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We compute the ground-state energy of atoms and quantum dots with a large number N of electrons. Both systems are described by a nonrelativistic Hamiltonian of electrons in a d-dimensional space. The electrons interact via the Coulomb potential. In the cas ...
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 ...
The excited-state dynamics of five derivatives of the GFP-chromophore, which differ by the position and nature of their substituents, has been investigated in solvents of various viscosity and polarity and in rigid media using femtosecond-resolved spectros ...
The magnetic entropy variation for the ordered spin-ice Tb2Sn2O7 and the spin-liquid Tb2Ti2O7 measured up to similar to 20 K shows that the crystal-field ground state for both systems is a singlet split from the first excited level by a thermal energy of s ...
Over the past few decades, III-V nitrides have attracted much attention due to the possibility to realize high efficiency optoelectronic devices covering all the UV and visible part of the light spectrum. However, the device fabrication has gone much faste ...
We show that in the severe slowing-down temperature regime the relaxation of antiferromagnetic rings and similar magnetic nanoclusters is governed by the quasicontinuum portion of their quadrupolar fluctuation spectrum and not by the lowest excitation line ...
We report on photoluminescence decay measurements of CdSe nanoparticles over several decades of intensities and times, and as a function of size and temp. A model is proposed for the multi-exponential decay kinetics, and their temp. dependence, in which a ...
Paramagnetic solid-state NMR, extended X-ray absorption fine structure (EXAFS), and Raman spectroscopies, along with detailed quantum mechanical calculations performed with different density functional theory (DFT) functionals, are successfully applied to ...
The ligand-field (LF) transition energies of the Co(NH3)(6)(3+) ion have been computed with multiconfiguration quasidegenerate second-order perturbation theory (MCQDPT2). The water solvent was treated with the polarizable continuum model (PCM), and the env ...
The energy transition from the ground state to the first excited singlet of four organic dye candidates to be used as sensitizers in solar cells, D5, D7, D9, and D11, has been computationally explored and compared to experimental results with TDDFT (B3LYP, ...
