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Journal of Chemical Theory and Computation , 9 7 , James Lockhart, Mark A. Blitz, Dwayne E. Heard, Paul W. Seakins, and Robin J. Michael J. Reactions of Hydrocarbon Radicals and Biradicals. Rapid unimolecular reaction of stabilized Criegee intermediates and implications for atmospheric chemistry. Nature Communications , 10 1 DOI: James P.

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Lockhart, Eisen C. Gross, Trevor J. Sears, Gregory E. International Journal of Chemical Kinetics , 51 6 , Theoretical investigation on atmospheric oxidation of fluorene initiated by OH radical. Science of The Total Environment , , Accurate entropy calculation for large flexible hydrocarbons using a multi-structural 2-dimensional torsion method.

Physical Chemistry Chemical Physics , 21 19 , Theoretical study on the atmospheric oxidation reaction of 2-furanaldehyde initiated by NO3 radicals. Chemical Physics Letters , , Alessandra F. Albernaz, Washington B. Barreto, Eberth Correa. Ozonolysis of 3-carene in the atmosphere. Formation mechanism of hydroxyl radical and secondary ozonides. Physical Chemistry Chemical Physics , 21 15 , Fatemeh Keshavarz, S. International Journal of Chemical Kinetics , 51 3 , Effect of hindered internal rotation treatments on predicting the thermodynamic properties of alkanes.

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Physical Chemistry Chemical Physics , 21 4 , Eyringpy : A program for computing rate constants in the gas phase and in solution. International Journal of Quantum Chemistry , 2 , e Timo T. Pekkanen, Raimo S. Rissanen, Arkke J. Kinetics and thermochemistry of the reaction of 3-methylpropargyl radical with molecular oxygen.

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Proceedings of the Combustion Institute , 37 1 , Rabi Chhantyal-Pun, Robin J. Shannon, David P. Tew, Rebecca L. McGillen, M. Anwar H. Khan, Ivan O. Osborn, Craig A. Taatjes, Carl J. Percival, Dudley E. Shallcross, Andrew J. Shane M. Daly, David L. Bones, John M. Tamara Husch, Alain C.

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Vaucher, Markus Reiher. Semiempirical molecular orbital models based on the neglect of diatomic differential overlap approximation. International Journal of Quantum Chemistry , 24 , e Theoretical study on gas-phase reactions of nitrate radicals with methoxyphenols: Mechanism, kinetic and toxicity assessment. Environmental Pollution , , Samaneh Mousavi, Seyed Hosein Mousavipour.

A theoretical study on the dynamics of gas-phase reaction of methyl cation with atomic oxygen. Adrian H. Quantum system partitioning at the single-particle level. The Journal of Chemical Physics , 18 , Juan Dang, Qingzhu Zhang. Gas-phase reaction of benzo[a]anthracene with hydroxyl radical in the atmosphere: products, oxidation mechanism, and kinetics.

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Mechanism and fate of cyclohexadienyl radicals with O2 in the atmosphere. A theoretical study. International Journal of Chemical Kinetics , 50 5 , A theoretical study of OH radical-initiated atmospheric oxidation of 1-chloronaphthalene. Jeremy O.

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Ring-polymer instanton theory. International Reviews in Physical Chemistry , 37 2 , Mechanism and kinetic of nitrate radical-initiated atmospheric reactions of guaiacol 2-methoxyphenol. Computational and Theoretical Chemistry , , Galimova, V. Azyazov, A.

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Reaction mechanism, rate constants, and product yields for the oxidation of Cyclopentadienyl and embedded five-member ring radicals with hydroxyl. Combustion and Flame , , Fuel , , Shannon, J. Caravan, M. Blitz, J. Plane, D. Heard, M. Ballesteros, A. Canosa, G. El Dib, J. Albaladejo, J. Siebrand, Z. Smedarchina, E. Physical Chemistry Chemical Physics , 20 12 , Physical Chemistry Chemical Physics , 20 8 , Minh v. Duong, Hieu T. Nguyen, Tam V. Mai, Lam K.