Semiclassical analysis of the quantum instanton approximation
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The kinetics of chlorination of several phenolic compounds and the corresponding formation of chloroform were investigated at room temperature. For the chlorination of phenolic compounds, second-order kinetics was observed, first-order in chlorine, and fir ...
We have investigated different possible mechanisms for the cis-trans isomerization in triply bonded ditungsten complexes with stoichiometry W2Cl4(NHEt)2(PMe3)2 using static d. functional calcns. as well as Car-Parrinello simulations. Our studies reveal an ...
The rates of intramolecular proton transfer are calculated on a full-dimensional reactive electronic potential energy surface that incorporates high-level ab initio calculations along the reaction path and by using classical transition state theory, path-i ...
Carbonate radical (CO3-) is a powerful oxidant that is present in sunlit surface waters and in waters treated by advanced oxidation processes. The production of CO3- in aqueous solution through oxidation of carbonate anion by excited triplet states of arom ...
In recent years, chemometric methods for the analysis of multivariate kinetic data have considerably progressed. Kinetic hard-modelling is one of these methods that is based on the rate law and used to determine the kinetic parameters (e.g. rate constants) ...
Recent experiments have confirmed the importance of nuclear quantum effects even in large biomolecules at physiological temperature. Here we describe how the path integral formalism can be used to describe rigorously the nuclear quantum effects on equilibr ...
Kinetic hard-modelling of multivariate spectroscopic data [1, 2] is a well-established method for the determination of reaction mechanisms and associated rate constants. Kinetic hard-modelling relies on a hard model defined by kinetic rate laws and require ...
This study investigates the factors that determine parameter uncertainty when applying predefined, existing models to predict the performance of a full scale treatment system from environmental engineering. The analysis is performed for ozonation of surfac ...
A general quantum-mechanical method for computing kinetic isotope effects is presented. The method is based on the quantum-instanton approximation for the rate constant and on the path-integral Metropolis–Monte Carlo evaluation of the Boltzmann operator ma ...
The potential of chlorine dioxide (ClO2) for the oxidation of pharmaceuticals during water treatment was assessed by determining second-order rate constants for the reaction with selected environmentally relevant pharmaceuticals. Out of 9 pharmaceuticals o ...