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For the low-spin t2g6 Ru(OH2)62+ (ΔV⧧ = −0.4 cm3 mol-1) and Rh(OH2)63+ (ΔV⧧ = −4.2 cm3 mol-1) hexaaquaions, the respective Id and Ia water exchange mechanisms had been assigned, mainly on the basis of activation volumes ΔV⧧ and entering ligands effects for ...
Interaction of V2O5 with TiO2 during prepn. of V/Ti-oxide catalysts via solid-state reaction was studied using in situ FT-Raman spectroscopy, HRTEM and XPS. This interaction results in the formation of monomeric vanadia species with vanadium in tetrahedral ...
An organometallic transition state analog for the asym. redn. of acetophenone with a Cp*Rh complex was synthesized and structurally characterized - rac-[(C5Me5)RhOP(O)MePh] (3). This complex has a chiral N,N'-chelate ligand ...
Using a first-principles approach, we assess the validity of a picture for the energetics at Si-SiO2 interfaces based on bond energies complemented with penalty energies for silicon atoms in intermediate oxidation states. By total-energy calculations on cl ...
A review, with over 209 refs., is given on the prepn. and structures of all known salts of the known homopolyat. cations of the chalcogens and halogens. The structures of these cations, many of which are nonclassical and cluster-like, arise from pos. charg ...
The solid-state structure of the cationic MeO-Biphep Rh(I) compd. [Rh((S)-MeO-Biphep)(P{OMe}3)2]BF4 (3) was detd. by x-ray diffraction. The four P-donors deviate markedly from square-planar geometry, with the phosphite ligands P2 and P2' ca. +-0.61(7) .ANG ...
The present invention relates to a new family of mono, bis or tris (2,2'-substituted bipyridine) complexes of a metal selected amongst iron, ruthenium, osmium or vanadium, the bipyridine being substituted by at least one electron donor group. According to ...
The aim of the invention is to improve existing amperometric sensors used to measure the quantity of a component present in a solution. This aim is reached by using a sensor provided with a measuring electrode (20) having at least one current collector (37 ...
Al(110) has been studied for temperatures up to 900 K via ensemble density-functional molecular dynamics. The strong anharmonicity displayed by this surface results in a negative coefficient of thermal expansion, where the first interlayer distance decreas ...
We show that an ab initio molecular-dynamics scheme based on Vanderbilt ultrasoft pseudopotentials and a plane-wave expansion for the electronic orbitals allows one to perform accurate calculations for large systems containing tightly bound d-electron stat ...