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。
Here we carry out an examination of shape complementarity as a criterion in protein-protein docking and binding. Specifically, we examine the quality of shape complementarity as a critical determinant not only in the docking of 26 protein-protein "bound" complexed cases, but in particular, of 19 "unbound" protein-prot…
The main observed trends in the variations of the ${}^{119}\mathrm{Sn}$ M\"ossbauer isomer shift \ensuremath{\delta} for tin chalcogenides are interpreted in terms of the valence electronic populations, and are related to changes in the Sn local environment. First, the values of the valence electron charge density at…
Here we propose a simple physical model that may universally describe glass-transition phenomena from the strong to the fragile limit. Our model is based on the idea that there always exist two competing orderings in any liquids, (i) density ordering leading to crystallization and (ii) bond ordering favoring a local s…
It is shown that the standard treatment of lubrication effects in many-particle hydrodynamic interactions leads to divergent three-particle contributions to the short-time translational self-diffusion coefficient. To resolve the problem the improved method to account for lubrication is proposed. The translational and…
Understanding of the complex behavior of particles at surfaces requires detailed knowledge of both macroscopic and microscopic processes that take place; also certain processes depend critically on temperature and gas pressure. To link these processes we combine state-of-the-art microscopic, and macroscopic phenomenol…
We discuss a computationally efficient classical many-body potential designed to model the Al-Al interaction in a wide range of bonding geometries. We show that the potential yields results in excellent agreement with experiment and ab initio calculations for a number of bulk and surface properties, among others for s…
In order to study the magnetic excitation behaviors in colossal magnetoresistance manganites, a magnon-phonon interacting system is investigated. Sudden broadening of magnon linewidth is obtained when a magnon branch crosses over an optical phonon branch. Onset of the broadening is approximately determined by the magn…
The band gap energy as well as the possibility of cross luminescence processes in alkaline-earth dihalide crystals have been calculated using the ab initio Perturbed-Ion (PI) model. The gap is calculated in several ways: as a difference between one-electron energy eigenvalues and as a difference between total energies…
The electrical properties of LiNbO3 ceramic pellets were investigated by impedance spectroscopy in the temperature range of 450–800 °C. Impedance data are presented in the Nyquist plot which, in addition to the separation of grain and grain boundary contributions, allows the determination of the relaxation frequency o…
In this article, we show how the well-known one-phonon confinement model can be improved to determine the diameter of silicon nanocrystalline spheres from the optical phonon wave-number shift, even using a physical-meaning weighting function. We show that the fundamental parameter is the knowledge of the phonon disper…
Measurements by atomic force microscopy are reported for (100) and (110) surfaces of ${\mathrm{SrTiO}}_{3}$ monocrystals prepared with different oxidizing and reducing conditions at elevated temperatures (800--1000 \ifmmode^\circ\else\textdegree\fi{}C). The morphology of the surfaces turns out to be drastically altere…
Large wavelength shifts have been measured in the reflectivity spectra of Bragg mirrors etched in porous silicon after exposure of the mirrors to vapor from organic solvents. The shift in the Bragg wavelength of the mirror arises from refractive index changes, induced by capillary condensation of the vapor in the meso…
We have studied systematically the chemical trends of the band-gap pressure coefficients of all group IV, III-V, and II-VI semiconductors using first-principles band-structure method. We have also calculated the individual ``absolute'' deformation potentials of the valence-band maximum (VBM) and conduction-band minimu…
1 H NMR spectra for solutions prepared by dissolution of [CpCr(CO) 3 ] 2 and [Cp*Cr(CO) 3 ] 2 in toluene in the temperature range 190−390 K are interpreted in terms of thermodynamic and kinetic parameters for dissociation of the diamagnetic dimers into the paramagnetic monomers CpCr(CO) 3 and Cp*Cr(CO) 3 . There is no…
Suspensions of poly(2-ethylhexyl acrylate) in supercritical CO 2 formed by dispersion polymerization with a poly(dimethylsiloxane)-based surfactant were sprayed to form uniform films. The viscosity reduction of the dispersed phase caused by dissolved CO 2 is crucial for atomization to produce fine droplets, and for co…
The 515 kHz ultrasound-initiated reduction of AuCl 4 - to Au(0) was examined as a function of the concentration of various surface-active solutes. The amount of AuCl 4 - reduced in the presence of ethanol, propan-1-ol, and butan-1-ol was found to be dependent on the surface excess of the alcohol at the gas/solution in…
We present results of small-angle neutron scattering (SANS) investigations into the characteristics of charged poly(amidoamine) (PAMAM) dendrimer solutions in deuterium oxide. The study shows that ionic strength, surface charge density, and concentration are the crucial parameters controlling the degree of structural…
Recent simulations suggest that the presence of filler particles in a phase separating blend can induce the development of composition waves having the symmetry of the filler particles. We investigate these predictions through atomic force microscopy (AFM) measurements on ultrathin ( L ≈ 100 nm) polystyrene and poly(v…
Significant enhancements in the electrocatalytic oxidation of HCOOH are obtained on deliberately stepped platinum surfaces with (111) terraces and (100) monatomic steps when bismuth is deposited on terrace and/or step sites. The bismuth-modified surfaces with higher step densities/narrower terrace widths exhibit highe…
Hydrous aluminosilicate glasses of composition NaAlSi 8 O 18, NaAlSi 3 O 8, NaAlSi 2 O 6, and NaAlSiO 4 have been studied with 1 H MAS, and 1 H/ 27 Al, and 1 H/ 23 Na TRAPDOR NMR spectroscopy. Two different environments for molecular water were identified. Three 1 H OH resonances (1.5, ca. 3.5, and 5−6 ppm) are observ…