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1.
Roubin P Chandesris D Rossi G Lecante J Desjonquères MC Tréglia G 《Physical review letters》1986,56(12):1272-1275
2.
Peptide-based reversible and irreversible cysteine proteases inhibitors are well reported in the literature. Many of these compounds have an electrophilic carbonyl group as a cysteine trap in the place of a scissile amide moiety of the natural substrate. As a common mechanism strategy, we have designed a probe library of a cysteine trap for rapid optimization of P1-P1' pockets of different cysteine proteases. The synthesis of this library using a straightforward methodology based on polymer-supported reagents and scavengers to avoid tedious purification steps has been achieved. For the selective monobromination of diazo ketones, preparation of a new supported reagent, piperidinoaminomethylpolystyrene hydrobromide, is also described. 相似文献
3.
The stability of metal vicinal surfaces with respect to faceting is investigated using empirical potentials as well as electronic structure calculations. It is proven that for a wide class of empirical potentials all vicinal surfaces between (100) and (111) are unstable at 0 K when the role of third and farther nearest neighbors is negligible. However, electronic structure calculations reveal that the answer concerning the stability of vicinal surfaces is not so clear-cut. Finally, it is shown that surface vibrations at finite temperatures have little effect on the stability of vicinal surfaces. 相似文献
4.
M. C. Desjonquères C. Barreteau G. Autès D. Spanjaard 《The European Physical Journal B - Condensed Matter and Complex Systems》2007,55(1):23-27
We show that considerable orbital magnetic moments and magneto-crystalline anisotropy energies are obtained for a Fe monatomic
wire described in a tight-binding method with intra-atomic electronic interactions treated in a full Hartree Fock (HF) decoupling
scheme.
Even though the use of the orbital polarization ansatz with simplified Hamiltonians leads to fairly good results when the
spin magnetization is saturated this is not the case of unsaturated systems. We conclude that the full HF scheme is necessary
to investigate low dimensional systems. 相似文献
5.
The electronic structure at the surface of ferromagnetic Ni and Fe is studied within a rigid exchange splitting model, in the tight-binding approximation. The surface resonances existing in the paramagnetic state are split. The magnetic moment is found to be the same at the surface and in the bulk in agreement with recent experiments. It is shown to be distributed almost spherically, except for (100)Ni where it points towards nearest neighbours. 相似文献
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R. Guirado-López D. Spanjaard M.-C. Desjonquères A.M. Oleś 《The European Physical Journal B - Condensed Matter and Complex Systems》1998,3(4):437-446
We analyze the stability of magnetic states obtained within the tight-binding model for cubooctahedral (Oh) and icosahedral (Ih) clusters of early 4d (Y, Zr, Nb, Mo, and Tc) transition metals. Several metastable magnetic clusters are identified which suggests the existence
of multiple magnetic solutions in realistic systems. A bulk-like parabolic behavior is observed for the binding energy of
Oh and Ih clusters as a function of the atomic number along the 4
d-series. The charge transfer on the central atom changes sign, while the average magnetic moments present an oscillatory behavior
as a function of the number of d electrons in the cluster. Our results are in agreement with other theoretical calculations.
Received: 20 November 1997 / Received in final form: 9 March 1998 / Accepted: 30 March 1998 相似文献
9.
The electronic structure of the d band of both flat and stepped Pt surfaces is investigated within the tight-binding approximation, using a moment method. A sharp surface virtual bound state peak is found in the local density of states at the protruding edge of the stepped surfaces and the symmetry of states near the Fermi level are found to be rather dependent on the geometry of the surface. Possible connections with experiments are briefly discussed. 相似文献
10.
The experimental interaction energy of 5d dimers on W(110) is weak and decreases when going from Ta2 to Re2 where it vanishes and raises again, although more slowly, from Re2 to Pt2. We show here that such a behaviour, which cannot be explained within a one electron theory, can be interpreted by taking into account electronic correlation effects. 相似文献