96 citations · 100 across the 5 of their papers we have counts for
5 papers
Theoretical study of the excitation function in the CN + C2H6 hydrogen transfer reaction. Effect of vibrational excitation
Joaquin Espinosa-Garcia, Cipriano Rangel, Jose C. Corchado
To gain insight into the dynamics of the CN + C2H6 gas-phase reaction, quasi-classical trajectory (QCT) calculations were performed on a full-dimensional analytical potential energ…
QCT study of the vibrational and translational role in the CN(v) + C2H6(ν1, ν2, ν5 and ν9) reactions
Joaquin Espinosa-Garcia, Cipriano Rangel, Jose C. Corchado
Quasi-classical trajectory (QCT) calculations were conducted on the newly developed full-dimensional potential energy surface, PES-2023, to analyse two critical aspects: the influe…
Kinetic study of the CN + C2H6 hydrogen abstraction reaction based on an analytical potential energy surface
Joaquin Espinosa-Garcia, Somnath Bhowmick
Temperature dependence of the thermal rate constants and kinetic isotope effects (KIE) of the CN + C2H6 gas-phase hydrogen abstraction reaction was theoretically determined within…
Recrossing and tunnelling in the kinetics study of the OH + CH4 -> H2O + CH3 reaction
Yury V. Suleimanov, Joaquin Espinosa-Garcia
Thermal rate constants and several kinetic isotope effects were evaluated for the OH + CH4 hydrogen abstraction reaction using two kinetics approaches, ring polymer molecular dynam…
The method of Gaussian weighted trajectories. V. On the 1GB procedure for polyatomic processes
Laurent Bonnet, Joaquin Espinosa-Garcia
In recent years, many chemical reactions have been studied by means of the quasi-classical trajectory (QCT) method within the Gaussian binning (GB) procedure. The latter consists i…