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The trigonal structure of a new member of the eudialyte group was established from X-ray single-crystal diffraction, lambda(MoKalpha) = 0.71073 Angstrom; space group R3m; a = 14.153(9) Angstrom, c = 60.72(5) Angstrom, V = 10546.1 Angstrom(3); M = 3050; D-x ...
We investigate the DFT + U approach as a viable solution to describe the low-lying states of ligated and unligated iron heme complexes. Besides their central role in organometallic chemistry, these compounds represent a paradigmatic case where LDA, GGA, an ...
D. functional (DFT) studies and hybrid QM/MM-DFT calcns. demonstrate the importance of p-p stacking interactions in detg. the structural features of two exemplary d8 palladium complexes, PdBr(p-NCC6H4)({S}-MeO-Biphep), 1, and PdBr(C6F5)({S}-MeO-Biphep), 2. ...
Molecular-geometry calculations in the superspace framework of incommensurate structure analysis are presented in detail. In particular, a method is described for attaching atoms to groups of others without the necessity of introducing further modulation f ...
L2,3 x-ray absorption spectra of aq. [RuII(bpy)3]2+ were recorded in its ground and excited states, 50 ps after short pulse laser excitation. Significant changes in both the XANES (x-ray Near-Edge Absorption Structure) and the EXAFS (Extended x-ray Absorpt ...
Recently, we have introduced a scheme for optimizing atom-based nonlocal external potentials within the framework of d. functional theory (DFT) in order to systematically improve the description of mol. properties [Phys. Rev. Lett. 93, 153004 (2004); J. Ch ...
