Semiclassical analysis of the quantum instanton approximation
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Identification of kinetic models is an important task for monitoring, control and optimization of industrial processes. Robust kinetic models are often based on first principles, which describe the evolution of states – number of moles, temperature and vol ...
Nuclear tunneling and other nuclear quantum effects have been shown to play a significant role in molecules as large as enzymes even at physiological temperatures. I discuss how these quantum phenomena can be accounted for rigorously using Feynman path int ...
The kinetics of uranium(VI) reduction by Shewanella oneidensis strain MR-1 was studied for varied pH and concentrations of dissolved inorganic carbon (DIC) and calcium. These are key variables affecting U(VI) speciation in aqueous systems. For all conditio ...
A general method for the direct evaluation of the temperature dependence of the quantum-mechanical reaction rate constant in many-dimensional systems is described. The method is based on the quantum instanton approximation for the rate constant, thermodyna ...
Two different types of perturbations of an SCWR-like fuel lattice have been investigated experimentally in the central test zone of the PROTEUS zero-power research reactor at the Paul Scherrer Institute in Switzerland. In each case, a campaign of high-reso ...
A software tool for the simulation of one-dimensional unsaturated flow and solute transport together with biogeochemical reactions in the vadose zone was developed by integrating a numerical solution of Richards' equation into the geochemical modelling fra ...
The identification of reaction kinetics involves the determination of a model structure (reaction stoichiometry, rate laws for all reactions) and its corresponding parameters from experimental data. An incremental identification approach for determining th ...
Path integral implementation of the quantum instanton approximation currently belongs among the most accurate methods for computing quantum rate constants and kinetic isotope effects, but its use has been limited due to the rather high computational cost. ...
The electron self-exchange reaction FeCl(OH2)(5)(2+) + Fe(OH2)(6)(2+) -> Fe(OH2)(6)(2+) + FeCl(OH2)(5)(2+), proceeding via the inner-sphere pathway, was investigated with quantum chemical methods. Geometry and vibrational frequencies of the precursor/succe ...
The electron self-exchange reaction CrCl(OH2)5(2+) + Cr(OH2)6(2+) -> Cr(OH2)(6)(2+) + CrCl(OH2)(5)(2+), proceeding via the inner-sphere pathway, was investigated with quantum-chemical methods. Geometry and vibrational frequencies of the precursor/successor ...