Publications
Found 324 results
Predictive Kinetics: A New Approach for the 21st Century. Advances in Chemical Engineering. 32:1-50.
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2007. Pressure and Temperature Dependence of Reaction of Vinyl Radical (C2H3) with Ethylene. Journal of Physical Chemistry A. 111:6843-6851.
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2007. Towards a Comprehensive Model of the Synthesis of TiO2 Particles from TiCl4. Industrial & Engineering Chemistry Research. 46:6147-6156.
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2007. Accurate and Efficient Estimation Method for Predicting the Thermochemistry of Furans and ortho-Arynes – Expansion of the Bond-Centered Group Additivity Method. Journal of Physical Chemistry A. 110:6971-6977.
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2006. Automatic Reaction Network Generation using RMG for Steam Cracking of n-Hexane. A.I.Ch.E. Journal. 52:718-730.
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2006. Co-oxidation of Methylphosphonic Acid and Ethanol in Supercritical Water. II. Elementary Reaction Rate Model. Journal of Supercritical Fluids. 39:239-245.
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2006. Global Dynamic Optimization for Parameter Estimation in Chemical Kinetics. Journal of Physical Chemistry A. 110:971-976.
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2006. Kinetic Modeling to Estimate Fundamental Yield Bounds for Selective Propylene Oxidation over Bifunctional Catalysts. Applied Catalysis A. 303:177-191.
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2006. Modeling Oxidation and Hydrolysis Reactions in Supercritical Water: Free Radical Elementary Reaction Networks and their Applications. Combustion Science and Technology. 178:363-398.
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2006. NOx-Mediated Homogeneous Pathways for Formaldehyde Synthesis from Methane-Oxygen Mixtures. Industrial & Eng. Chemistry Research. 45:2677-2688.
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2006. Rigorous Valid Ranges for Optimally-Reduced Kinetic Models. Combustion and Flame. 146:348-365.
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2006. A Collaborative Informatics Infrastructure for Multi-Scale Science. Cluster Computing. 8:243-253.
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2005. Detailed Modeling of PAH and Soot Formation in a Laminar Premixed Benzene/Oxygen/Argon Low-Pressure Flame. Proceedings of the Combustion Institute. 30:1397-1405.
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2005. Effects of Large-Amplitude Torsions on Partition Functions: Beyond the Conventional Separability Assumption. Molecular Physics. 103:1027-1034.
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2005. The Electrostatic Origin of Abrahams Solute Polarity Parameter. Journal of Physical Chemistry B. 109:7564-7573.
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2005. Global Solution of Semi-infinite Programs. Mathematical Programming (Series B). 103:283-307.
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2005. Interval Methods for Semi-Infinite Programs. Computational Optimization and Applications. 30:63-93.
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2005. A Modeling Investigation into the Optimal Intake and Exhaust Valve Event Duration and Timing for a Homogeneous Charge Compression Ignition Engine. SAE. 3746:2005-01.
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2005. New Approaches for Collaborative Sharing of Chemical Model Data and Analysis Tools. Proceedings of the Joint Meeting of the U.S. Sections of the Combustion Institute.
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2005. New Data Model and Advanced Algorithms for Predicting Chemical Kinetics. Proceedings of the World Congress of Chemical Engineering.
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2005. Rigorous Error Control in Reacting Flow Simulations Using Reduced Chemistry Models. Computational Fluid and Solid Mechanics: Proceedings of the Third MIT Conference on Computational Fluid and Solid Mechanics. :787-791.
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2005. A Theoretical and Experimental Kinetic Study of Phenyl Radical Addition to Butadiene. Proceedings of the Combustion Institute 30(1. :1049-1056.
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2005. Ab initio modeling of Organophosphorus Combustion Chemistry. Physical Chemistry Chemical Physics. 6:4296-4309.
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2004. Accurate and Efficient Method for Predicting Thermochemistry of Polycyclic Aromatic Hydrocarbons. Journal of the American Chemical Society. 126:12685-12700.
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