UScholar Works
 
Filters: Collection: "ir_uspace" Subject: "Thermal rate constants" Type: "Text"
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CreatorTitleDescriptionSubjectDate
1 Truong, ThanhCombined reaction class approach with integrated molecular orbital + molecular orbital (IMOMO) methodology: a practical tool for kinetic modelingWe present a new practical computational methodology for predicting thermal rate constants of reactions involving large molecules or a large number of elementary reactions in the same class. This methodology combines the integrated molecular orbital1molecular orbital (IMOMO) approach with our rece...IMOMO; Kinetic modeling; Thermal rate constants2000
2 Truong, ThanhDirect ab initio dynamics studies of the hydrogen abstraction reactions of hydrogen atom with fluoromethanesA direct ab initio dynamics study on the gas-phase reactions of atomic hydrogen with different fluoromethanes has been carried out. The thermal rate constants were calculated using canonical variational transition state (CVT) theory augmented by multidimensional semiclassical zero and small curvatur...Hydrogen abstraction reactions; Gas-phase reactions; Fluoromethanes; Thermal rate constants; Moller?Plesset perturbation theory; Hybrid density functional theory1999
3 Truong, ThanhThermal rate constants of the NO2 fission reaction of gas phase ?-HMX: a direct ab initio dynamics studyThe NO2 fission reaction of gas phase ?-HMX has been studied using a direct ab initio method within the framework of microcanonical variational transition state theory (?VT). The potential energy calculations were calculated using the hybrid nonlocal B3LYP density functional theory with the cc-pVDZ ...HMX; Fission reaction; Thermal rate constants; Microcanonical variational transition state theory2000
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