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Ab initio procedure for aqueous-phase pKa calculation: the acidity of nitrous acid.
We present an ab initio procedure for accurately calculating aqueous-phase pKa values and apply it to study the acidity of nitrous acid (HNO2, or HONO). The aqueous-phase pK(a) of nitrous acid wasExpand
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Unimolecular beta-hydroxyperoxy radical decomposition with OH recycling in the photochemical oxidation of isoprene.
A novel process in the photochemical oxidation of isoprene that recycles hydroxyl (OH) radicals has been identified using first-principles computational chemistry. Isoprene is the dominant biogenicExpand
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Quantum chemical study of the acrolein (CH2CHCHO) + OH + O2 reactions.
Acrolein, a beta-unsaturated (acrylic) aldehyde, is one of the simplest multifunctional molecules, containing both alkene and aldehyde groups. Acrolein is an atmospheric pollutant formed in theExpand
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Thermodynamic properties (enthalpy, bond energy, entropy, and heat capacity) and internal rotor potentials of vinyl alcohol, methyl vinyl ether, and their corresponding radicals.
Vinyl alcohols (enols) have been discovered as important intermediates and products in the oxidation and combustion of hydrocarbons, while methyl vinyl ethers are also thought to occur as importantExpand
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Variational analysis of the phenyl + O2 and phenoxy + O reactions.
Variational transition state analysis was performed on the barrierless phenyl + O2 and phenoxy + O association reactions. In addition, we also calculated rate constants for the related vinyl radicalExpand
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Experimental and theoretical understanding of the gas phase oxidation of atmospheric amides with OH radicals: kinetics, products, and mechanisms.
Atmospheric amides have primary and secondary sources and are present in ambient air at low pptv levels. To better assess the fate of amides in the atmosphere, the room temperature (298 ± 3 K) rateExpand
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Atmospheric chemistry of enols: a theoretical study of the vinyl alcohol + OH + O(2) reaction mechanism.
Enols are emerging as trace atmospheric components that may play a significant role in the formation of organic acids in the atmosphere. We have investigated the hydroxyl radical ((•)OH) initiatedExpand
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Benzoxyl radical decomposition kinetics: formation of benzaldehyde + H, phenyl + CH2O, and benzene + HCO.
The kinetics of benzoxyl radical decomposition was studied using ab initio computational chemistry and RRKM rate theory. The benzoxyl radical is an important but short-lived intermediate in theExpand
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Oxidation of the Benzyl Radical: Mechanism, Thermochemistry, and Kinetics for the Reactions of Benzyl Hydroperoxide.
Oxidation of the benzyl radical plays a key role in the autoignition, combustion, and atmospheric degradation of toluene and other alkylated aromatic hydrocarbons. Under relevant autoignitionExpand
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First principles pKa calculations on carboxylic acids using the SMD solvation model: effect of thermodynamic cycle, model chemistry, and explicit solvent molecules.
Aqueous pK(a) values are calculated from first principles for a set of carboxylic acids using the SMD solvation model with various model chemistries, thermodynamic cycles, and treatments of explicitExpand
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