Materials Literature
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The electronic polarizability and optical basicity of La2O3 and related glasses have been determined from ultraviolet absorption spectra and calculations based on the Lorentz–Lorenz equation. The optical basicity for La2O3 oxide is found to be 1.07, being much larger compared with typical glass-forming oxides such as…
To create materials that are composites or hybrids structured on the nanometer scale or the meso-domain, respectively, is one of the major tasks in modern materials science. In this paper, we demonstrate general strategies on how to obtain these nanocomposites founded on the knowledge about ordered mesoporous material…
The formation of calcareous skeletal elements by various echinoderms, especially sea urchins, offers a splendid opportunity to learn more about some processes involved in the formation of biominerals. The spicules of larvae of euechinoids have been the focus of considerable work, including their developmental origins.…
In this study, we compare the calculated and experimental binding free energies for a combinatorial library of inhibitors of cathepsin D (CatD), an aspartyl protease. Using a molecular dynamics (MD)-based, continuum solvent method (MM-PBSA), we are able to reproduce the experimental binding affinity for a set of seven…
A modified Jiles-Atherton model presenting the magnetic induction as an independent variable is proposed in order to be directly used in time-stepping finite-element calculations applied to the magnetic vector potential formulation. This model is implemented in the field calculation procedure by introducing a differen…
Variable-temperature, multiple magnetic field (17)O NMR, EPR and variable-temperature (1)H nuclear magnetic relaxation dispersion (NMRD) measurement techniques have been applied to Gadomer 17, a new dendritic contrast agent for magnetic resonance imaging. The macromolecule bears 24 Gd(dota)-monoamide chelates (dota=N,…
Abstract We established hybrid, horizontal, vertical, and vertical‐twisted alignment of discotic liquid crystals on web‐coating thin film. Newly developed materials are the photopolymerizable discotic liquid crystals, in order to fix desired novel alignment, the alignment promoters that deposit toward air surface duri…
An approximate solution to the time-dependent density functional theory (TDDFT) response equations for finite systems is developed, yielding corrections to the single-pole approximation. These explain why allowed Kohn-Sham transition frequencies and oscillator strengths are usually good approximations to the true valu…
The incorporation of carbon nanotubes in polymer matrices should lead to composites with unique properties. It is thus tempting to use NT for mechanical reinforcement and to obtain new materials with unusual mechanical properties. However, the ultimate performance of such materials is expected to depend strongly on th…
Quasi-two-dimensional organic superconductors are reviewed. These systems exhibit many interesting phenomena, including reduced dimensionality, strong electron - electron and electron - phonon interactions and the proximity of antiferromagnetism, insulator states and superconductivity. Moreover, it has been possible t…
The combined kinetic analysis of experimental data for solid-state reactions obtained under different experimental conditions is discussed. It is shown that the combined analysis of experimental data by means of the logarithmic expression of the general differential equation is a suitable method for the determination…
Abstract Valence‐band and core‐level x‐ray photoelectron spectroscopy (XPS) of manganese and its oxides is reported and the valence‐band spectra are interpreted by various calculation models. The focus of this paper is on the valence band, which shows significant differences between the oxides of manganese in the form…
Monitoring changes in ultraviolet-visible (UV-vis) absorption is not a viable method to process information for photochromic memory media due to the readout signal interfering with the photochromism. Only by monitoring the changes in other photophysical properties accompanying the photoisomerization reaction (refracti…
Haloalkane dehalogenase (DhlA) was used as a model protein to explore the possibility to use molecular dynamics (MD) simulations as a tool to identify flexible regions in proteins that can serve as a target for stability enhancement by introduction of a disulfide bond. DhlA consists of two domains: an alpha/beta-hydro…
Abstract The slip behaviour in coherent and semicoherent metallic bilayer composites is examined by atomic simulation in the Cu/Ni and Cu/Ag systems. The coherent interface in Cu/Ni, although energetically unfavourable relative to the semicoherent interface in thick layers, reveals several interesting phenomena. Linea…
Microbiologically influenced corrosion (MC) of steel has been attributed to the activity of biofilms that include anaerobic microorganisms such as iron-respiring bacteria, yet the mechanisms by which these organisms influence corrosion have been unclear. To study this process, we generated mutants of the iron-respirin…
The chemical interactions between single walled carbon nanotubes (SWNTs) and two structurally similar polymers, poly{( m -phenylenevinylene)- co -[(2,5-dioctyloxy- p -phenylene)vinylene]}, or PmPV, and poly{(2,6-pyridinylenevinylene)- co -[(2,5-dioctyloxy- p -phenylene)vinylene]}, or PPyPV, are investigated. The funda…
We report first-principles calculations for optical absorption spectra of hydrogenated silicon clusters in the presence of oxygen on the surface. Our computational technique is based on linear-response theory within the time-dependent local-density approximation (TDLDA). The calculated spectra show that oxidation subs…
This review is concerned with quantum confinement effects in low-dimensional semiconductor systems. The emphasis is on the optical properties, including luminescence, of nanometre-sized microcrystallites, also referred to as zerodimensional systems. There is some discussion on certain of the two-dimensional systems, s…
Carbon nanofibres of the fishbone and parallel types were surface-oxidised by several methods. The untreated and oxidised fibres were studied with infrared spectroscopy, thermogravimetric analysis and X-ray photoelectron spectroscopy (XPS). Oxidation in a mixture of concentrated nitric and sulfuric acids proved to be…