Direct evaluation of the temperature dependence of the rate constant based on the quantum instanton approximation
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During ozonation of drinking water, the fungicide metabolite NN-dimethyIsulfamide (DMS) can be transformed into a highly toxic product, N-nitrosodimethylamine (NDMA). We used quantum chemical computations and stopped-flow experiments to evaluate a chemical ...
Dissolved Organic Matter (DOM) is a complex mixture of thousands of organic molecules ubiquitously present in surface waters. Its influence on the photodegradation of organic contaminants is a complicated topic. For decades DOM had been mostly assumed to h ...
Path integral methods provide a rigorous and systematically convergent framework to include the quantum mechanical nature of atomic nuclei in the evaluation of the equilibrium properties of molecules, liquids, or solids at finite temperature. Such nuclear ...
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 ...
Non-linear classical equations of motion may admit degenerate solutions at fixed charges. Whereas the solutions with lower energies are classically stable, those with larger energies are unstable and are referred to as Q-clouds. We consider a theory in whi ...
We investigate the thermodynamics and kinetics of a hydrogen interstitial in magnetic α-iron, taking account of the quantum fluctuations of the proton as well as the anharmonicities of lattice vibrations and hydrogen hopping. We show that the diffusivity o ...
Water molecules adsorbed on inorganic substrates play an important role in several technological applications. In the presence of light atoms in adsorbates, nuclear quantum effects (NQEs) influence the structural stability and the dynamical properties of t ...
The tetragonal form of ZrO2 is used in a wide range of technologies. In this study, we systematically explore the effect of strain on the relative stability of symmetrically equivalent tetragonal variants of ZrO2 using first-principles density functional t ...
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. ...
Anilines and phenols are structurally similar compound classes that both are susceptible to oxidation by excited state triplet sensitizers but undergo oxidation by different mechanisms. To gain an understanding of the factors that control the rate of oxida ...