Materials Literature
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Nonlinear optical chromophores containing (porphyrinato)Zn(II), proquinoid, and (terpyridyl)metal(II) building blocks were optimized in a library containing approximately 10(6) structures using the linear combination of atomic potentials (LCAP) methodology. We report here the library design and molecular property opti…
Abstract The molecular electron donor 1,2,4,5‐tetrakis(tetramethylguanidino)benzene (ttmgb) was synthesised by reaction between 1,2,4,5‐tetraaminobenzene and 2‐chloro‐1,1′,3,3′‐tetramethylformamidinium chloride. Protonation and oxidation of the molecule were analysed. In the course of titration of initially yellow‐col…
Zinc oxide (ZnO) is an important material for hybrid inorganic-organic devices in which the characteristics of the interface can dominate both the structural and electronic properties of the system. These characteristics can be modified through chemical functionalization of the ZnO surface. One of the possible strateg…
A large quantity of well-defined silver nanodisks was prepared by heating silver nanoprisms in aqueous solution. By adjusting only the heating time, the conversion of the morphology and the size of the nanoplates could be easily and effectively controlled. The local surface plasmon resonance (LSPR) of the silver nanop…
A pH-responsive Pickering emulsion has been designed on the basis of commercially available alumina-coated silica nanoparticles (Ludox CL silica particles) and potassium hydrogen phthalate (KHP). KHP was found to bind to cationic particle surfaces at pH values between 3.5 and 5.5, enabling the resulting surface-active…
OBJECT: The authors have shown that convection-enhanced delivery (CED) of gadoteridol-loaded liposomes (GDLs) into different regions of normal monkey brain results in predictable, widespread distribution of this tracking agent as detected by real-time MR imaging. They also have found that this tracking technique allow…
DFT (density functional theory) calculations have been carried out to determine the effects of Mn doping to the energy band structures of rutile TiO 2, using the latest improved exchange correlation functional of Wu and Cohen. According to calculations performed on pure rutile, the use of the Wu−Cohen functional leads…
Solid solutions of lithium and sodium orthosilicate (Li 4− x Na x SiO 4 ) were synthesized by coprecipitation. Samples were characterized by powder X-ray diffraction, scanning electron microscopy, N 2 adsorption, and thermogravimetric analyses (dynamic and isothermically). Results showed that the solubility limit of s…
In an effort to develop reversible metal borohydrides with high hydrogen storage capacities and low dehydriding temperature, doping LiBH 4 with various metal halides and hydrides has been conducted. Several metal halides such as TiCl 3, TiF 3, and ZnF 2 effectively reduced the dehydriding temperature through a cation…
Flexible boundary condition methods couple an isolated defect to bulk through the bulk lattice Green's function. The inversion of the force-constant matrix for the lattice Green's function requires Fourier techniques to project out the singular subspace, corresponding to uniform displacements and forces for the infini…
This is a review of recent theoretical work on complex dynamical behavior of steps on crystal surfaces. The first part of the article is devoted to the electromigration-driven motion of islands and voids, and the second part addresses step bunching on vicinal surfaces.
We consider the adsorption properties of superfluid $^4$He films on carbon nanotubes. One major factor in the adsorption is the surface tension force arising from the very small diameter of the nanotubes. Calculations show that surface tension keeps the film thickness on the tubes very thin even when the helium vapor…
The nonresonant electromagnetic transmission of a normal-incident plane wave through a single hole in a perfect conductor metal slab of finite width is studied. The cases of rectangular and circular holes are treated in detail. For holes in the extreme subwavelength regime, in a film of finite thickness, the transmitt…
First-principles electronic structure calculations have been carried out on ordered double perovskites ${\text{Sr}}_{2}{B}^{\ensuremath{'}}{B}^{\ensuremath{''}}{\text{O}}_{6}$ (for ${B}^{\ensuremath{'}}=\text{Cr}$ or Fe and ${B}^{\ensuremath{''}}$ $4d$ and $5d$ transition-metal elements) with increasing number of vale…
Reactions of small neutral iron oxide clusters (FeO(1-3) and Fe(2)O(4,5)) with carbon monoxide (CO) are investigated by experiments and first-principle calculations. The iron oxide clusters are generated by reaction of laser-ablation-generated iron plasma with O(2) in a supersonic expansion and are reacted with carbon…
We present a procedure for finding the exact solution to the linear-response Boltzmann equation for two-dimensional anisotropic systems and demonstrate it on examples of non-crystalline anisotropic magnetoresistance in a system with spin-orbit interaction. We show that two decoupled integral equations must be solved i…
An emission band in the infrared (IR) is shown to be associated with a transition within the negative nitrogen-vacancy centre in diamond. The band has a zero-phonon line at 1046 nm, and uniaxial stress and magnetic field measurements indicate that the emission is associated with a transition between 1 E and 1 A 1 sing…
Detection of biomolecules is important in proteomics and clinical diagnosis and treatment of diseases. Here, we apply functionalized, macromolecular, single walled carbon nanotubes SWNTs as multi-color Raman labels to protein arrays for highly sensitive, multiplexed protein detection. Raman detection utilizes the shar…
In this paper, the influence of aggregate size and volume fraction on shrinkage induced micro-cracking and permeability of concrete and mortar was investigated. Nonlinear finite element analyses of model concrete and mortar specimens with regular and random aggregate arrangements were performed. The aggregate diameter…
We report on our theoretical study of the magnetoresistance in spin polarized transport through a finite carbon nanotube (CNT). Varying the Fermi energy of a CNT and the relative strength of couplings to two ferromagnetic (FM) electrodes, we studied the conductance as well as the magnetoresistance (MR). Due to resonan…