In this work, we have calculated ab initio the structural and electronic properties of both the Cand Si-terminated SiC (100) surfaces in the c(2!2) and (2!1) reconstruction patterns, respectively. Based on our results, we found that the Si-terminated surfaces is dominated by weak bonded Si-dimers, which is stabilized only at Si-rich conditions, leading to a (3!2) or more complex reconstruction ...

2014 The first theoretical study of optical absorption in aluminium under hydraulic pressure, based on a self-consistent ab initio band scheme, is presented. The shifts of the absorption peaks under high pressure, in agreement with the experimental data, are observed The relevant changes in the band structures are pointed out to explain these shifts. J. Physique 47 (1986) 453-460 MARS 1986, :

For some glasses, there are fundamental units, “building blocks” (BBs), that exist in both the liquid and glassy phases. In this Brief Report, we introduce a systematic modeling technique based on the concept of BBs and obtain ab initio models of g-Ge2As4Se4 and g-AsGe0.8Se0.8. The total radial distribution function of g-Ge2As4Se4 shows pleasing agreement with experimental data. The partial pai...

CONSORF is a fully automatic high-accuracy identification system that provides consensus prokaryotic CDS information. It first predicts the CDSs supported by consensus alignments. The alignments are derived from multiple genome-to-proteome comparisons with other prokaryotes using the FASTX program. Then, it fills the empty genomic regions with the CDSs supported by consensus ab initio predictio...

Based on an ab initio study, we present a structure model for a broad boron sheet, which is the precursor of boron nanotubes. Furthermore we could show that, in contrast to the armchair types, zigzag boron nanotubes have no surface tension (strain energy). As result, we predict that boron nanotubes will exhibit a chirality dependent stability, something that is unique among all nanotubular mate...

Aufgabe des Projekts ”Einstieg Informatik“ war, im Informatikjahr 2006 Kinder und Jugendliche für Informatik zu interessieren und für eine aktive Beschäftigung mit Informatik zu gewinnen. Dazu führte das Projekt eine öffentliche Kampagne durch, unterstützt durch das Webportal einstieg-informatik.de, und realisierte ein Online-Spiel und einen Online-Wettbewerb. Für den Einsatz in der Kampagne wu...

We explore and discuss several important issues concerning the derivation of many-body force fields from ab initio quantum chemical data. In particular, we seek a general methodology for constructing ab initio force fields that are ‘‘chemically accurate’’ and are computationally efficient for large-scale molecular dynamics simulations. We investigate two approaches for modeling many-body intera...