Ab initio kinetics of the HOSO 2+ 3 O 2→ SO 3+ HO 2 reaction
The detailed kinetic mechanism of the HOSO2+ 3O2 reaction, which plays a pivotal role in
the atmospheric oxidation of SO2, was investigated using accurate electronic structure …
the atmospheric oxidation of SO2, was investigated using accurate electronic structure …
Ab initio kinetics of the CH 3 NH+ NO 2 reaction: formation of nitramines and N-alkyl nitroxides
This study provides a detailed understanding of how the reaction between CH3NH, one of
the primary products of the CH3NH2+ OH/Cl reactions, and NOx occurs in the atmosphere …
the primary products of the CH3NH2+ OH/Cl reactions, and NOx occurs in the atmosphere …
Ab initio dynamics of hydrogen abstraction from N 2 H 4 by OH radicals: an RRKM-based master equation study
The detailed reaction mechanism of the N2H4+ OH reaction is comprehensively reported for
a wide range of conditions (ie, T= 200–3000 K & P= 1–7600 Torr) using the CCSD …
a wide range of conditions (ie, T= 200–3000 K & P= 1–7600 Torr) using the CCSD …
Ab initio kinetics of the C 2 H 2+ NH 2 reaction: a revisited study
This work provides a rigorous detailed kinetic study on the C2H2+ NH2 reaction in a wide
range of conditions (T= 250–2000 K & P= 1–76000 Torr). In particular, the composite …
range of conditions (T= 250–2000 K & P= 1–76000 Torr). In particular, the composite …
Theoretical kinetics of the C2H4+ NH2 reaction
The detailed kinetic mechanism of the C 2 H 4+ NH 2 reaction, an important reaction in both
combustion and atmospheric chemistry, is first theoretically reported for a wide range of …
combustion and atmospheric chemistry, is first theoretically reported for a wide range of …
Thermal decomposition of oxetan-2-one molecule in the light of DFT and CASPT2 modelling
K Pustuła, A Płonka, M Makowski - Computational and Theoretical …, 2018 - Elsevier
Only one path of oxetan-2-one pyrolysis, which results in carbon dioxide and ethene, was
observed experimentally. Two other paths resulting in ketene and formaldehyde or acetyl …
observed experimentally. Two other paths resulting in ketene and formaldehyde or acetyl …