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Individual MO (MO) contributions to the magnetic shielding of atoms as well as to the nucleus-independent chem. shifts (NICS) of arom. compds. can be computed by the widely used gauge-including AO (GIAO) method. Detailed analyses of magnetic shielding MO-N ...
In plane wave based electronic structure calcns. the interaction of core and valence electrons is usually represented by at. effective core potentials. They are constructed in such a way that the shape of the at. valence orbitals outside a certain core rad ...
The silver aluminates AgAl[OC(CF3)2(R)]4 (R = H, CH3, CF3) react with solns. of white phosphorus P4 to give complexes that bind one or two almost undistorted tetrahedral P4 mols. in an h2 fashion: [Ag(P4)2]+[Al(OC(CF3)3)4]- (1) contg. the 1st homoleptic me ...
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 ...
Recently, the dynamics of atomic distances and orbital charge in graphite has been investigated by ultra-fast electron diffraction, electron energy loss spectroscopy and transient optical absorption. A subtle interplay between structural motions and electr ...
The Bi/Ag(111), Pb/Ag(111), and Sb/Ag(111) surface alloys exhibit a two-dimensional band structure with a strongly enhanced Rashba-type spin splitting, which is in part attributed to the structural asymmetry resulting from an outward relaxation of the allo ...
Natural bond orbital (NBO) and topological electron density analyses have been used to investigate the electronic structure of phosphazenes [N3P3R6] (R = H, F, Cl, Br, CH3, CF3, N(C2H4< ...
The attempt to prep. hitherto unknown homopolyat. cations of sulfur by the reaction of elemental sulfur with blue S8(AsF6)2 in liq. SO2/SO2ClF, led to red (in transmitted light) crystals identified crystallog. as S8(AsF6)2. The X-ray structure of this salt ...
In plane wave based electronic structure calcns. the interactions between core and valence electrons are in general represented by effective core potentials. These pseudopotentials are usually constructed such that the shape of the at. valence orbitals out ...
We propose a new scheme to systematically design optimized connection atoms for arbitrary quantum mechanics/mol. mechanics (QM/MM) boundaries: the pseudopotential of the boundary atom is optimized such that it minimizes the errors in the electronic structu ...