Materials Literature
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The aluminum chloride complexes [(O∼∼O)AlCl] 2, I, [(O∼CHMe∼O)AlCl] 2, II, and TPPAlCl, III, where O∼∼O = 5,5‘,6,6‘-tetramethyl-3,3‘-di- tert -butyl-1,1‘-biphenoxide, O∼CHMe∼O = 2,2‘-ethylidenebis-4,6-di- tert -butylphenoxide, and TPP = tetraphenyl porphyrin, are shown to be inactive in initiating the ring-opening pol…
The nuclear and magnetic structures of the monoclinic ( P 2 1 / n, A-LFP) and rhombohedral ( R 3̄ B-LFP) forms of Li 3 Fe 2 (PO 4 ) 3 have been solved by using powder neutron diffraction at room temperature and 1.5 K on polycrystalline samples. Both structures are built on [Fe 2 (PO 4 ) 3 ] ‘lantern units' that are co…
The crystallization of ordered microporous−mesoporous silica, SBA-15, has been investigated in the presence of an ionic salt, such as sodium chloride, under microwave-hydrothermal conditions. The crystallization was performed by templating a silica precursor (tetraethyl orthosilicate or sodium silicate) with pluronic1…
Abstract A new six‐membered cyclic carbonate monomer, 5‐benzyloxy‐trimethylene carbonate, was synthesized from 2‐benzyloxy‐1,3‐propanediol, and the corresponding polycarbonate, poly(5‐benzyloxy‐trimethylene carbonate) (PBTMC), was further synthesized by ring‐opening polymerization in bulk at 150 °C using aluminum isob…
Magnetization and magnetoresistivity studies of Fe/V (001) superlattices are reported. The first giant magnetoresistance peak with respect to the vanadium and iron layer thicknesses is investigated. The interlayer antiferromagnetic coupling strength is found to show a peak at a vanadium layer thickness of 13 atomic mo…
Abstract Alpha keratin fibers (hairs, wools, quills, and other mammalian appendages) together with fibroin fibers such as silks and spiders webs are all highly extensible fibrous proteins for which the mechanical properties are of primary importance both to the animal from which they originate and their ultimate appli…
In the paper we predict a distinctive change of magnetic properties and considerable increase of the Curie temperature caused by the strain fields of grain boundaries in ferromagnetic films. It is shown that a sheet of spontaneous magnetization may arise along a grain boundary at temperatures greater than the bulk Cur…
Using total energy calculations, based on interaction potentials from the embedded atom method, we show that the presence of the tip not only lowers the barrier for lateral diffusion of the adatom towards it, but also shifts the corresponding saddle point. For a Cu adatom at a (100) microfacetted step on Cu(111) this…
We generalize the level set approach to model epitaxial growth to include thermal detachment of atoms from island edges. This means that islands do not always grow and island dissociation can occur. We make no assumptions about a critical nucleus. Excellent quantitative agreement is obtained with kinetic Monte Carlo s…
We have examined the adsorption of short 16 base pair DNA to 14 nm protein-sized gold particles using surface-enhanced Raman spectroscopy and electronic absorption spectroscopy. In the presence of KCl, we find greater Raman enhancement of adenine and guanine ring breathing vibrations (per adenine and guanine present i…
We consider the coagulation dynamics A+A -> A and the annihilation dynamics A+A -> 0 for particles moving subdiffusively in one dimension, both on a lattice and in a continuum. The analysis combines the "anomalous kinetics" and "anomalous diffusion" problems, each of which leads to interesting dynamics separately and…
The catalytic properties of LaCoO3 in aqueous oxidation are explored as a function of doping. Both Sr substitution for La and Fe/Ni substitution for Co are studied. The reaction of interest is the aqueous epoxidation of crotyl alcohol with hydrogen peroxide. The reaction products are measured using GC, and the decompo…
The title compound was synthesized by a reactive salt reaction at 773 K over a period of 5 d. It has a one-dimensional chain structure consisting of K(+) cations and one-dimensional [Ag(2)Sn(2)Se(6)](2-) anions. The chain is constructed by edge-sharing bitetrahedral [Sn(2)Se(6)] units connected in a 1:2 ratio via line…
Thermogravimetric analysis (TGA), through measurements of mass volatilized as a function of time, is an essential method for understanding pyrolysis of macromolecular materials. In this paper, we show that two differential equations for mass and moles of test sample allow interpretation of isothermal and nonisothermal…
We deduce a model relevant for the description of the ferromagnetic half-metal chromium dioxide $({\mathrm{CrO}}_{2}),$ widely used in magnetic recording technology. The model describes the effect of dynamical, local orbital correlations arising from local quantum chemistry of the material. A finite-temperature soluti…
Sound velocity and attenuation in liquid sulfur have been measured at temperatures from 80 \ifmmode^\circ\else\textdegree\fi{}C in the super cooled state through the melting temperature (about 120 \ifmmode^\circ\else\textdegree\fi{}C) to 200 \ifmmode^\circ\else\textdegree\fi{}C under saturated pressure. The measuremen…
The ruthenium complex of tetratolyldithiaporphyrin was synthesized and characterized. The solid-state structure demonstrates that, in order to accommodate ruthenium metal in the central core, the thiophene rings tilt away from the dithiaporphyrin core and coordinate to metal in an η1-pyrimidal side-on fashion.
BACKGROUND: Computational predictions are critical for directing the experimental study of protein functions. Therefore it is paradoxical when an apparently erroneous computational prediction seems to be supported by experiment. RESULTS: We analyzed six cases where application of novel or conventional computational me…
Electronic structure calculations of magnetic properties for Mn-based alloys are performed. The full-potential linear augmented-Slater-type-orbital implementation of the local-density approximation is employed. Theoretical predictions for magnetic moments of ${\mathrm{Mn}}_{x}{\mathrm{Fe}}_{4\ensuremath{-}x}Y$ $(Y=\ma…
TS-1 and Fe-MFI systems have been chosen as cases studies for describing the behavior of single-site catalysts. We will report a concise review of the firmly established knowledge and of the open problems concerning the structure and the reactivity of Ti and Fe sites in TS-1 and Fe-MFI in partial oxidation catalysts.…