Comparison of multifidelity machine learning models for potential energy surfaces
Multifidelity modeling is a technique for fusing the information from two or more datasets into
one model. It is particularly advantageous when one dataset contains few accurate results …
one model. It is particularly advantageous when one dataset contains few accurate results …
Stereoisomer-dependent unimolecular kinetics of 2, 4-dimethyloxetanyl peroxy radicals
2, 4, dimethyloxetane is an important cyclic ether intermediate that is produced from
hydroperoxyalkyl (QOOH) radicals in the low-temperature combustion of n-pentane …
hydroperoxyalkyl (QOOH) radicals in the low-temperature combustion of n-pentane …
Experimental evidence of dioxole unimolecular decay pathway for isoprene-derived Criegee intermediates
Ozonolysis of isoprene, one of the most abundant volatile organic compounds emitted into
the Earth's atmosphere, generates two four-carbon unsaturated Criegee intermediates …
the Earth's atmosphere, generates two four-carbon unsaturated Criegee intermediates …
Infrared spectroscopic signature of a hydroperoxyalkyl radical (• QOOH)
Infrared (IR) action spectroscopy is utilized to characterize a prototypical carbon-centered
hydroperoxyalkyl radical (• QOOH) transiently formed in the oxidation of volatile organic …
hydroperoxyalkyl radical (• QOOH) transiently formed in the oxidation of volatile organic …
Reaction mechanisms of a cyclic ether intermediate: Ethyloxirane
MG Christianson, AC Doner, MM Davis… - … Journal of Chemical …, 2021 - Wiley Online Library
Oxiranes are a class of cyclic ethers formed in abundance during low‐temperature
combustion of hydrocarbons and biofuels, either via chain‐propagating steps that occur from …
combustion of hydrocarbons and biofuels, either via chain‐propagating steps that occur from …
Formic acid catalyzed isomerization and adduct formation of an isoprene-derived Criegee intermediate: experiment and theory
Isoprene is the most abundant non-methane hydrocarbon emitted into the Earth's
atmosphere. Ozonolysis is an important atmospheric sink for isoprene, which generates …
atmosphere. Ozonolysis is an important atmospheric sink for isoprene, which generates …
High level ab initio investigation of the catalytic effect of water on formic acid decomposition and isomerization
Formic acid (FA) is a ubiquitous molecule found in the atmosphere, and is relevant to many
important processes. The FA molecule generally exists as the trans isomer, which can …
important processes. The FA molecule generally exists as the trans isomer, which can …
Characterization of the low-temperature oxidation chemistry of an unsaturated aldehyde 2-butenal in a Jet-stirred reactor
Unsaturated aldehydes such as butenal are essential intermediates in the combustion of
various alkenes and oxygenated biofuels. 2-Butenal is a typical intermediate included in the …
various alkenes and oxygenated biofuels. 2-Butenal is a typical intermediate included in the …
[HTML][HTML] Internally Catalyzed Hydrogen Atom Transfer (I-CHAT)—A New Class of Reactions in Combustion Chemistry
The current paradigm of low-T combustion and autoignition of hydrocarbons is based on the
sequential two-step oxygenation of fuel radicals. The key chain-branching occurs when the …
sequential two-step oxygenation of fuel radicals. The key chain-branching occurs when the …
Kinetic Stability of Pentazole
The utility of high energy density materials (HEDMs) comes from their thermodynamic
properties which arise from specific structural features that contribute to energy storage …
properties which arise from specific structural features that contribute to energy storage …