Materials Literature
按标题、摘要、年份、主题和来源检索公开元数据。结果保留作者、摘要、分类与原始来源链接。
The mechanisms for the hydrolysis of SiHCl 3 to form HSi(OH) 3 and the condensations of SiH 3 OH and HSi(OH) 3 are studied by using ab initio electronic structure methods including electron correlation via second and fourth order perturbation theory and coupled cluster calculations. In the gas phase, the barrier heigh…
Macroscopic first-, second-, and third-order susceptibilities of the urea crystal are calculated using static and frequency-dependent ab initio molecular (hyper)polarizabilities at the self-consistent field (SCF) and second-order-Mo/ller–Plesset (MP2) levels. Environmental effects are taken into account using a rigoro…
Calcium carbonate crystal growth on a chitosan substrate was achieved using a supersaturated calcium carbonate solution. Heterogeneous nucleation of the calcium carbonate crystals was significantly influenced by the chitosan surface profile. Poly(acrylic acid) (MW = 2000, PAA2K) was chosen to modify chitosan surfaces…
The x-ray excited optical luminescence (XEOL) from a variety of rare-earth ions was used as a detection mode for the collection of L-edge x-ray absorption fine-structure (XAFS) data. In order to understand the source of the observed optical signal, advantage is taken of the known luminescent response of f ions in a va…
We are investigating the hypothesis that biotin multimers can be used with streptavidin and monoclonal antibody conjugates in cancer pretargeting protocols to provide a method of increasing the amount of radioactivity bound on cancer cells in patients. As part of that investigation, a series of biotinylated Starburst…
Partially proton-ordered ice I (cubic) was grown from the vapor phase, from 40 to nearly 150 K. It is believed to be metastable and oriented by the asymmetry of the solid−vacuum interface during growth. This was studied using a Kelvin (work function) probe for ice grown on a single-crystal Pt(111) substrate. The ice g…
The synthesis and the magnetic properties of two new bimetallic chromium−vanadium ferrimagnets, compounds 1 and 2, are reported. They belong to a set of nonstoichiometric Prussian blue analogues C I y V[Cr III (CN) 6 ] z · n H 2 O (C, alkali cation) with T C varying between 295 and 315 K ( T C = 310 K for 1 and 315 K…
Adenosine kinase (AK) is a key enzyme in the regulation of extracellular adenosine and intracellular adenylate levels. Inhibitors of adenosine kinase elevate adenosine to levels that activate nearby adenosine receptors and produce a wide variety of therapeutically beneficial activities. Accordingly, AK is a promising…
We propose systems with structures defined by self-assembled triply periodic minimal surfaces (STPMS) as candidates for photonic bandgap materials. To support our proposal we have calculated the photonic bands for different STPMS and we have found that, at least, the double diamond and gyroid structures present full p…
Many things will have to go right for quantum computation to become a reality in the lab. For any of the presently-proposed approaches involving spin states in solids, an essential requirement is that these spins should be measured at the single-Bohr-magneton level. Fortunately, quantum computing provides a suggestion…
We report extensive density functional theory calculations, using pseudopotentials with a plane-wave basis, for the properties of the (010) face of molybdenum trioxide (α-MoO3). The surface is modeled by a one-layer slab. Calculated bond lengths compare favorably with experimental measurements. The bonding of the diff…
It is shown that total reflection for all incident angles does not require a two- or three-dimensional photonic crystal. We demonstrate that a one-dimensional photonic crystal can exhibit total omni-directional reflection for any incident wave within some frequency region. The formation of the omni-directional gap is…
The molecularly dispersed V 2 O 5 /SiO 2 supported oxides were prepared by the incipient wetness impregnation of 2-propanol solutions of V-isopropoxide. The experimental maximum dispersion of surface vanadium oxide species on SiO 2 was achieved at ∼12 wt % V 2 O 5 (∼2.6 V atoms/nm 2 ). The surface structures of the mo…
Some secondary or β relaxations in glass-forming materials involve molecular motions that bear strong resemblance to the primitive α relaxations of the coupling model, although the two are not identical. For these β relaxations, at the glass transition temperature Tg the relaxation time τβ(Tg) is expected to be shorte…
X-ray photoelectron spectroscopy was used for surface characterization of amorphous Cu−M alloy powders (Cu 40 Ti 60, Cu 50 Zr 50, and Cu 65 Hf 35 ) produced by mechanical alloying of the constituents. When used as catalyst in the dehydrogenation of alcohols Cu−Zr and Cu−Hf were found to undergo structural changes resu…
Thermally stimulated depolarization current thermograms were obtained from modelling experiments on polar systems, assuming that the polarization can be described by a weighted summation of elementary Debye-like processes. The analysed situations were studied both by global and by cleaned experiments and the features…
Not all Schottky groups of Mobius transformations are classical Schottky groups. In this paper we show that all Fuchsian Schottky groups are classical Schottky groups, but not necessarily on the same set of generators. AMS Classification 20H10; 30F35, 30F40
Pure and chromium-substituted lithium ferrites have been made in air by self-propagating high-temperature synthesis (SHS), a combustion process involving the reaction of lithium peroxide, iron oxide, chromium oxide and iron or chromium metal powders. Three series of SHS samples were produced: by SHS only; by SHS follo…
Contributions to the first-order rate constant for the decay of the Eu 3+ ( 5 D 0 ) state of tris(2,2,6,6-tetramethyl-3,5-heptanedionato)europium(III), Eu(thd) 3, from radiative and multiphonon mechanisms are evaluated independently by measuring the luminescence decay rates in undeuterated Eu(thd) 3, fully deuterated…
As part of a survey on the influence of fused aromatic rings on the porphyrin chromophore, a series of novel structures with fused acenaphthylene or benzothiadiazole rings have been synthesized. Base-catalyzed condensation of 1-nitroacenaphthylene or 4-nitrobenzothiadiazole with esters of isocyanoacetic acid afforded…