TO
Filters: Collection: "ir_uspace" Subject: "Microcanonical variational transition state theory" Type: "Text"
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 | Truong, Thanh | Thermal rate constants of the NO2 fission reaction of gas phase ?-HMX: a direct ab initio dynamics study | The 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 theory | 2000 |
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