Publications
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.
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2002. A priori Rate Constants for Kinetic Modeling. Theoretical Chemistry Accounts. 108:187-213.
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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.
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2002. On Upgrading the Numerics in Combustion Chemistry Codes. Combustion and Flame. 128:270-291.
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2002. Valid Parameter Range Analyses for Chemical Reaction Kinetic Models. Chemical Engineering Science. 57:4475.
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2002. Water-based Magnetic Fluids as Extractants for Synthetic Organic Compounds. Industrial & Engineering Chemistry Research. 41:4739-4749.
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2002. Adaptive Chemistry. Computational Fluid and Solid Mechanics: Proceedings of the First MIT Conference on Computational Fluid and Solid Mechanics. :12-15.
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2001. Computer-Construction of Detailed Models for Gas-Phase Reactors. Industrial & Engineering Chemistry Research. 40:5362-5370.
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2001. Detailed Kinetic Study of the Growth of Small Polycyclic Aromatic Hydrocarbons. I. 1-Naphthyl + Ethyne. Journal of Physical Chemistry A. 105:1561-73.
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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.
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2001. Rate-Based Screening of Pressure-Dependent Reaction Networks. Computer Physics Communications. 138:237-249.
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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.
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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.
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2001. Split-Operator Methods for Computing Steady-State Reacting Flow-fields. Proceedings of the 15th AIAA Computational Fluid Dynamics Conference. :11-14.
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2001. Analysis of an Elementary Reaction Mechanism for Benzene Oxidation in Supercritical Water. Proceedings of the Combustion Institute. :1529-36.
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2000. Computer Constructed Models for Complex Chemical Kinetics. Preprints of the ACS Division of Environmental Chemistry.
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2000. Computer-Aided Construction of Combustion Chemistry Models. Preprints of the ACS Division of Fuel Chemistry. 45:270-272.
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2000. Elementary Reaction Mechanism for Benzene Oxidation in Supercritical Water. Journal of Physical Chemistry A. 104:10576-86.
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2000. Formation of Polycyclic Aromatic Hydrocarbons and their Radicals in a Nearly Sooting Premixed Benzene Flame. Proceedings of the Combustion Institute. :2609-18.
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2000. A priori Falloff Analysis for OH + NO2. International Journal of Chemical Kinetics. 32:245-262.
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2000. Hydrogen Abstraction Rates via Density Functional Theory. Chemical Physics Letters. 312:262.
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1999. Learnings from Exchange-Correlation Potentials. Chemical Physics Letters. 290:465.
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1998. .
1998. Exchange-Correlation Functionals from Ab Initio Electron Densities. Chemical Physics Letters. 273:183.
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1997. Rate-Based Construction of Kinetic Models for Complex Systems. Journal of Physical Chemistry A. 101:3731-40.
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1997.