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The diastereoselective synthesis of chiral coordination compounds with d metals proved the effectiveness of the pinene-bipyridine approach in predetermining the chirality at the metal centre. The strong Lewis acidic character of lanthanide cations required ...
We have performed first-principle calculations of the electronic structure and exchange couplings for the nanotube compound Na2V3O7 using the local-density approximation Hubbard parameter U approach. Our results show that while the intraring exchange inter ...
A model for planar solid oxide fuel cell repeat elements and stacks has been developed. Distribution of concentrations, reaction rates and temperatures (both gases and solids) are computed as well as overall performance results. Specific experiments provid ...
To accelerate reactive events in mol. dynamics simulations we introduce a general bias potential scheme which depends only on the electronic degrees of freedom of the reactive system. This electronic reaction coordinate, which is expressed in terms of a pe ...
The reaction of (Et3P)PdCl2 with 2,3-dihydroxypyridine, 5-chloro-2,3,-dihydroxypyridine, or 2-hydroxynicotinic acid in the presence of base gives neutral, metallomacrocyclic compounds in which the heterocycles act as dianionic, bridging ligands. The m ...
The current investigation, conducted in the general framework of the MUSE program ("MUltiplication avec une Source Externe"), considers the representativity of a specific configuration of its fourth phase (M4SC2), which is driven by an external D(d,n)He3 o ...
Rare earths and their compounds show many interesting physical phenomena caused by the complex electronic structure related to f electrons. External pressure can affect the hybridization between 5d band electrons and the more atomic-like 4f ones, giving ri ...
We have analyzed the influence of the two different Ti doping methods on the superconducting properties of bronze processed (Nb,Ta,Ti)3Sn multifilamentary wires with identical configuration, consisting of a Nb7.5wt.%Ta alloy processed to 14641 filaments of ...
This thesis work focuses on impact and diffusion processes as well as equilibrium positions of a metal deposited on a surface. The metal is deposited in the form of clusters containing n atoms in a controlled way. Gold or silver clusters cations (Au+n and ...
The effect of field reversal on the JET MkIIGB-SRP divertor performance has been investigated in L-mode density limit discharges. These experiments show that the direction of the magnetic field has a substantial effect on divertor physics, modifying the ch ...
