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We have calculated the maximally localized Wannier functions of MnO in its antiferromagnetic (AFM) rhombohedral unit cell, which contains two formula units. Electron Bloch functions are obtained with the linearized-augmented-plane-wave method within both t ...
We have studied the femtosecond dynamics of excitonic resonances in quantum well microcavities under strong excitation. Very strong non-linearities are observed, which bear clear resemblance to the non-linearities of an atomic two-level system. The fact th ...
The nature of the bonding in ethylene and h2-P4 complexes, M(C2H4)2+ and M(h2-P4)2+, of group 11 metal cations (M = Cu, Ag, Au) has been explored by d. functional calcns. On the basis of the evaluation of symmetry orbitals, the contributions from the inter ...
The charge density of urea is studied using very high precision single-crystal synchrotron-radiation diffraction data collected at the Swiss-Norwegian Beam Lines at ESRF. An unprecedented resolution of 1.44 Å-1 in sin[theta][/][lambda] is obtained at 123 K ...
In plane wave based electronic structure calcns. the interactions between core and valence electrons are in general represented by effective core potentials. These pseudopotentials are usually constructed such that the shape of the at. valence orbitals out ...
We present first-principles mol. dynamics studies of the reductive C-S bond cleavage reaction in hexathioether complexes of the form [Re(9S3)2]m+ (with 9S3 = 1,4,7 trithiacyclononane and m = 1,2). Our calcns. show that electron transfer and bond dissocn. t ...
Ferritic/martensitic steels considered as first-wall candidate materials for fusion reactors experience significant radiation hardening at temperatures below similar to400 degreesC. Experimental evidence suggests that the observed defects are large interst ...
Radiative transfer is often the dominant energy transport channel in inertial confinement fusion experiments. It is a basic process needed in order to understand the behaviour of astrophysical plasmas, like stellar atmospheres and the inner parts of stars. ...
We introduce a 3-D parametric active contour algorithm for the shape estimation of DNA molecules from stereo cryo-electron micrographs. We consider a 3-D filament (consisting of a B-spline skeleton and a specified radial profile) and match its projections ...
We have applied D. Functional Theory (DFT) at the generalized gradient approxn. (GGA) level to investigate the C-S bond cleavage in hexathioether complexes of the form [M(9S3)2]n+ (with 9S3 = 1,4,7-trithiacyclononane and M = Re, Tc; n = 1, 2; as well as M ...