion 2003. 2003 SAE World Congress, Detroit, Michigan, March 3-6, 2003. Society of Automotive Engineers Technical Paper Series, 01-1092 1-8 (2003).

Yee San Su, Jackie Y. Ying, and William H. Green, Jr., "Upper Bound on the Yield for Oxidative Coupling of Methane", Journal of Catalysis 218 321-333 (2003).

Douglas A. Schwer, Pisi Lu, and William H. Green, Jr., "An Adaptive Chemistry Approach to Modeling Complex Kinetics in Reacting Flows", Combustion and Flame 133, 451-465 (2003).

Binita Bhattacharjee, Douglas A. Schwer, Paul I. Barton, and William H. Green, Jr., "Optimally-Reduced Kinetic Models: Reaction Elimination in Large-Scale Kinetic Mechanisms", Combustion and Flame (2003).

Douglas A. Schwer, Pisi Lu, William H. Green, Jr., and Viriato Semiao, "A Consistent-Splitting Approach to Computing Stiff Steady-State Reacting Flows with Adaptive Chemistry", Combustion Theory and Modeling 7, 383-399 (2003).

Geoffrey D. Moeser, Kaitlin A. Roach, William H. Green, Paul E. Laibinis, and T. Alan Hatton, "Water-based Magnetic Fluids as Extractants for Synthetic Organic Compounds", Industrial & Engineering Chemistry Research 41 4739-4749 (2002).

Raman Sumathi and William H. Green, Jr., "Missing thermochemical groups for large unsaturated hydrocarbons: Contrasting predictions of G2 and CBS-Q", Journal of Physical Chemistry A 106 (46) 11141-11149 (2002).

Douglas A. Schwer, John A Tolsma, William H. Green, Jr., and Paul I. Barton, "On Upgrading the Numerics in Combustion Chemistry Codes", Combustion and Flame 128, 270-291 (2002).

Jing Song, George Stephanopoulos, and William H. Green, Jr., "Valid Parameter Range Analyses for Chemical Reaction Kinetic Models", Chemical Engineering Science 57, 4475-4491 (2002).

"Computer-Construction of Detailed Chemical Models for Gas-Phase Reactors", Ind. Eng. Chem. Res. (2001).

"Reaction Rate Prediction via Group Additivity, Part 1: H Abstraction from Alkanes by H and CH3", and "Part 2: H Abstraction from Alkenes, Alkynes, Alcohols and Acids by H atoms", J. Phys. Chem. A (2001).

"Adaptive Chemistry", in Computational Fluid and Solid Mechanics, ed. by K.J. Bathe (Elsevier, 2001).

"Towards Predictive Kinetics for Technologically Important Processes", Plenary Lecture, 5th International Conference on Chemical Kinetics (2001).

"A priori Falloff Analysis for OH + NO2", Intl. J. Chemical Kinetics, 32, 245 (2000).

"Rate-Based Construction of Kinetic Models for Complex Systems," J. Phys. Chem. A 101, 3731-40 (1997).

"Exchange-Correlation Functionals from Ab Initio Electron Densities," Chem. Phys. Lett. 273, 183 (1997).

"Dramatic Solvent Effects on the Absolute Rate Constants for Abstraction of the Hydroxylic Hydrogen Atom from tert-Butyl Hydroperoxide and Phenol by the Cumyl Radical. The Role of Hydrogen Bonding," J. Am. Chem. Soc. 117, 2929 (1995).

"Predictive Chemical Kinetics: Density-Functional and Hartree-Fock Calculations on Free Radical Reaction Transition States," Intl. J. Quantum Chem. 52, 837-47 (1994).

"Unimolecular Reaction Rates and Transition States," Ann. Rev. Phys. Chem. 43, 591-626 (1992).

"Bond-Breaking without Barriers II: Vibrationally Excited Products," J. Chem. Phys. 94, 1961 (1991).

"Theoretical Assignment of the Visible Spectrum of Singlet Methylene," J. Chem. Phys. 94, 118 (1991).

Additional publications

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