about
Unimolecular decomposition of 2,5-dimethylfuran: a theoretical chemical kinetic study.First principles studies on the selectivity of dimethoxymethane and methyl formate in methanol oxidation over V2O5/TiO2-based catalysts.Quantum tunneling during interstellar surface-catalyzed formation of water: the reaction H + H2O2 → H2O + OH.Impact of tunneling on hydrogen-migration of the n-propylperoxy radical.Atom tunnelling in the reaction NH3+ + H2 → NH4+ + H and its astrochemical relevance.KiSThelP: a program to predict thermodynamic properties and rate constants from quantum chemistry results.Modeling the gas-phase thermochemistry of organosulfur compounds.A computational methodology for accurate predictions of rate constants in solution: application to the assessment of primary antioxidant activity.XUV-induced reactions in benzene on sub-10 fs timescale: nonadiabatic relaxation and proton migration.Silane-initiated nucleation in chemically active plasmas: validation of density functionals, mechanisms, and pressure-dependent variational transition state calculations.Rotational spectroscopy of the atmospheric photo-oxidation product o-toluic acid and its monohydrate.Comparison of classical reaction paths and tunneling paths studied with the semiclassical instanton theory.How does substitution affect the unimolecular reaction rates of Criegee intermediates?Kinetics of α hydrogen abstractions from thiols, sulfides and thiocarbonyl compounds.Symmetry calculation for molecules and transition states.Variational transition state theory: theoretical framework and recent developments.Reaction kinetics of hydrogen abstraction from polycyclic aromatic hydrocarbons by H atoms.The atmospheric oxidation mechanism of 2-methylnaphthalene.Calculation of the two-dimensional non-separable partition function for two molecular systems.Accurate treatment of two-dimensional non-separable hindered internal rotors.Efficient global representations of potential energy functions: trajectory calculations of bimolecular gas-phase reactions by multiconfiguration molecular mechanics.The atmospheric oxidation mechanism of 1,2,4-trimethylbenzene initiated by OH radicals.Kinetic modeling of hydrogen abstractions involving sulfur radicals.Reaction rates and kinetic isotope effects of H2 + OH → H2O + H.Multi-path variational transition state theory for chemical reaction rates of complex polyatomic species: ethanol + OH reactionsMulti-structural variational transition state theory. Kinetics of the 1,4-hydrogen shift isomerization of the pentyl radical with torsional anharmonicityHigh-level direct-dynamics variational transition state theory calculations including multidimensional tunneling of the thermal rate constants, branching ratios, and kinetic isotope effects of the hydrogen abstraction reactions from methanol by atomiAutomatic Mechanism and Kinetic Model Generation for Gas- and Solution-Phase Processes: A Perspective on Best Practices, Recent Advances, and Future Challenges
P2860
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P2860
description
im Juli 2007 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в липні 2007
@uk
name
Symmetry numbers and chemical reaction rates
@en
Symmetry numbers and chemical reaction rates
@nl
type
label
Symmetry numbers and chemical reaction rates
@en
Symmetry numbers and chemical reaction rates
@nl
prefLabel
Symmetry numbers and chemical reaction rates
@en
Symmetry numbers and chemical reaction rates
@nl
P2093
P1476
Symmetry numbers and chemical reaction rates
@en
P2093
Antonio Fernández-Ramos
Benjamin A. Ellingson
Rubén Meana-Pañeda
P2888
P304
P356
10.1007/S00214-007-0328-0
P577
2007-07-11T00:00:00Z