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With the increasing cognition of the importance of organic molecules, they are widely applied in printing, biological and pharmacological fields, because of their special capabilities of harvesting solar light, scavenging free radicals, and chelating metal ...
The base hydrolysis reaction of Co(NH3)5Cl2+ was investigated using density functional theory and molecular orbital methods. Geometries and energies of conjugate bases, intermediates, transition states, and minimum energy crossing points were computed. For ...
Long-lived coherences (LLCs) in homonuclear pairs of chemically inequivalent spins can be excited and sustained during protracted radio frequency irradiation periods that alternate with brief windows for signal observation. Fourier transformation of the su ...
Theoretical simulations are particularly well suited to investigate, at a molecular level, direct and indirect effects of ionising radiations in DNA, as in the particular case of irradiation by swift heavy ions such as those used in hadron therapy. In the ...
Both first-principles molecular dynamics and theoretical X-ray absorption spectroscopy have been used to investigate the aqueous solvation of cations in 0.5 M MgCl(2), CaCl(2), and NaCl solutions. We focus here on the species-specific effects that Mg(2+), ...
The reaction mechanism on the formation of the hydrosulfido complex [Re(SH)(CO)(3)(bipy)] via the reaction of [Re(OH)(CO)(3)(bipy)] with carbon disulfide was theoretically investigated at the B3LYP/6-31+G(d, p) (LANL2DZ+f for Re) level of theory taking int ...
An extensive redistribution of spin density in TBrPP-Co molecules adsorbed on a Cu(111) surface is investigated by monitoring Kondo resonances at different locations on single molecules. Remarkably, the width of the Kondo resonance is found to be much larg ...
We present a detailed picture of the electronic structure of donor-vacancy complexes in Ge-doped silicon and Si-doped germanium Clusters to mimic Si-rich and Ge-rich SiGe alloys, respectively Jahn-Teller effects and electrical levels were investigated in b ...
The electronic structure of the optimally hole-doped pnictide compound Ba0:6K0:4Fe2As2 was obtained and studied by angle resolved photoemission spectroscopy (ARPES). The light polarization dependence of the bands is explained by the selection rules contain ...
Tuning of effective band gaps at insulator surfaces by adsorbed molecules is of fundamental interest but also technologically relevant for contact charging induced by adsorbed molecules like hydroxybenzoic acids. Our studies by density functional theory of ...
