Recent advances in quantum scattering calculations on polyatomic bimolecular reactions
B Fu, X Shan, DH Zhang, DC Clary - Chemical Society Reviews, 2017 - pubs.rsc.org
This review surveys quantum scattering calculations on chemical reactions of polyatomic
molecules in the gas phase published in the last ten years. These calculations are useful …
molecules in the gas phase published in the last ten years. These calculations are useful …
From electronic structure to model application of key reactions for gasoline/alcohol combustion: Hydrogen-atom abstractions by CH3Ȯ radical
KK Yalamanchi, X Bai, ND Fernando, AS Lua… - Combustion and …, 2023 - Elsevier
H-atom abstraction by methoxy radical (CH 3 Ȯ) plays an important role in capturing the
kinetics of reactions between gasoline components and alcohols. This study focuses on …
kinetics of reactions between gasoline components and alcohols. This study focuses on …
Ab initio kinetics for H-atom abstraction from C1–C5 hydrocarbon and oxygenated species by CH3Ȯ radicals
X Ren, X Bai, M Jia, S Liu, Y Han, R Tang, S Cheng… - Combustion and …, 2024 - Elsevier
Hydrogen atom abstraction by methoxy (CH 3 Ȯ) radicals plays an important role in
gasoline/ethanol combustion chemistry. Detailed kinetic reactions for H-atom abstraction by …
gasoline/ethanol combustion chemistry. Detailed kinetic reactions for H-atom abstraction by …
QM/MM Study of the H2 Formation on the Surface of a Water Ice Grain Doped With Formaldehyde: Molecular Dynamics and Reaction Kinetics
B Kerkeni, M Boukallaba, M Hechmi… - Frontiers in Astronomy …, 2022 - frontiersin.org
Formaldehyde has been widely observed in the icy mantle of interstellar grains. H2CO may
be formed from successive hydrogenations of CO and may further contribute to the chemical …
be formed from successive hydrogenations of CO and may further contribute to the chemical …