The rate constants for the gas-phase reactions in the silicon carbide chemical vapor deposition of methyltrichlorosilane (Ge, Y. B.; Gordon, M. S.; Battaglia, F.; Fox, R. O. J. Phys. Chem. A 2007, 111, 1462.) were calculated. Transition state theory was applied to the reactions with a well-defined transition state; canonical variational transition state theory was applied to the barrierless rea...

Transition state theory overestimates reaction rates in solution because conventional dividing surfaces between reagents and products are crossed many times by the same reactive trajectory. We describe a recipe for constructing a time-dependent dividing surface free of such recrossings in the presence of noise. The no-recrossing limit of transition state theory thus becomes generally available ...

In this paper, we used quantum chemical approach to shed light on the catalytic mechanism of γ-carbonic anhydrase (γ-CA) to convert carbon dioxide to bicarbonate ion. Density functional theory (DFT) using B3LYP and UB3LYP functional and three split-valance including 6-31G*, 6-311G** and 6-311++G** basis sets were used to calculate the details of electronic structure and electronic energy of act...

An analysis of selected fission fragment angular distributions from helium-ion induced fission is made using an exact theoretical expression. Theoretical anisotropies obtained with the transition state model are compared with their corresponding values deduced from the statistical scission model. The nuclear moment of inertia extracted from the model calculations are compared with their est...

The fundamental assumption of conventional transition state theory is the existence of a dividing surface having the property that trajectories originating in reactants must cross the surface only once and then proceed to products. Recently it has been shown [1, 2] how to construct a dividing surface in phase space for Hamiltonian systems with an arbitrary (but finite) number of degrees of free...

Objective(s) Physiological changes in the body may be utilized as potential triggers for controlled drug delivery. Based on these mechanisms, stimulus-responsive drug delivery has been developed. Materials and Methods In this study, a kind of poly (N-isopropylacrylamide-acrylamide) membrane was prepared by radical copolymerization. Changes in swelling ratios and diameters of the membrane wer...

In this paper the radial deformation and the corresponding stresses in a functionally graded orthotropic hollow cylinder with the variation in thickness and density according to power law and rotating about its axis under pressure is investigated by using Seth's transition theory. The material of the cylinder is assumed to be non-homogeneous and orthotropic. This theory helps to achieve better ...

A practical method for finding free energy barriers for transitions in high-dimensional classical and quantum systems is presented and used to calculate the dissociative sticking probability of H 2 on a metal surface within transition state theory. The reversible work involved in shifting the system confined to a hyperplane from the reactant region towards products is evaluated directly. Quantu...