Browsing School of Chemistry by Subject "Ab initio"
Now showing items 1-4 of 4
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A comprehensive experimental and modeling study of isobutene oxidation
(Elsevier, 2016-03-17)Isobutene is an important intermediate in the pyrolysis and oxidation of higher-order branched alkanes, and it is also a component of commercial gasolines. To better understand its combustion characteristics, a series of ... -
Critical evaluation of thermochemical properties of C-1-C-4 species: updated group-contributions to estimate thermochemical properties
(AIP Publishing, 2015-01-05)A review of literature on enthalpies of formation and molar entropies for alkanes, alkenes, alcohols, hydroperoxides, and their associated radicals has been compiled and critically evaluated. By comparing literature values, ... -
The pyrolysis of 2-methylfuran: a quantum chemical, statistical rate theory and kinetic modelling study
(Royal Society of Chemistry, 2014-01-27)Due to the rapidly growing interest in the use of biomass derived furanic compounds as potential platform chemicals and fossil fuel replacements, there is a simultaneous need to understand the pyrolysis and combustion ... -
A theoretical study of cyclic ether formation reactions
(Elsevier, 2016-06-09)Cyclisation reactions of hydroperoxyl-alkyl radicals forming cyclic ethers and hydroxyl radicals play an important role in low temperature oxidation chemistry. These reactions contribute to the competition be-tween radical ...