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Journal of the American Chemical Society, ISSN 0002-7863, 11/2016, Volume 138, Issue 43, pp. 14409 - 14422
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2017, Volume 19, Issue 11, pp. 8091 - 8100
The OH+SO2 reaction plays a critical role in understanding the oxidation of SO2 in the atmosphere, and its rate constant is critical for clarifying the fate of... 
ACID CATALYZED-HYDROLYSIS | QUANTUM RRK THEORY | TEMPERATURE-DEPENDENCE | GAS-PHASE REACTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SULFURIC-ACID | DENSITY-FUNCTIONAL THEORY | FALL-OFF RANGE | THERMAL UNIMOLECULAR REACTIONS | COLLISION RATE CONSTANTS | TRANSITION-STATE THEORY
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 11/2017, Volume 139, Issue 44, pp. 15821 - 15835
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 12/2018, Volume 140, Issue 50, pp. 17556 - 17570
Hydroperoxyalkylperoxy species (OOQOOH) are important intermediates that are generated during the autoignition of transport fuels. A key reaction of... 
DENSITY FUNCTIONALS | QUANTUM RRK THEORY | VIBRATIONAL FREQUENCIES | LOW-TEMPERATURE OXIDATION | CHEMICAL-KINETICS | TORSIONAL ANHARMONICITY | PLUS O-2 | REACTION PATHWAYS | CHEMISTRY, MULTIDISCIPLINARY | UNIMOLECULAR REACTIONS | TRANSITION-STATE THEORY | Chemistry
Journal Article
Combustion and Flame, ISSN 0010-2180, 11/2018, Volume 197, pp. 449 - 462
H-atom abstraction and addition are the two most important reactions in alkene oxidation. As a complement of our synchronization work of 3-hexene chemistry... 
H-atom abstraction | Addition | Transition state theory | Rate coefficient | 3-Hexene | SYSTEM | QUANTUM RRK THEORY | MECHANISM | ENERGY & FUELS | HO2 | ALDEHYDES | COUPLED-CLUSTER | ENGINEERING, MECHANICAL | REACTION-RATE PREDICTION | TRANSITION-STATE THEORY | ENGINEERING, CHEMICAL | THERMODYNAMICS | ENGINEERING, MULTIDISCIPLINARY | POTENTIAL-ENERGY SURFACE
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 12/2018, Volume 2, Issue 48, pp. 3475 - 3479
The F E integral for the normalized Boltzmann-weighted number of unimolecular states above the threshold energy is the key quantity for computing the collision... 
QUANTUM RRK THEORY | APPROXIMATION | KINETICS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SYSTEMS | RADICALS | THERMAL UNIMOLECULAR REACTIONS | Pressure dependence | Density of states | Pressure effects | Rate constants | Mathematical analysis | Rate theory | Efficiency | Computing time | Energy transfer | Collision dynamics | Chemistry | Physics
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 07/2017, Volume 121, Issue 26, pp. 4868 - 4880
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 06/2017, Volume 13, Issue 6, pp. 2511 - 2522
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 12/2018, Volume 20, Issue 48, pp. 30475 - 30479
The FE integral for the normalized Boltzmann-weighted number of unimolecular states above the threshold energy is the key quantity for computing the collision... 
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 04/2018, Volume 122, Issue 14, pp. 3547 - 3555
The need for renewable and cleaner sources of energy has made biofuels an interesting alternative to fossil fuels, especially in the case of butanol isomers,... 
OXIDATION | BIOFUELS | QUANTUM RRK THEORY | COMBUSTION | SHOCK-TUBE | RATE CONSTANTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MECHANISMS | RADICALS | BUTANOL | TRANSITION-STATE THEORY
Journal Article
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, ISSN 0002-7863, 11/2019, Volume 141, Issue 46, pp. 18531 - 18543
The OH radical plays an important role in combustion, and isopentanol (3-methylbutan-1-ol) is a promising sustainable fuel additive and second-generation... 
DENSITY FUNCTIONALS | QUANTUM RRK THEORY | VIBRATIONAL FREQUENCIES | LOW-TEMPERATURE OXIDATION | HYDROGEN ABSTRACTION | MOLECULAR-ORBITAL METHODS | RATE CONSTANTS | VARIATIONAL TRANSITION-STATE | TORSIONAL ANHARMONICITY | MAIN-GROUP THERMOCHEMISTRY | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 1991, Volume 94, Issue 2, pp. 1046 - 1059
Journal Article
EUROPEAN PHYSICAL JOURNAL D, ISSN 1434-6060, 11/2017, Volume 71, Issue 11
Scattering cross sections for positive H-3(+) ions in water vapour were calculated by a simple but quite general theory and then assessed by using the... 
UNIMOLECULAR REACTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | RRK | OPTICS
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 1991, Volume 186, Issue 1, pp. 65 - 72
A simple method of generating quantized ro-vibrational densities of states based only on the thermodynamic data is presented. The result is a smooth function... 
RRK | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Journal Article
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