Found 324 results
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.
Split-Operator Methods for Computing Steady-State Reacting Flow-fields. Proceedings of the 15th AIAA Computational Fluid Dynamics Conference. :11-14.. 2001.
Analysis of an Elementary Reaction Mechanism for Benzene Oxidation in Supercritical Water. Proceedings of the Combustion Institute. :1529-36.. 2000.
Computer Constructed Models for Complex Chemical Kinetics. Preprints of the ACS Division of Environmental Chemistry.. 2000.
Computer-Aided Construction of Combustion Chemistry Models. Preprints of the ACS Division of Fuel Chemistry. 45:270-272.. 2000.
Elementary Reaction Mechanism for Benzene Oxidation in Supercritical Water. Journal of Physical Chemistry A. 104:10576-86.. 2000.
Formation of Polycyclic Aromatic Hydrocarbons and their Radicals in a Nearly Sooting Premixed Benzene Flame. Proceedings of the Combustion Institute. :2609-18.. 2000.
A priori Falloff Analysis for OH + NO2. International Journal of Chemical Kinetics. 32:245-262.. 2000.
Hydrogen Abstraction Rates via Density Functional Theory. Chemical Physics Letters. 312:262.. 1999.
Learnings from Exchange-Correlation Potentials. Chemical Physics Letters. 290:465.. 1998.
Exchange-Correlation Functionals from Ab Initio Electron Densities. Chemical Physics Letters. 273:183.. 1997.
Rate-Based Construction of Kinetic Models for Complex Systems. Journal of Physical Chemistry A. 101:3731-40.. 1997.