ReaxFF molecular dynamics study on the pyrolysis process of cyclohexanone
Thermal fragmentation of carbonyl compounds is important in bio-oil pyrolysis and
combustion. This paper presents pyrolysis simulations of cyclohexanone with ReaxFF-MD …
combustion. This paper presents pyrolysis simulations of cyclohexanone with ReaxFF-MD …
High-level theoretical characterization of the vinoxy radical (• CH2CHO)+ O2 reaction
JD Weidman, RT Allen, KB Moore… - The Journal of chemical …, 2018 - pubs.aip.org
Numerous processes in atmospheric and combustion chemistry produce the vinoxy radical
(• CH 2 CHO). To understand the fate of this radical and to provide reliable energies needed …
(• CH 2 CHO). To understand the fate of this radical and to provide reliable energies needed …
[HTML][HTML] Characterization of the 2-methylvinoxy radical+ O2 reaction: A focal point analysis and composite multireference study
MM Davis, JD Weidman, AS Abbott… - The Journal of …, 2019 - pubs.aip.org
Vinoxy radicals are involved in numerous atmospheric and combustion mechanisms. High-
level theoretical methods have recently shed new light on the reaction of the unsubstituted …
level theoretical methods have recently shed new light on the reaction of the unsubstituted …
Photoinduced C–H bond fission in prototypical organic molecules and radicals
Recent experimental and computational advances have heralded huge progress in the
range and the detail of the database pertaining to photoinduced C–H bond fission …
range and the detail of the database pertaining to photoinduced C–H bond fission …
Photoinduced formation of h-bonded ion pair in hcfc-133a
G Pereira Rodrigues, TM Lopes de Lima… - The Journal of …, 2019 - ACS Publications
High-level multireference electronic structure calculations have been performed to study the
Cl–yield from photoexcited CF3CH2Cl (HCFC-133a). The analysis of this process tells that it …
Cl–yield from photoexcited CF3CH2Cl (HCFC-133a). The analysis of this process tells that it …
Photodissociation Dynamics of Vinoxy Radical via the B̃2A″ State: The H + CH2CO Product Channel
G Sun, X Zheng, K Xu, Y Song… - The Journal of Physical …, 2021 - ACS Publications
Photodissociation dynamics of the jet-cooled vinoxy radical (CH2CHO) via the B̃2A ″state
was studied in the near-ultraviolet (near-UV) region of 308–328 nm using high-n Rydberg H …
was studied in the near-ultraviolet (near-UV) region of 308–328 nm using high-n Rydberg H …
Experimental and computational investigation of vinoxy and 1-methylvinoxy radicals from the unimolecular decay of alkyl-substituted Criegee intermediates
Unimolecular decay of syn-alkyl substituted Criegee intermediates, which form in the
atmosphere via alkene ozonolysis, is an important source of vinoxy radicals, intermediates …
atmosphere via alkene ozonolysis, is an important source of vinoxy radicals, intermediates …
[PDF][PDF] Product Branching in the Photodissociation of Chloroacetaldehyde and the Incorporation of Angular Momentum in Statistical Predictions of Product Branching
JD Adams - 2017 - knowledge.uchicago.edu
Bimolecular reactions underlie virtually all of chemistry and, in particular, their study in the
gas phase allows us to assess the detailed dynamics of such reactions. This provides critical …
gas phase allows us to assess the detailed dynamics of such reactions. This provides critical …
Photodissociation Dynamics of the i-Methylvinoxy Radical at 308, 248, and 225 nm Using Fast Beam Photofragment Translational Spectroscopy
B Nichols, EN Sullivan, M Ryazanov… - The Journal of …, 2017 - ACS Publications
The photodissociation dynamics of the i-methylvinoxy (CH3COCH2) radical have been
studied by means of fast beam coincidence translational spectroscopy. The radical was …
studied by means of fast beam coincidence translational spectroscopy. The radical was …