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Physical Chemistry Chemical Physics, ISSN 1463-9076, 04/2016, Volume 18, Issue 15, pp. 10097 - 10108
The growth of anionic silicon hydride clusters is a critically important process in nanodusty plasmas. In the current study, we focus on the formation of... 
Functionals | Mathematical analysis | Clusters | Silicon | Formations | Hydrides | Plasmas | Density
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
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 01/2019, Volume 141, Issue 1, pp. 611 - 617
Kinetics measurements on radical-radical reactions are often unavailable experimentally, and obtaining quantitative rate constants for such reactions by... 
Chemistry
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 the American Chemical Society, ISSN 0002-7863, 01/2019, Volume 141, Issue 1, pp. 611 - 617
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2017, Volume 19, Issue 11, pp. 8091 - 8100
The OH + SO2reaction plays a critical role in understanding the oxidation of SO2in the atmosphere, and its rate constant is critical for clarifying the fate of... 
Journal Article
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, ISSN 0002-7863, 08/2019, Volume 141, Issue 34, pp. 13320 - 13323
Localized surface plasmons generated on metallic nanostructures provide an efficient driving force for catalyzing chemical reactions, the kinetics of which... 
SPACE | SPECTROSCOPY | SOLAR | ENERGY-TRANSFER | METAL | CHEMISTRY, MULTIDISCIPLINARY | 2ND-ORDER PERTURBATION-THEORY | Index Medicus
Journal Article
Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, 06/2018, Volume 115, Issue 24, p. 6135
Criegee intermediates (i.e., carbonyl oxides with two radical sites) are known to be important atmospheric reagents; however, our knowledge of their reaction... 
Temperature | Rate constants | Oxides | Biochemistry | Sulfur dioxide | Intermediates | Atmospheric chemistry | Functionals | Correlation analysis | Atmosphere | Reaction kinetics | Reagents | Decay | Tunneling | Molecular chemistry | Anharmonicity | Kinetics | Curvature | Acetone | Carbonyls
Journal Article
Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, 05/2018, Volume 115, Issue 24
Criegee intermediates (i.e., carbonyl oxides with two radical sites) are known to be important atmospheric reagents; however, our knowledge of their reaction... 
Science & Technology - Other Topics
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 03/2017, Volume 19, Issue 11, p. 8091
The OH + SO reaction plays a critical role in understanding the oxidation of SO in the atmosphere, and its rate constant is critical for clarifying the fate of... 
Chemistry | Physics
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 06/2017, Volume 13, Issue 6, p. 2511
For molecules with multiple torsions, an accurate evaluation of the molecular partition function requires consideration of multiple structures and their... 
Level (quantity) | Thermochemistry | Approximation | Test procedures | Conformational analysis | Computing costs | Molecular chains | Partitions | Electronic structure | Mathematical analysis | Searching | Density functional theory | Anharmonicity | Torsion | Pentanone
Journal Article
ISSN 1463-9076, 9/2018, Volume 2, Issue 35, pp. 2372 - 2378
The accuracy of density functional theory (DFT) is often judged by predicted dissociation energies, but one should also consider charge densities as... 
Journal Article
Combustion and Flame, ISSN 0010-2180, 11/2018, Volume 197, p. 88
Hydroperoxyalkylperoxy species are important intermediates that are generated during the autoignition of transport fuels. In combustion, the fate of... 
Rate constants | Fluidized bed combustion | Hydrogen | Isomerization | Flame retardants | Alkanes | Combustion | Spontaneous combustion | Pressure dependence | Electronic structure | Computation | Mathematical analysis | Reaction kinetics | Anharmonicity | Oxidation | Mathematical models | Alternative fuels
Journal Article
ISSN 1463-9076, 2/2017, Volume 19, Issue 8, pp. 5839 - 5854
Accurately predicting bond length and bond dissociation energy for bimetallic diatomic molecules that involve metal-metal multiple bonds is a great challenge... 
Journal Article
Energy & Environmental Science, ISSN 1754-5692, 01/2019, Volume 12, Issue 9, pp. 2741 - 2750
Batteries with Li metal anodes have the desirable feature of high energy density; however, the notorious problem of Li dendrite formation has impeded their... 
Perchlorate | Conduction | Lithium manganese oxides | Metals | Ion transport | High temperature | Batteries | Electrolytic cells | Anions | Flux density | Energy | Perchloric acid | Quantum mechanics | Electrolytes | Dendrites | Copper | Metal-organic frameworks | Dendritic structure
Journal Article
Chemical Society Reviews, ISSN 0306-0012, 12/2017, Volume 46, Issue 24, pp. 7548 - 7596
Journal Article
ISSN 1463-9076, 3/2017, Volume 19, Issue 11, pp. 891 - 81
The OH + SO 2 reaction plays a critical role in understanding the oxidation of SO 2 in the atmosphere, and its rate constant is critical for clarifying the... 
Journal Article
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