Posez n’importe quelle question sur les cours, conférences, exercices, recherches, actualités, etc. de l’EPFL ou essayez les exemples de questions ci-dessous.
AVERTISSEMENT : Le chatbot Graph n'est pas programmé pour fournir des réponses explicites ou catégoriques à vos questions. Il transforme plutôt vos questions en demandes API qui sont distribuées aux différents services informatiques officiellement administrés par l'EPFL. Son but est uniquement de collecter et de recommander des références pertinentes à des contenus que vous pouvez explorer pour vous aider à répondre à vos questions.
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) ...
We establish model category structures on algebras and modules over operads in symmetric spectra and study when a morphism of operads induces a Quillen equivalence between corresponding categories of algebras (resp. modules) over operads. ...
A general and rigorous methodology to compute the quantum equilibrium isotope effect is described. Unlike standard approaches, ours does not assume separability of rotational and vibrational motions and does not make the harmonic approximation for vibratio ...
The quantum instanton approximation is used to compute kinetic isotope effects for intramolecular hydrogen transfer in cis-1,3-pentadiene. Due to the importance of skeleton motions, this system with 13 atoms is a simple prototype for hydrogen transfer in e ...
A general semiclassical expression for quantum fidelity (Loschmidt echo) of arbitrary pure and mixed states is derived. It expresses fidelity as an interference sum of dephasing trajectories weighed by the Wigner function of the initial state, and does not ...
Ab initio methods for the electronic structure of molecules have reached a satisfactory accuracy for calculations of static properties but remain too expensive for quantum dynamics calculations. We propose an efficient semiclassical method for evaluating t ...
We performed fully first principles quantum mechanical calculations of the ground and excited state geometries and harmonic vibrational frequencies of two prototype cationic Ir(III) complexes showing high emission quantum efficiencies. Thanks to recent the ...
A method is developed to compute the nonadiabatic coupling vectors (NACVs) between electronic ground and excited states as well as between any possible pair of excited states within the framework of linear response time-dependent density functional theory ...
Light-driven reactions constitute an important class of processes in physics, chemistry, and biology. The development of accurate and efficient computational tools for the study of excited states dynamics has thus become of primary importance. Recently, we ...
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 ...