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Recently, the possibility of generating nonclassical polariton states by means of parametric scattering has been demonstrated. Excitonic polaritons propagate in a complex interacting environment and contain real electronic excitations subject to scattering ...
We report here measurements of rovibrational levels in the electronic ground state of water at the previously inaccessible energies above 26,000 cm-1. The use of laser double-resonance overtone excitation extends this limit to 34,200 cm-1, which correspond ...
The experimental electron density obtained from a multipole refinement of the synchrotron X-ray data for the title complex, together with theoretical ab initio calculations of the electron density at the molecular geometry obtained from neutron diffraction ...
We present a combined experimental and theoretical study of the CO2 interaction with the Ni(110) surface. Photoelectron spectroscopy, temperature-programmed desorption, and high-resolution electron energy loss spectroscopy measurements are performed at dif ...
Tubular membranes of La0.6Ca0.4Fe0.75Co0.25O3−δ and La0.5Sr0.5Fe1−yTiyO3−δ (y = 0, 0.2) for the application of partial oxidation of methane to syngas were produced by thermoplastic extrusion and investigated by oxygen permeation measurements. The optimum c ...
Isothermal NaCl sintering experiments are conducted between 500 and 790 degrees C on powders 75, 100, 150 and 400 mu m in average diameter. Along with literature data, the results are compared with theoretical predictions for the initial stage of sintering ...
We implemented a rotationally-invariant Hubbard U extension to density-functional theory in the Car-Parrinello molecular dynamics framework. with the goal of bringing the accuracy of the DFT + U approach to finite-temperature simulations, especially for li ...
C70(CF3)16 and C70(CF3)18, the first trifluoromethylated fullerene derivatives to comprise a pair of adjacent CF3 groups, have been isolated from a mixture obtained via reaction of C70 with CF3I, characterized in a single crystal XRD study and theoreticall ...
Transition-metal centers are the active sites for a broad variety of biological and inorganic chemical reactions. Notwithstanding this central importance, density-functional theory calculations based on generalized-gradient approximations often fail to des ...
The electrostatic continuum solvent model developed by [Fattebert and Gygi J. Comput. Chem. 23, 662 (2002); Int. J. Quantum Chem. 93, 139 (2003)] is combined with a first-principles formulation of the cavitation energy based on a natural quantum-mechanical ...
