The kinetics and mechanism of the reaction of 5-nitro-1H-benzo[d] imidazole to produce 6-nitro-1H-benzo[d] imidazole was studied by employing hybrid meta-density functional theory. MPWBlK/6-31+G** level calculations were carried out to obtain energies and optimize the geometries of all stationary points along the PES, and determine the harmonic vibrational frequencies. Two transition states (TS...

With the merit of high capacity, safety, and low cost, zinc-ion batteries (ZIBs) possess huge application potential in domain large-scale energy storage. However, due to relatively narrow voltage window large lattice distortion cationic redox reaction, ZIBs tend present density, poor kinetics, unstable cyclic performance. Anion chemistry seems provide a novel strategy solve these issues from di...

This article is a survey of the recent use of some techniques from computational algebraic geometry to address mathematical challenges in systems biology. (Bio)chemical reaction networks de ne systems of ordinary di erential equations with many parameters, which are needed for numerical simulations but that can be practically or provably impossible to identify. Under the standard modeling of ma...

A new asymptotic method is presented for the analysis of the traveling waves in the onedimensional reaction-diffusion system with the diffusion with a finite velocity and KolmogorovPetrovskii-Piskunov kinetics. The analysis makes use of the path-integral approach, scaling procedure and the singular perturbation techniques involving the large deviations theory for the Poisson random walk. The ex...

The kinetic theory of the substrate reaction during modification of enzyme activity previously described [Tsou (1988) Adv. Enzymol. Relat. Areas Mol. Biol. 61, 381-436] has been applied to a study on the kinetics of the course of inactivation of aminoacylase by 1,10-phenanthroline. Upon dilution of the enzyme that had been incubated with 1,10-phenanthroline into the reaction mixture, the activi...

The effect of mechanical activation on structural changes and kinetics of carbothermic reduction of hematite with graphite was studied in this research. Hematite powder mixture with graphite (with stoichiometry ratio C/O=1) was milled for the time periods of zero to 50 hours, and the structural changes were studied using X ray diffraction (XRD). The effect of mechanical activation on the kineti...

Monotone systems are dynamical systems for which the flow preserves a partial order. Some applications will be briefly reviewed in this paper. Much of the appeal of the class of monotone systems stems from the fact that roughly, most solutions converge to the set of equilibria. However, this usually requires a stronger monotonicity property which is not always satisfied or easy to check in appl...