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.
Using a combination of high-level ab initio electronic structure methods with efficient on-the-fly semiclassical evaluation of nuclear dynamics, we performed a massive scan of small polyatomic molecules searching for a long-lasting oscillatory dynamics of ...
The allene radical cation can be stabilized both by Jahn-Teller distortion of the bond lengths and by torsion of the end-groups. However, only the latter happens and the allene radical cation relaxes into a twisted D-2 symmetry structure with equal double- ...
Electronic-structure simulations have been impacting the study of materials properties thanks to the simplicity of density-functional theory, a method that gives access to the ground state of the system. Although very important, ground-state properties rep ...
TaAs is a prime example of a topological semimetal with two types of Weyl nodes, W-1 and W-2, whose bulk signatures have proven elusive. We apply Landau level spectroscopy to crystals with multiple facets and identify-among other low-energy excitations bet ...
We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site U and inter-site V ) in the framework of DFT+U and DFT+U+V. The code does not require the use of computationally expensive superce ...
Symmetry considerations are at the core of the major frameworks used to provide an effective mathematical representation of atomic configurations that is then used in machine-learning models to predict the properties associated with each structure. In most ...
Here, we present new cryogenic infrared spectra of the (Imidazole) H-n(+) (n=1,2,3) ions. The data was obtained using helium tagging infrared predissociation spectroscopy. The new results were compared with the data obtained by Gerardi et al. (Chem. Phys. ...
SPRINGER/PLENUM PUBLISHERS2022
, , ,
Koopmans spectral functionals aim to describe simultaneously ground-state properties and charged excitations of atoms, molecules, nanostructures, and periodic crystals. This is achieved by augmenting standard density functionals with simple but physically ...
AMER CHEMICAL SOC2022
This thesis investigates novel single-molecule luminescence phenomena at their inherent, sub-molecular length scale. The microscopic understanding of luminescence processes will be crucial for the continued improvement of organic optoelectronic and semicon ...
EPFL2022
, ,
We study the water dehydrogenation reaction at the BiVO4(010)-water interface by combining nudged-elastic-band calculations and electronic structure calculations at the hybrid functional level. We investigate the pathway and the kinetic barrier for the adi ...
