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Filters: Journal Title:"The Journal of Chemical Physics" Collection:"ir_uspace"
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1Truong, 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
2Truong, ThanhDirect ab initio dynamics studies of N + H2<-->NH + H reactionKinetics of the N+H2<-->NH+H reaction have been studied using a direct ab initio dynamics method. Potential energy surface for low electronic states have been explored at the QCISD/ cc-pVDZ level of theory. We found the ground-state reaction is N(4S)+H2-->NH(3Σ-)+H. Thermal rate constants for this ...Ab initio dynamics; Potential energy surfaces; Minimum energy path; Ground-state reaction; Rate constants2000
3Truong, ThanhReaction class transition state theory: hydrogen abstraction reactions by hydrogen atoms as test casesWe present a new method called Reaction Class Transition State Theory (RC-TST) for estimating thermal rate constants of a large number of reactions in a class. This method is based on the transition state theory framework within the reaction class approach. Thermal rate constants of a given reacti...Transition state theory; Hydrogen2000
4Bedrov, Dmitro; Smith, Grant D.Temperature dependent shear viscosity coefficient of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX ): a molecular dynamics simulation studyEquilibrium molecular dynamics methods were used in conjunction with linear response theory and a recently published potential-energy surface [J. Phys. Chem. B 103, 3570 (1999)] to compute the liquid shear viscosity and self-diffusion coefficient of the high explosive HMX (octahydro-1,3,5,7-tetran...Polymer melts; HMX; Shear viscosity coefficient; Plastic-bonded explosives2000
5Bedrov, Dmitro; Smith, Grant D.Thermal conductivity of molecular fluids from molecular dynamics simulations: application of a new imposed-flux methodWe have applied a new nonequilibrium molecular dynamics (NEMD) method [F. Müller-Plathe, J. Chem. Phys. 106, 6082 (1997)] previously applied to monatomic Lennard-Jones fluids in the determination of the thermal conductivity of molecular fluids. The method was modified in order to be applicable to...Thermal conductivity; Molecular fluids; Heat flux; Imposed-flux NEMD method2000
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