Publications
Found 15 results
Filters: Author is Raman Sumathi [Clear All Filters]
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. 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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2004. Predicting Chemical Kinetics with Computational Chemistry: Is QOOH = HOQO Important in Fuel Ignition? Molecular Physics. 102:371.
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2004. Cyclic Ether Formation from Hydroperoxyalkyl Radicals (QOOH). Journal of Physical Chemistry A. 107:4908-4920.
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2003. .
2003. Oxygenate, Oxyalkyl, and Alkoxycarbonyl Thermochemistry and Rates for Hydrogen Abstraction from Oxygenates. Physical Chemistry Chemical Physics. 5:3402-3417.
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2003. JThermodynamic Properties of Ketenes: Group Additivity Values from Quantum Chemical Calculations. Journal of Physical Chemistry A. 106:7937-7949.
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2002. 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. 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. 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.