Materials Literature
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Single-tailed peptide-amphiphiles have been shown to form nanofibers in solution and gel after screening of their electrostatic charges, and those containing cell-binding motifs are promising as tissue engineering scaffolds. A fibronectin-mimetic peptide sequence was developed, containing both the primary binding doma…
We predict a magnetoelectric (ME) effect in graphene nanoribbons on silicon substrates by first-principles calculations. It is shown that a bias voltage can produce strong linear ME effect by driving charge transfer between the nanoribbons and substrate, thus tuning the exchange splitting of magnetic edge states; more…
Abstract Gold nanoparticles (Au NPs), stabilized by polyvinylalcohol (PVA), tetrakishydroxypropylphosphonium chloride (THPC), and citrate, have been synthesized and tested in the liquid‐phase oxidation of glycerol. THPC‐stabilized Au NPs have been found to exhibit remarkable catalytic activity (TOF=2478 h −1 ) in comp…
Silver nanocrystals were synthesized by reducing AgNO 3 in N, N -dimethylformamide (DMF) solution. Besides decahedral and icosahedral nanoparticles, a series of their intermediate particles, which consist of a combination of two and more tetrahedra, are obtained. It was found that decahedral and icosahedral nanopartic…
The synthesis, characterisation, and TiO2 binding studies of a series of chromophoric complexes of 5-(4-carboxyphenyl)-4,6-dipyrrin (L(b)) are presented. The synthesis of [Ru(bipy)(L(b))2] (bipy = 2,2-bipyridine), [Rh(L(b))3], and [Pd(L(b))2] was achieved by initial coordination of 5-(4-methoxycarbonylphenyl)-4,6-dipy…
Thermoactivated Ni-exchanged AlMCM-41 mesoporous materials were found to be very efficient heterogeneous catalysts for ethylene oligomerization. By means of diffuse reflectance infrared Fourier transform (DRIFT) spectroscopy of adsorbed CO, it has been established that, during the thermal activation under dry atmosphe…
The design, synthesis, characterization, and preliminary biological assessment of three dendrimers are reported. All three dendrimers, 1-3, present twelve paclitaxel groups linked by acylation of the 2'-hydroxyl group. The linker for dendrimers 2 and 3 also includes a disulfide. Installation of the paclitaxel group re…
Coordinating two dithienylethenes to a platinum center results in the reversible ring closure of both photochromic units in a model for a photoresponsive pi-conjugated polymer. This system demonstrates how metal-sensitized photochemistry, from a triplet excited state, circumvents the problems associated with other mul…
The new coarse graining model PRIMO/PRIMONA for proteins and nucleic acids is proposed. This model combines one to several heavy atoms into coarse-grained sites that are chosen to allow an analytical, high-resolution reconstruction of all-atom models based on molecular bonding geometry constraints. The accuracy of pro…
The dependence of the energy of interwall interaction in double-walled carbon nanotubes (DWNT) on the relative position of walls has been calculated using the density functional method. This dependence is used to evaluate forces that are necessary for the relative telescopic motion of walls and to calculate the shear…
Abstract A novel heterostructure made of polyaniline (PANI) nanoparticles coated by nanolayer of bismuth oxide Bi 2 O 3 was synthesized. The structure was characterized by scanning electron microscopy, X‐ray diffraction, and transmission electron microscopy. These characterizations showed that the bismuth oxide nanosh…
Through first-principles calculations, the role of Ti antisitelike defects in the electrical and optical properties of SrTiO3 is proposed. Significant Ti off-centering from the Sr site toward the [100] or [110] direction leads to switchable polar states, and attractive interactions with the O vacancy drive them to for…
Using stoichiometrically controlled 1:1 functionalization of gold nanoparticles with fluorescent dye molecules in which the dye molecule is held away from the particle surface by a rigid DNA spacer allows precise determination of the distance-dependent effect of the metal nanoparticles on fluorescence intensity. Two d…
Picosecond Raman scattering is used to study the photoinduced ultrafast dynamics in Peierls distorted antimony. We find evidence for an ultrafast nonthermal reversible structural phase transition. Most surprisingly, we find evidence that this transition evolves toward a lower symmetry in contrast to the commonly accep…
We present a systematic study of the temperature and pressure dependence of the growth rate of vertically aligned small diameter (single- and few-walled) carbon nanotube forests grown by thermal chemical vapor deposition over the temperature range 560-800 degrees C and 10(-5) to 14 mbar partial pressure range, using a…
QCDFT is a multiscale modeling approach that can simulate multi-million atoms effectively via density functional theory (DFT). The method is based on the framework of quasicontinuum (QC) approach with DFT as its sole energetics formulation. The local QC energy is calculated by DFT with Cauchy-Born hypothesis and the n…
Motivated by CoNb2O6 (belonging to the columbite family of minerals), we theoretically study the physics of quantum ferromagnetic Ising chains coupled anti-ferromagnetically on a triangular lattice in the plane perpendicular to the chain direction. We combine exact solutions of the chain physics with perturbative appr…
A detailed spectroscopic and structural characterization of ultrathin cobalt oxide films grown by O-assisted molecular-beam epitaxy on $\ensuremath{\alpha}\ensuremath{-}{\text{Al}}_{2}{\text{O}}_{3}(0001)$ single crystals is reported. The experimental results show that the cobalt oxide films become progressively more…
The structure, and electrical, mechanical and optical properties of few-layer graphene (FLG) synthesized by chemical vapor deposition (CVD) on a Ni coated substrate were studied. Atomic resolution transmission electron microscope (TEM) images show highly crystalline single layer parts of the sample changing to multila…
The observed "simple cubic" (sc) phase of elemental Ca at room temperature in the 32-109 GPa range is, from linear response calculations, dynamically unstable. By comparing first principle calculations of the enthalpy for five sc-related (non-close-packed) structures, we find that all five structures compete energetic…