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JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 09/2017, Volume 121, Issue 35, pp. 6580 - 6602
The fidelity of combustion simulations is strongly dependent on the accuracy of the underlying thermochemical properties for the core combustion species that... 
ACCURATE | LOW-TEMPERATURE COMBUSTION | CORRELATED MOLECULAR CALCULATIONS | FORMATION ENTHALPIES | KINETICS | ZERO-POINT ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | HIGHER EXCITATIONS | CHEMISTRY, PHYSICAL | COMPOUND METHODS CBS-QB3 | CBS-APNO | GAUSSIAN-BASIS SETS
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 04/2018, Volume 20, Issue 16, pp. 10607 - 10627
Alkylated aromatics constitute a significant fraction of the components commonly found in commercial fuels. Toluene is typically considered as a reference... 
GASOLINE SURROGATE COMPONENTS | RATE COEFFICIENTS | HIGH-PRESSURE | LAMINAR BURNING VELOCITY | SHOCK-TUBE | ELEMENTARY REACTIONS | RATE CONSTANTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | TEMPERATURE OXIDATION | PART 2 | THERMAL-DECOMPOSITION
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 11/2013, Volume 117, Issue 46, pp. 12146 - 12154
We consider an alternative formulation of the master equation for complex-forming chemical reactions with multiple wells and bimolecular products. Within this... 
DETAILED BALANCE | PRESSURE | RECOMBINATION | DEPENDENT RATE COEFFICIENTS | AUTOMATIC ESTIMATION | KINETICS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SYSTEMS | PHENOMENOLOGICAL RATE COEFFICIENTS | Formulations | Balances (scales) | Mathematical analysis | Isomerization | Physical chemistry | Eigenvalues | Chemical reactions | Isomers
Journal Article
Accounts of Chemical Research, ISSN 0001-4842, 04/2018, Volume 51, Issue 4, pp. 978 - 985
Conspectus Alkene ozonolysis is a primary oxidation pathway for anthropogenic and biogenic alkenes emitted into the troposphere. It is also an important source... 
CONFORMER-DEPENDENT REACTIVITY | ATMOSPHERIC CHEMISTRY | BOUNDARY-LAYER | WATER-VAPOR | KINETICS | GAS-PHASE | OZONE | ALKENE OZONOLYSIS | CARBONYL OXIDES | CHEMISTRY, MULTIDISCIPLINARY | TORCH CAMPAIGN | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Journal Article
JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 03/2019, Volume 150, Issue 11
Quasiclassical trajectories are used to compute nonthermal rate constants, k*, for abstraction reactions involving highly-excited methane CH4* and the radicals... 
OXYGEN | NONEQUILIBRIUM | 1ST-PRINCIPLES THEORY | METHANE | DISSOCIATION | MODE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | CHEMISTRY, PHYSICAL | BOND | CH4 | COLLISIONS
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 01/2014, Volume 136, Issue 2, pp. 528 - 546
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 09/2006, Volume 110, Issue 36, pp. 10528 - 10544
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 04/2012, Volume 116, Issue 13, pp. 3325 - 3346
The kinetics of the reaction of molecular oxygen with hydroperoxyalkyl radicals have been studied theoretically. These reactions, often referred to as second... 
OXIDATION | KINETICS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | PRODUCT FORMATION | CHEMISTRY | DECOMPOSITION | CHEMISTRY, PHYSICAL | RADICALS | PROPYL | AUTOIGNITION | THEORETICAL RATE COEFFICIENTS | ALKYL PLUS O-2
Journal Article
International Journal of Chemical Kinetics, ISSN 0538-8066, 07/2012, Volume 44, Issue 7, pp. 444 - 474
An updated H2/O2 kinetic model based on that of Li et al. (Int J Chem Kinet 36, 2004, 566–575) is presented and tested against a wide range of combustion... 
SHOCK-TUBE MEASUREMENTS | FLASH-PHOTOLYSIS | LAMINAR BURNING VELOCITIES | RATE CONSTANTS | ELEVATED PRESSURES | CHEMISTRY, PHYSICAL | RAPID COMPRESSION MACHINE | IGNITION DELAY TIMES | FALL-OFF RANGE | FLAME SPEEDS | THERMAL UNIMOLECULAR REACTIONS
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 05/2007, Volume 111, Issue 19, pp. 3802 - 3811
In this paper, we employ state of the art quantum chemical and transition state theory methods in making a priori kinetic predictions for the abstraction... 
MULTIREFERENCE PERTURBATION-THEORY | QUADRATIC CONFIGURATION-INTERACTION | REFERENCE WAVE-FUNCTIONS | NEGATIVE ACTIVATION-ENERGIES | RATE CONSTANTS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | OXYGEN-ATOMS | UNIMOLECULAR DISSOCIATIONS | LOW-TEMPERATURE KINETICS | TRANSITION-STATE THEORY
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 04/2013, Volume 117, Issue 13, pp. 2718 - 2727
In this article we make theoretical predictions of the thermal rate coefficients for a series of elementary reactions on a C3H7 potential. Perhaps most... 
HYDROXYL RADICALS | METHYL RADICALS | ETHYL RADICALS | KINETICS | RATE CONSTANTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DECOMPOSITION | CHEMISTRY, PHYSICAL | PHENOMENOLOGICAL RATE COEFFICIENTS | H-ATOMS | 2-DIMENSIONAL MASTER EQUATION | BETA-SCISSION REACTIONS
Journal Article
PROCEEDINGS OF THE COMBUSTION INSTITUTE, ISSN 1540-7489, 2015, Volume 35, pp. 447 - 455
Although the reactions of fuel-radicals with other dominant flame radicals such as H and CH3 are important reactions in low-pressure flames, they have not been... 
METHYL FORMATE | RATE COEFFICIENTS | Rate constants | Theory | ENERGY & FUELS | AB-INITIO | Biofuels | COMBUSTION CHEMISTRY | THERMAL-DECOMPOSITION | ENGINEERING, MECHANICAL | TRANSITION-STATE THEORY | PREDICTIVE THEORY | ENGINEERING, CHEMICAL | Ab initio | THERMODYNAMICS | Chemical kinetics | MASTER EQUATION | METHANOL DECOMPOSITION | TEMPERATURE RATE CONSTANTS
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 10/2017, Volume 121, Issue 40, pp. 7433 - 7445
The oxidation chemistry of the simplest conjugated hydrocarbon, 1,3-butadiene, can provide a first step in understanding the role of polyunsaturated... 
DENSITY FUNCTIONALS | CHEMICAL-REACTIONS | MOLECULAR CALCULATIONS | UNIMOLECULAR GAS REACTIONS | HYDROGEN-ATOMS | FORMATION ENTHALPIES | RATE CONSTANTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | COMPOUND METHODS CBS-QB3 | GAUSSIAN-BASIS SETS | ACTIVE THERMOCHEMICAL TABLES
Journal Article
Nature Chemistry, ISSN 1755-4330, 08/2017, Volume 9, Issue 11, pp. 1078 - 1082
Termolecular association reactions involve ephemeral collision complexes-formed from the collision of two molecules that collide with a third and chemically... 
HYDROGEN | RATES | TEMPERATURE | KINETICS | MASTER EQUATION | CHEMISTRY, MULTIDISCIPLINARY | DEPENDENCE | ATOM | Planetary atmospheres | Collision complexes | Planetary environments | Chain branching | Association reactions | Combustion | Flame propagation | Collision dynamics | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Journal Article