Materials Literature
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It is demonstrated that the magnetic interactions can be drastically different for nano-sized systems compared to those of bulk or surfaces. Using a real-space formalism we have developed a method to calculate non-collinear magnetization structures and hence exchange interactions. Our results for magnetic clusters sup…
Diffusion of small two dimensional Cu islands (containing up to 10 atoms) on Cu(111) has been studied using the newly developed self-learning Kinetic Monte Carlo SLKMC method. It is based on a database of diffusion processes and their energetics accumulated automatically during the implementation of the SLKMC code. Re…
The effect of thermal structural fluctuations on the modulation of the transfer integrals between close molecules is studied using a combination of molecular dynamics simulations and quantum chemical calculations of the transfer integral. We have found that the fluctuations of the transfer integrals are of the same or…
Analysis of the spheroidal modes of vibration of a free elastic sphere show that they can be qualitatively grouped into two categories: primarily longitudinal and primarily transverse. This is not a sharp distinction. However, there is a relatively stark contrast between the two kinds of modes. Primarily transverse mo…
The heterocyclic diazoles 3-amino-1H-isoindole, indazole, imidazole, 4-bromoimidazole, 4-methylimidazole, pyrazole, 4-nitropyrazole, and 4-sulfopyrazole were investigated as corrosion inhibitors of iron in 1 M HCl using ac and dc techniques. The polarization curves showed a decrease in corrosion current for the inhibi…
OBJECTIVE: The purpose of our study was to explore the feasibility and utility of 2D chemical shift imaging (CSI) MR spectroscopy in the evaluation of new areas of contrast enhancement at the site of a previously treated brain neoplasm. MATERIALS AND METHODS: Two-dimensional CSI (point-resolved spectroscopy sequence […
The accurate identification of ligand binding sites in protein structures can be valuable in determining protein function. Once the binding site is known, it becomes easier to perform in silico and experimental procedures that may allow the ligand type and the protein function to be determined. For example, binding po…
We investigated the potential of a nanofiber-based poly(DL-lactide-co-glycolide) (PLGA) scaffold to be used for cartilage reconstruction. The mechanical properties of the nanofiber scaffold, degradation of the scaffold and cellular responses to the scaffold under mechanical stimulation were studied. Three different ty…
Compound semiconductors formed from II–VI or III–VI elements are key materials in plans to harvest energy directly from sunlight in photovoltaic devices. This review summarises the recent advances in thin film deposition and nanocrystallite synthesis. Current work has significant potential for low-cost, scalable solar…
We fit a new gold embedded atom method (EAM) potential using an improved force matching methodology which included fitting to high-temperature solid lattice constants and liquid densities. The new potential shows a good overall improvement in agreement to the experimental lattice constants, elastic constants, stacking…
The BODIPY chromophore can be easily modified by nucleophilic mono- or disubstitution of 3,5-dichloroBODIPY with O-, N-, S- and C-nucleophiles. Absorption and fluorescence spectral data of the new BODIPY derivatives are also reported.
Density-functional calculations of the adsorption of molecular hydrogen on a planar graphene layer and on the external surface of a (4,4) carbon nanotube, undoped and doped with lithium, have been carried out. Hydrogen molecules are physisorbed on pure graphene and on the nanotube with binding energies about 80-90 meV…
Inside out: Corrosive pitting and etching can be combined in a simple, elegant, and powerful method to transform single-crystal Pd nanocubes into nanoboxes (see SEM image) and nanocages in a one-pot synthesis without the involvement of exotic templates. Emptying the interiors enables the surface plasmon resonance peak…
Abstract In der jüngsten Vergangenheit ist das Interesse an der Katalyse mit Nanopartikeln (NPs) stark gestiegen, wie zahlreiche Publikationen auf diesem Gebiet aus den letzten fünf Jahren belegen. Dieser Bereich der “semi‐heterogenen” Katalyse bildet die Nahtstelle zwischen homogener und heterogener Katalyse. Aktuell…
Interest in catalysis by metal nanoparticles (NPs) is increasing dramatically, as reflected by the large number of publications in the last five years. This field, "semi-heterogeneous catalysis", is at the frontier between homogeneous and heterogeneous catalysis, and progress has been made in the efficiency and select…
We reformulate the theory of mechanism-based strain gradient plasticity (MSG) [J. Mech. Phys. Solids 47 1239 (1999); ibid 48 99 (2000); J. Mater. Res. 15 1786 (2000)] that involves the third-order tensor of higher-order stress to a much simpler version within Fleck and Hutchinson's theoretical framework of strain grad…
Abstract The need for a safe and cost effective conveyance method in horizontal well logging increased with the increase in the number of horizontal wells and their horizontal section length. Coiled tubing was initially used for conveyance, however it has a limited reach and the operations are complicated with some op…
Elektrooptische Chromophore mit verdrehtem π-System und außergewöhnlichen molekularen Hyperpolarisierbarkeiten (−488 000×10−48 esu bei 1907 nm) wurden entworfen und synthetisiert. Die Kristallstrukturanalyse deckt große Verdrillungswinkel und einen hoch ladungsgetrennten zwitterionischen Grundzustand auf. Experimente…
Ausgehend von einfachen Metallacetaten sind bimetallische Heterocubane des Typs [O4] zugänglich (siehe Struktur, M1,2=Mn, Co, Ni, Zn), die sich wiederum als Vorstufen für die selektive Bildung von Bimetalloxid-Nanopartikeln mit kontrollierter Zusammensetzung eignen. Die Partikelgrößen lassen sich über die Thermolysete…
Mit einer einfachen Brücke ein schwieriges architektonisches Problem gelöst: Der Ligand H4tpaen mit einem Ethylendiaminrückgrat enthält zehn Donoratome, die Lanthanoide komplexieren und so die zehnfach koordinierten Metallzentren effektiv vor Wechselwirkungen mit Solvensmolekülen schützen. Dies hat zur Folge, dass EuI…