Thermochemistry of proton-coupled electron transfer reagents and its implications
Many, if not most, redox reactions are coupled to proton transfers. This includes most
common sources of chemical potential energy, from the bioenergetic processes that power …
common sources of chemical potential energy, from the bioenergetic processes that power …
Kinetics of elementary reactions in low-temperature autoignition chemistry
Advanced low-temperature combustion concepts that rely on compression ignition have
placed new technological demands on the modeling of low-temperature oxidation in general …
placed new technological demands on the modeling of low-temperature oxidation in general …
A Hierarchical and Comparative Kinetic Modeling Study of C1 − C2 Hydrocarbon and Oxygenated Fuels
WK Metcalfe, SM Burke, SS Ahmed… - International Journal of …, 2013 - Wiley Online Library
ABSTRACT A detailed chemical kinetic mechanism has been developed to describe the
oxidation of small hydrocarbon and oxygenated hydrocarbon species. The reactivity of these …
oxidation of small hydrocarbon and oxygenated hydrocarbon species. The reactivity of these …
Benchmarking compound methods (CBS-QB3, CBS-APNO, G3, G4, W1BD) against the active thermochemical tables: a litmus test for cost-effective molecular …
The theoretical atomization energies of some 45 C x H y O z molecules present in the Active
Thermochemical Tables compilation and of particular interest to the combustion chemistry …
Thermochemical Tables compilation and of particular interest to the combustion chemistry …
High-Pressure Rate Rules for Alkyl + O2 Reactions. 1. The Dissociation, Concerted Elimination, and Isomerization Channels of the Alkyl Peroxy Radical
SM Villano, LK Huynh, HH Carstensen… - The Journal of Physical …, 2011 - ACS Publications
The reactions of alkyl peroxy radicals (RO2) play a central role in the low-temperature
oxidation of hydrocarbons. In this work, we present high-pressure rate estimation rules for …
oxidation of hydrocarbons. In this work, we present high-pressure rate estimation rules for …
Automated reaction kinetics of gas-phase organic species over multiwell potential energy surfaces
Automation of rate-coefficient calculations for gas-phase organic species became possible
in recent years and has transformed how we explore these complicated systems …
in recent years and has transformed how we explore these complicated systems …
Intramolecular hydrogen migration in alkylperoxy and hydroperoxyalkylperoxy radicals: accurate treatment of hindered rotors
We have calculated the thermochemistry and rate coefficients for stable molecules and
reactions in the title reaction families using CBS-QB3 and B3LYP/CBSB7 methods. The …
reactions in the title reaction families using CBS-QB3 and B3LYP/CBSB7 methods. The …
Revising the mechanism of polymer autooxidation
G Gryn'ova, JL Hodgson, ML Coote - Organic & biomolecular chemistry, 2011 - pubs.rsc.org
The basic scheme for autooxidation of polymers, originally developed by Bolland, Gee and
co-workers for rubbers and lipids, is now widely applied to all types of polymeric materials …
co-workers for rubbers and lipids, is now widely applied to all types of polymeric materials …
Functional independent scaling relation for ORR/OER catalysts
R Christensen, HA Hansen, CF Dickens… - The Journal of …, 2016 - ACS Publications
A widely used adsorption energy scaling relation between OH* and OOH* intermediates in
the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER), has previously …
the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER), has previously …
High-Pressure Rate Rules for Alkyl + O2 Reactions. 2. The Isomerization, Cyclic Ether Formation, and β-Scission Reactions of Hydroperoxy Alkyl Radicals
SM Villano, LK Huynh, HH Carstensen… - The Journal of Physical …, 2012 - ACS Publications
The unimolecular reactions of hydroperoxy alkyl radicals (QOOH) play a central role in the
low-temperature oxidation of hydrocarbons as they compete with the addition of a second …
low-temperature oxidation of hydrocarbons as they compete with the addition of a second …