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One of the most unique and robust experimental facts about iron-based superconductors is the renormalization of the electronic band dispersion by factor of 3 and more near the Fermi level. Obviously related to the electron pairing, this prominent deviation ...
The amorphous structure of the phase change material Ge2Sb2Te5 (GST) has been the object of controversial structural models. By employing first-principles molecular dynamics within density functional theory, we are able to obtain quantitative agreement wit ...
Aset of structural properties of liquid GeSe2 are calculated by using first-principles molecular dynamics and including, for the first time, van derWaals dispersion forces. None of the numerous atomic-scale simulations performed in the past on this prototy ...
Gold nanoparticles owe a large number of their properties to their ligand shell. Indeed, many researchers routinely use mixtures of ligand molecules for their nanoparticles to impart complex property sets. It has been shown that the morphology of ligand sh ...
Determining the location and nature of the electron pairs within a molecule provides an intuitive representation of electronic structures. Yet, most of the available theoretical representations are not suitable for describing excited state phenomena. The D ...
We study the detailed temporal evolution of echo density in impulse responses for applications in acoustic analysis and rendering on general environments. For this purpose, we propose a smooth sorted density measure that yields an intuitive trend of echo d ...
We present a study of the resonant inelastic scattering response of YbInCu4 excited at the tender YbM5 x-ray edge. In the high-temperature, paramagnetic phase, we observe a multiplet structure which can be understood at an ionic level. Upon cooling through ...
Novel perspectives of controlling molecular systems have recently arisen from the possibility of generating attosecond pulses in the ultraviolet regime and tailoring electron dynamics in its natural time scale. The cornerstone mechanism is the so-called ch ...
The complex organizations of amino acid residues on protein surfaces give rise to a wide space of functions for proteins. Great efforts are devoted in biology to understand such structure-property relationships. Many advanced characterization techniques ha ...
The use of mixed-linker metal-organic frameworks (MIXMOFs) is one of the most effective strategies to modulate the physical-chemical properties of MOFs without affecting the overall crystal structure. In many instances, MIXMOFs have been recognized as soli ...