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As observed by variable-temperature and -pressure C-13 NMR, intramolecular carbonyl scrambling in Ir2Rh2(CO)(12) and Ir-4(CO)(11)(mu-SO2) proceeds via a 'change of basal face' mechanism. In both cases the site exchange process has a positive activation vol ...
The increasing complexity and heterogeneity of modern light water reactor (LWR) fuel assemblies impose new challenges to current reactor physics codes in terms of maintaining and improving the quality of neutronics predictions for the core. In particular, ...
The water‐exchange mechanism of [UO2(OH2)5]2+ has been reinvestigated by using ab initio molecular orbital (MO) methods. The geometries and the vibrational frequencies were computed with CAS‐SCF(12/11)‐SCRF and CAS‐SCF(12/11)‐PCM methods, which take into a ...
Density functional theory was employed to investigate atomic layer deposition (ALD) mechanism of zirconia on Si(100)-2 X 1 surface with single and double hydroxyl groups. The ZrO2 ALD process using ZrCl4 and H2O as precursors involves two alternate deposit ...
The MUSE4 programme of ADS-related integral experiments has recently been completed at the MASURCA facility at Cadarache (France). Investigations have been carried out in a reference critical fast-spectrum configuration and related sub-critical core config ...
The present thesis work provides new insight into the generation of allylmetal species and into their reactivity toward electrophiles. endo-Allylpotassiums are known to be more stable than their corresponding exo-isomers. The ring strain of methylenecycloa ...
By implementing new NMR methods that were designed to map very slow exchange processes we have investigated and characterized the refolding kinetics of a thermodynamically stable 34mer RNA sequence in dynamic equilibrium. The RNA sequence was designed to u ...
We present a comparative study of the nucleation and growth of pentacene monolayer islands in the submonolayer regime onto inorganic substrates of SiO2 and sapphire (Al2O3) and organic substrates of poly(methyl-metacrylate) ...
Hybrid density functional theory has been used to investigate the initial surface reaction mechanism in atomic layer deposition (ALD) of Al2O3 on the hydroxylated GaAs(001)-4 x 2 surface. The precursors for ALD of Al2O3' are trimethylaluminium (TMA) and H2 ...
A visible-pump/UV-probe transient absorption is used to characterize the ultrafast dynamics of bacteriorhodopsin with 80-fs time resoln. We identify three spectral components in the 265- to 310-nm region, related to the all-trans retinal, tryptophan (Trp)- ...