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A micro–macro and parallel computational strategy for highly heterogeneous structures

✍ Scribed by P. Ladevèze; O. Loiseau; D. Dureisseix

Publisher
John Wiley and Sons
Year
2001
Tongue
English
Weight
469 KB
Volume
52
Category
Article
ISSN
0029-5981

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On the basis of uranyl complexes reacting with a polypyrrolic ligand (H(4)L), we explored structures and reaction energies of a series of new binuclear uranium(VI) complexes using relativistic density functional theory. Full geometry optimizations on [(UO(2))(2)(L)], in which two uranyl groups were