Publications
Found 332 results
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2008.
Thermochemical Properties and Group Values for Nitrogen-Containing Molecules. Journal of Physical Chemistry A.. 112:9144-52.
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2008. Ab initio Aqueous Thermochemistry: Application to the Oxidation of Hydroxylamine in Nitric Acid Solution. Journal of Physical Chemistry B. 111:11968-11983.
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2007. Detailed Kinetic Modeling of Iron Nanoparticle Synthesis from Fe(CO)5. Journal of Physical Chemistry C. 111:5677-5688.
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2007. Effects of Variation in Market Gasoline Properties on HCCI Load Limits. JSAE. :SAE-1859.
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2007. First Principles Thermochemistry for production of TiO2 from TiCl4. Journal of Physical Chemistry A. 111:3560-3565.
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2007. Measurements and Automated Mechanism Generation Modeling of OH Production in Photolytically-Initiated Oxidation of the Neopentyl Radical. Journal of Physical Chemistry A. 111:3891-3900.
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2007. Obtaining Accurate Solutions using Reduced Chemical Kinetic Models: A new Model Reduction method for models rigorously validated over ranges. Combustion Theory and Modelling. 11:127-146.
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2007. 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. .
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.