Materials Literature
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A new class of organic−inorganic liquid crystalline hybrid materials consisting of an azobenzene derivative and titanium oxide (6Az5COO-TiO and 6Az1COO-TiO) was synthesized. 6Az5COO-TiO with a C5 spacer showed a smectic liquid crystalline phase. The organic 6Az5COO and TiO inorganic components in the hybrid film were…
Abstract First‐principles LDA + U calculations have been performed to study the effects of oxygen vacancies (VO) on the electronic structure and magnetism in undoped rutile TiO2–x . Instead of treated as an adjustive parameter, the value of U was determined by constrained‐density‐functional calculations. The calculate…
A fluorous biphasic hexa(3,5-substituted-phenyl)benzene (HPB), analogous to semifluorinated alkanes, was synthesized such that precise chemical and orthogonally directed, supramolecular placement of amphiphilic side chains at their bulk density was achieved. The grafting or tethering of incommensurate hydrocarbon and…
The formation of helical scrolls formed by self-assembly of tethered nanorod amphiphiles and their molecular analogs are investigated. A model bilayer sheet assembled by laterally tethered nanorods is simulated and shown that it can fold into distinct helical morphologies under different solvent conditions. The helice…
We propose a multiscale protocol for the simulation of conformation and dynamics of dendrimer molecules in dilute solution. Conformational properties (radius of gyration, mass distribution, and scattering intensities) and overall hydrodynamic properties (translational diffusion and intrinsic viscosity) are predicted b…
Three series of chiral amphiphilic G1-G3 dendritic organocatalysts containing an optically active polar proline-derived core and one or two nonpolar hydrocarbon dendrons were prepared. These dendritic organocatalysts were employed in the asymmetric aldol and nitro-Michael additions in oil-in-water emulsions to reveal…
Biomacromolecules represent new structures employed for the fabrication, assembly, and subsequent use of nanomaterials for a variety of applications. By genetically selecting for the binding abilities of these bio-based molecules, the generation of materials with enhanced and environmentally sound properties is possib…
Novel hierarchical ZnO mesocrystals and ultralong ZnO nanowires have been prepared from a precursor of synthetic layered basic zinc acetate nanobelts by a facile solution route in the presence of poly(vinyl pyrrolidone) (PVP). X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscop…
Nanocubes of copper selenide (Cu 2- x Se) have been synthesized through an electrochemical crystallization method using cetyltrimethylammonium bromide (CTAB) as the structure directing agent. The shapes of Cu 2- x Se nanocubes can be controlled by the adsorption effect of CTA + hydrocarbon chain and Br − ion on the fa…
In the present article, we studied the structuration mechanism of palladium nanocrystals (NCs) of different shapes (cubes, pentatwinned nanorods, pyramids, and pentatwinned decahedra) prepared via the seed-mediated reduction of a palladium salt in aqueous medium, in the presence of CTAB surfactant. A detailed time-res…
The preparation, X-ray crystallography, and magnetic investigation of the compounds [Co(H(2)O)(2)(phda)](n) (1), [Co(phda)](n) (2), and [Co(chda)](n) (3) [H(2)phda = 1,4-phenylenediacetic acid and H(2)chda = 1,1-cyclohexanediacetic acid] are described herein. The cobalt atoms in this series are six- (1) and four-coord…
In this work, Evans' homogeneous nonequilibrium molecular dynamics method for estimating thermal conductivity is extended to systems employing three-body potentials. This extension is put on a firm theoretical basis and applied to a silicon lattice modeled by the Stillinger-Weber potential. Two new methods are suggest…
The adsorption of cationic polyelectrolytes (C-PAMs and PDACMAC) with different charge densities and molecular weights on silica and cellulose model surfaces was examined using a quartz crystal microbalance with dissipation, QCM-D. The conformation and viscoelastic properties of the adsorbed polyelectrolyte layers wer…
Paraffin wax deposition is a ubiquitous phenomenon in the petroleum production industry. Many types of internal pipe coating materials have previously been tested for preventing wax deposition, but none have demonstrated successful performance. It has become increasingly evident that an improved knowledge of the chemi…
The strong long-range Coulomb interaction between massless Dirac fermions in graphene can drive a semimetal-insulator transition. We show that this transition is strongly suppressed when the Coulomb interaction is screened by such effects as thermal fluctuation, doping, disorder, and finite volume. It is completely su…
According to model computations at the B3LYP/6-311+G** level, an external electric field can facilitate the heterolytic dissociation of properly oriented water molecules significantly. Depending on the models used, the maximum predicted change of the dissociation energy in the field is ca. -3 to -4 kcal nm mol(-1) V(-…
Docetaxel (Doc) has extraordinary activities against a variety of solid tumors. However, the clinical efficacy of Doc is limited due to its poor solubility, low selective distribution, fast elimination in vivo, etc. In the present study, Doc was incorporated into the core-shell structure of nanoparticles prepared base…
The distance over which two photogenerated charges are separated in electron donor-acceptor systems for artificial photosynthesis depends on the structure of the system, while the lifetime of the charge separation and, ultimately, its ability to carry out useful redox chemistry depend on the electronic coupling betwee…
The authors recently succeeded in growing two-dimensional ZnO nanowalls on sapphire substrates using high-pressure pulsed laser deposition (PLD) without any catalysts. Depending on the PLD growth conditions and the composition of the target, ZnO nanowalls with thickness of tens of nanometers and dimension of several m…
Abstract The synthesis and study of the liquid crystalline, photophysical, and aggregation behavior of novel octupolar oxadiazole derivatives are reported. These molecules formed columnar mesophases at elevated temperatures which transformed into a glassy state at ambient temperatures wherein the columnar order was re…