Found 262 results
Development of automatic chemical reaction mechanism generation software using object-oriented technology.. 2003.
Kinetic Model for Polycrystalline Pd/PdOx in Oxidation/Reduction Cycles. Applied Catalysis A. 244:323-340.. 2003.
Mechanism Generation with Integrated Pressure-Dependence: A New Model for Methane Pyrolysis. Journal of Physical Chemistry A. 107:8552-8565.. 2003.
New, computer-discovered pathways for methane and ethane pyrolysis. Preprints of the ACS Division of Fuel Chemistry.. 2003.
Optimally-Reduced Kinetic Models: Reaction Elimination in Large-Scale Kinetic Mechanisms. Combustion & Flame. 135:191-208.. 2003.
Oxygenate, Oxyalkyl, and Alkoxycarbonyl Thermochemistry and Rates for Hydrogen Abstraction from Oxygenates. Physical Chemistry Chemical Physics. 5:3402-3417.. 2003.
Prediction 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. SP-1742. 2003.
Reduced Models for Adaptive Chemistry Simulation of Reacting Flows. Computational Fluid and Solid Mechanics: Proceedings of the Second MIT Conference on Computational Fluid and Solid Mechanics, ed.. 2003.
The Temperature and Molecular Size Dependence of the High-Pressure Limit. Journal of Physical Chemistry A. 107:6206-6211.. 2003.
Upper Bound on the Yield for Oxidative Coupling of Methane. Journal of Catalysis. 218:321-333.. 2003.
Building and screening pressure-dependent reactions for large, gas-phase chemical mechanisms. Preprints of the ACS Division of Petroleum Chemistry.. 2002.
JThermodynamic Properties of Ketenes: Group Additivity Values from Quantum Chemical Calculations. Journal of Physical Chemistry A. 106:7937-7949.. 2002.
Missing thermochemical groups for large unsaturated hydrocarbons: Contrasting predictions of G2 and CBS-Q. Journal of Physical Chemistry A. 106:11141-11149.. 2002.
A priori Rate Constants for Kinetic Modeling. Theoretical Chemistry Accounts. 108:187-213.. 2002.
Reaction Rate Prediction via Group Additivity Part 3: Effect of Substituents with CH2 as the Mediator. Journal of Physical Chemistry A. 106:5474-5489.. 2002.
On Upgrading the Numerics in Combustion Chemistry Codes. Combustion and Flame. 128:270-291.. 2002.
Valid Parameter Range Analyses for Chemical Reaction Kinetic Models. Chemical Engineering Science. 57:4475.. 2002.
Water-based Magnetic Fluids as Extractants for Synthetic Organic Compounds. Industrial & Engineering Chemistry Research. 41:4739-4749.. 2002.
Adaptive Chemistry. Computational Fluid and Solid Mechanics: Proceedings of the First MIT Conference on Computational Fluid and Solid Mechanics. :12-15.. 2001.
Computer-Construction of Detailed Models for Gas-Phase Reactors. Industrial & Engineering Chemistry Research. 40:5362-5370.. 2001.
Detailed Kinetic Study of the Growth of Small Polycyclic Aromatic Hydrocarbons. I. 1-Naphthyl + Ethyne. Journal of Physical Chemistry A. 105:1561-73.. 2001.
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.
Rate-Based Screening of Pressure-Dependent Reaction Networks. Computer Physics Communications. 138:237-249.. 2001.
Reaction Rate Prediction via Group Additivity, Part 2: H Abstraction from Alkenes, Alkynes, Alcohols and Acids by H atoms. Journal of Physical Chemistry A. 105:8969-8984.. 2001.
Review and Assessment of Fuel Effects and Research Needs in Clean Diesel Technology. Proceedings of the ASME Internal Combustion Engine Division Spring Technical Conference. :23-37.. 2001.