Combustion chemistry in the twenty-first century: Develo** theory-informed chemical kinetics models
Over the last 20 to 25 years theoretical chemistry (particularly theoretical chemical kinetics)
has played an increasingly important role in develo** chemical kinetics models for …
has played an increasingly important role in develo** chemical kinetics models for …
Modeling the kinetics of bimolecular reactions
This review is concerned with the theoretical and computational modeling of bimolecular
reactions, especially with generally applicable methods for kinetics (ie, overall rates as …
reactions, especially with generally applicable methods for kinetics (ie, overall rates as …
Theoretical chemical kinetics in tropospheric chemistry: methodologies and applications
Chemical kinetics is central in much of tropospheric chemistry and in modeling tropospheric
chemical processes. Chemical reaction rate coefficients and product yields have traditionally …
chemical processes. Chemical reaction rate coefficients and product yields have traditionally …
Energy transfer in master equation simulations: A new approach
JR Barker - International Journal of Chemical Kinetics, 2009 - Wiley Online Library
Collisional energy transfer plays a key role in recombination, unimolecular, and chemical
activation reactions. For master equation simulations of such reaction systems, it is …
activation reactions. For master equation simulations of such reaction systems, it is …
Predictive a priori pressure-dependent kinetics
The ability to predict the pressure dependence of chemical reaction rates would be a great
boon to kinetic modeling of processes such as combustion and atmospheric chemistry. This …
boon to kinetic modeling of processes such as combustion and atmospheric chemistry. This …
Theoretical Unimolecular Kinetics for CH4 + M ⇄ CH3 + H + M in Eight Baths, M = He, Ne, Ar, Kr, H2, N2, CO, and CH4
Ensembles of classical trajectories are used to study collisional energy transfer in highly
vibrationally excited CH4 for eight bath gases. Several simplifying assumptions for the CH4+ …
vibrationally excited CH4 for eight bath gases. Several simplifying assumptions for the CH4+ …
“Third-Body” collision efficiencies for combustion modeling: Hydrocarbons in atomic and diatomic baths
The collisional energy transfer dynamics relevant to the unimolecular kinetics of linear,
branched, and cyclic hydrocarbons, including both radicals and saturated and unsaturated …
branched, and cyclic hydrocarbons, including both radicals and saturated and unsaturated …
An Attractive Interaction between the π-Cloud of C6F6 and Electron-Donor Atoms
A theoretical study of the possible interaction of the π-cloud of hexafluorobenzene (C6F6)
with several small electron-donor molecules (FH, HLi,: CH2, NCH, and CNH) has been …
with several small electron-donor molecules (FH, HLi,: CH2, NCH, and CNH) has been …
Predicting third-body collision efficiencies for water and other polyatomic baths
AW Jasper - Faraday Discussions, 2022 - pubs.rsc.org
Low-pressure-limit microcanonical (collisional activation) and thermal rate constants are
predicted using a combination of automated ab initio potential energy surface construction …
predicted using a combination of automated ab initio potential energy surface construction …
Collisional Relaxation of Highly Vibrationally Excited Acetylene Mediated by the Vinylidene Isomer
Collisional relaxation of highly vibrationally excited acetylene, generated from the 193 nm
photolysis of vinyl bromide with roughly 23,000 cm–1 of nascent vibrational energy, is …
photolysis of vinyl bromide with roughly 23,000 cm–1 of nascent vibrational energy, is …