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...

the potential energy surface of gaseous glycine determined years ago in the ab initio b3lyp/6-311++g** calculations is composed of thirteen stable conformers. we performed the ab initiomolecular orbital calculations as the starting point to carry out a force field and normal coordinatecalculation on the most stable conformer of non-zwitterionic glycine [conformer (i)]. thecalculations were carr...

— An overview of the ab initio no-core shell model is presented. Recent results for light nuclei obtained with the chiral two-nucleon and three-nucleon interactions are highlighted. Cross section calculations of capture reactions important for astrophysics are discussed. The extension of the ab initio no-core shell model to the description of nuclear reactions by the resonating group method tec...

Geometry optimizations for several spin states of the iron(III)-S-methyl- porphyrin complex, the iron (III)-oxo-S-methyl-porphyrin complex and the respective anions were performed in order to examine models for intermediates in the oxidative cycle of cytochrome P450. The aim of this study was to obtain insights into the ground states of the intermediates of this catalytic cycle and to use the a...

HgWO4 at ambient pressure is characterized using a combination of ab initio calculations, X-ray diffraction and Raman scattering measurements. The effect of low pressure and temperature on the structural stability is analyzed. Extending our ab initio study to the range of higher pressures, a sequence of stable phases up to 30 GPa is proposed.