Materials Literature
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The small-molecule topology generator PRODRG is described, which takes input from existing coordinates or various two-dimensional formats and automatically generates coordinates and molecular topologies suitable for X-ray refinement of protein-ligand complexes. Test results are described for automatic generation of to…
Abstract For Abstract see ChemInform Abstract in Full Text.
Magnesium oxysulfate whiskers (5Mg(OH)2·MgSO4·3H2O) with a diameter of 0.5-1.0μm and a length of 30-50μm were synthesized via precipitation in room temperature followed with the hydrothermal reaction, using MgSO4 and NaOH as the raw materials. The experimental results indicate that the addition of magnesium hydroxide…
Ultracapacitors are promising components for energy storage, power backup and delivery systems. Our study examines the possible effects associated with gamma and proton irradiation in selected samples up to 1200 farad.
Low molecular weight poly(ethylene glycol) (PEG300) is examined as a possible environmentally benign replacement solvent for volatile organic solvents commonly used in crystallization and precipitation operations in pharmaceutical processing. It is shown to have solvating power comparable in magnitude to that of 2-pro…
H-montmorillonite was modified by interlayer surface silylation using 3-aminopropyltriethoxysilane and dodecylamine in ethanol without a pre-swelling step. Dodecylamine acts as a gallery expander and silylation catalyst. The evaporation of ethanol from the dispersion yields well-ordered silylated montmorillonites with…
Using first-principles total-energy methods, we calculate the formation energy for typical $\mathrm{Mn}$ defects in bulk $\mathrm{Si}$ and $\mathrm{Ge}$ and on (001) surfaces, from which the various $\mathrm{Mn}$ solubility limits are derived. Applying the theory for ultrahigh doping in semiconductors, we can understa…
Metallic nanoparticles of palladium and silver ranging in size from 1 to 15 nm were produced entirely within carbon dioxide by spraying a carbon dioxide carrier solution containing CO2-soluble metal precursors into a CO2 receiving solution containing a reducing agent (NaBH(OAc)3 or H2) and fluorocarbon thiol stabilizi…
Der größte bekannte Dy-Mn-Komplex ist [DyIII6MnIII4MnIV2(H2shi)4(Hshi)2(shi)10] (H3shi=Salicylhydroxamsäure; siehe Stereobild). Die Dysprosiumionen bilden einen nahezu planaren Sechsring, wobei zwei von ihnen durch MnIII2MnIV-Trimere überdacht sind. Diese Topologie bietet eine neue Strukturklasse, an der interessante…
The molecular structure of tin dibromide was investigated by high-level computational methods and gas-phase electron diffraction. The structural and vibrational characteristics of both SnBr 2 and Sn 2 Br 4 were determined by computations. To reach an agreement between computed and experimental bond lengths for SnBr 2,…
The kinetics of “nucleation-and-branching” rate-limited solid-state reactions and phase transformations (which include processes that are governed by nucleation and nuclei multiplication but not nuclei growth or crystal growth) are described using coupled rate equations. We treat such processes as occurring in two ste…
The photophysics of triplet excitons in a series of electronically asymmetric “push−pull” π-conjugated meso -to- meso ethyne-bridged (porphinato)metal oligomers, along with electronically symmetric analogues, were studied by X-band electron paramagnetic resonance (EPR) spectroscopy under continuous-wave (CW) optical p…
Operators in Nuclear Power Plants can receive high doses during refuelling operations. A training programme for simulating refuelling operations will be useful in reducing the doses received by workers as well as minimising operation time. With this goal in mind, a virtual reality application is developed within the f…
A valence-mixing bowl: A kinetically locked, trinuclear RuII metallamacrocycle 1 has been synthesized (see picture). Electrochemical and photophysical studies reveal that this complex undergoes three separate, fully reversible oxidations. Of the four accessible redox states, two are mixed-valence (one of which is vale…
Self-recognition in the transition-metal-mediated self-assembly of some 2-D polygons is presented. Prolonged heating of two or three organoplatinum reagents with 4,4'-dipyridyl in aqueous acetone results in the predominant formation of a rectangle, triangle, and/or square. All mixtures are characterized with NMR and e…
A fibre-optic thermometer using newly developed phosphor sensor materials is described. A highly sensitive fibre-optic fluorescence thermometer is developed using chromium ion (Cr 3+ ) doped phosphor crystals with a longer lifetime than that of conventional ruby sensors. Long fluorescent europium doped strontium alumi…
Using equations for the interfacial properties for a two-phase multicomponent system, we present a new model for the interfacial tension and bending rigidity for liquid−liquid interfaces between semidilute polymer phases. Using this model, we calculate the interfacial thickness and the bending rigidity for two differe…
We report a soft x-ray excited optical luminescence (XEOL) and x-ray emission spectroscopy (XES) study of silicon nanowires (SiNW) with excitations at the silicon $K$ and ${L}_{3,2}$ edge, respectively. It is found that the XEOL of SiNW exhibits several luminescence bands at $\ensuremath{\sim}460$, $\ensuremath{\sim}5…
In a rubidium manganese hexacyanoferrate, RbMn[Fe(CN)(6)], the magnetic susceptibility (chi(M)) decreased at 225 K (=T(1/2)decreasing) and abruptly increased at 300 K (=T(1/2)increasing) in the cooling and warming processes, respectively. X-ray photoelectron spectroscopy and infrared spectroscopy indicated that the hi…
Combining the augmented space representation for phonons with a generalized version of Yonezawa-Matsubara diagrammatic technique, we have set up a formalism to seperate the coherent and incoherent part of the total intensity of thermal neutron scattering from disordered alloys. This is done exacly without taking any r…