Bayesian statistics is one of the most recent methods used to improve the calculation accuracy of the abundance of primary nuclei after the Big Bang and their reaction rates. In this study, Bayesian statistics is used to fit the S-factor and also calculate the rate of astrophysical reactions d...
A complete evaluation of the reaction rate constant for the S(N)2 reaction Cl- + CH3Cl --> ClCH3 + Cl- in water is performed within the continuum solvent approximation. The sequence of calculational steps involves the quantum-chemical (in terms of the self-consistent reaction field theory)...
The 18O isotope exchange rate between firn air CO2 and the firn matrix at three Antarctic sites [1] Having measured 18O of firn air CO2 for three Antarctic sites (Dronning Maud Land, Dome Concordia, and Berkner Island), we established that at depth th... SS Assonov,CAM Brenninkmeijer,...
The relationship of the rate constants of the forward and the reverse reaction as well as of the equilibrium constant furnish valid results both in the absence of catalyst and in the presence of acid or basic catalysts. The values obtained for the energy of activation of the forward and the ...
The Rieske [2Fe-2S] iron-sulfur protein of cytochrome bc 1 functions as the initial electron acceptor in the rate-limiting step of the catalytic reaction. ... DJ Kolling,JS Brunzelle,SM Lhee,... - 《Structure》 被引量: 118发表: 2007年 ...
Polyrateis a suite of computer programs for the calculation of chemical reaction rates of polyatomic species (including atoms and diatoms as special cases) by variational transition state theory (VTST); conventional transition state theory is also supported.Polyratecan calculate the rate constants for...
MCTDH Calculation of Flux Correlation Functions: Rates and Reaction Probabilities for Polyatomic Chemical ReactionsMCTDH calculationflux correlation functionsratesreaction probabilitiespolyatomic chemical reactionsquantum transition‐state conceptrate constant calculations...
The application of laminar flame sheet models, chemical equilibrium assumptions, probability density functions of different forms, and truncated series expansion of reaction rate expressions are considered together with the use of probability density function transport equations and their (Monte Carlo) ...
Calculation of the Individual Rate Constants for the Crossed Propagation Reaction of Binary First-Order Copolymerizationdoi:10.1080/00222338108066429The problem of describing quantitatively the selectivity of cationic copolymerizations leads to a new method of calculating kinetic parameters of the copolymerization...
Chromium evaporation is expected to be an important oxidation mechanism with the types of nickel-base alloys proposed for use above 650°C in advanced-steam boilers and turbines. It is shown that laboratory experiments, with much lower steam velocities and usually much lower total pressure than ...