Materials Literature
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We provide detailed description and characterization of specifics of the imprinting technique for fabrication of large-area and high-efficiency liquid crystal polymer polarization gratings. We show that the quality of polarization gratings imprinted with linear polarized light is as high as that of gratings obtained i…
Homogeneous catalysis by transition metal complexes is challenging to model with electronic structure theory. This is due to the large system sizes encountered, the wide range of bonding motifs, and the need for accurate treatments of reaction kinetics. Range-separated hybrid density functionals have been shown to acc…
Silicon nanoparticles with strong blue photoluminescence were synthesized by electrochemical etching of silicon wafers and ultrasonically removed under N(2) atmosphere in organic solvents to produce colloids. Thermal treatment leads to the formation of colloidal Si particles of 3 ± 1 nm diameter, which upon excitation…
In this paper, novel processable aromatic polymers with imide rings and attached as side-chain azobenzene units are presented. Polymers differ in the chemical structures of chromophores and polymer backbones. Azopolymers were obtained by a two-step synthetic approach. This includes the preparation of a precursor poly(…
Mixed ionic-electronic conducting perovskite type oxides with a general formula ABO(3) (where A = Ba, Sr, Ca and B = Co, Fe, Mn) often have high mobility of the oxygen vacancies and exhibit strong ionic conductivity. They are key materials that find use in several energy related applications, including solid oxide fue…
A theoretical study of the magnetoelectronic properties of zigzag and armchair bilayer graphene nanoribbons (BGNs) is presented. Using the recursive Green's function method, we study the band structure of BGNs in uniform perpendicular magnetic fields and discuss the zero-temperature conductance for the corresponding c…
We present the results of a detailed operando XAFS and density functional theory (DFT)-based ab initio molecular dynamics (AIMD) investigation of a proposed mechanism of the dehydrogenation of dimethylaminoborane (DMAB) by a homogeneous Rh(4) cluster catalyst. Our AIMD simulations reveal that previously proposed Rh st…
We introduce a concept to solve the structure of a microcrystalline material in the solid-state at natural abundance without access to distance constraints, using magic angle spinning (MAS) NMR spectroscopy in conjunction with X-ray powder diffraction and DFT calculations. The method is applied to a novel class of mat…
BACKGROUND: Nephrogenic systemic fibrosis (NSF) is an extremely debilitating systemic fibrosing disorder affecting renal failure patients. The association of NSF with gadolinium (Gd) containing magnetic resonance contrast agents was noted in 2006. Gd deposition in skin biopsies was demonstrated shortly thereafter. MET…
Iron selenide, Fe(1.01)Se, the layered parent compound of the recently discovered superconducting arsenide family, has previously been shown to be non-magnetic and superconducting with a critical temperature of 8 K. Here we show that copper can be substituted at the iron site in Fe(1.01)Se up to a solubility limit of…
We present studies of fluorescence photomodulation and solvatochromism in nanoparticles of the conjugated polymer poly[2-methoxy-5-(2-ethylhexyloxy)-1,4-phenylenevinylene] (MEH-PPV) doped with a photochromic spirooxazine dye. The fluorescence properties of doped nanoparticles with dyes in the spirooxazine form are ide…
We have developed a room-temperature solution-phase route for the preparation of one-dimensional silver telluride nanowires (Ag 2 Te NWs). The Ag 2 Te NWs of 600 nm length and 20 nm diameter were synthesized by the reaction of tellurium nanowires (Te NWs) with silver nitrate (AgNO 3 ) in water. We propose that Te NWs…
We report the seed-dependent shape evolution of gold@silver (Au@Ag) core-shell nanostructures with various morphologies through using pre-existing Au nanocrystals as nuclei in a polyvinylpyrrolidone (PVP)-assisted polyol reduction process. Au nanocrystalline seeds with different shapes such as cube, truncated-octahedr…
AIM: The purpose of this work was to study the feasibility of producing economic flame retardant bacterial cellulose (BC) and evaluating its behaviour in paper production. METHODS AND RESULTS: This type of BC was prepared by Gluconacetobacter subsp. xylinus and substituting the glucose in the cultivation medium by glu…
Exchange coupling parameters and isotropic (55)Mn hyperfine couplings of fourteen mixed-valence Mn(III)-Mn(IV) dimers are determined using broken-symmetry density functional theory (DFT) and spin projection techniques. A systematic evaluation of density functional approaches shows that the TPSSh functional yields the…
This work develops a method for the construction of multiscale coarse-grained (MS-CG) force fields at different temperatures based on available atomistic data at a given reference temperature. The validity of this theory is demonstrated numerically by applying it to construct MS-CG models of the Lennard-Jones liquid a…
It is usually observed and understood that aggregation of silver and gold solid nanoparticles gives rise to enhanced SERS spectra due to the increased plasmon field between the particles. In the present work, we observed that the increase of aggregation of Langmuir-Blodgett assembled 80 nm gold nanoframe particles red…
A recent reclassification of diatoms based on phylogenies recovered using the nuclear-encoded SSU rRNA gene contains three major classes, Coscinodiscophyceae, Mediophyceae and the Bacillariophyceae (the CMB hypothesis). We evaluated this with a sequence alignment of 1336 protist and heterokont algae SSU rRNAs, which i…
Hyperbranched polymers with a degree of branching of 100% were prepared by catalyst transfer Suzuki-Miyaura polymerization of AB(2) monomers carrying one boronic acid and two aromatic bromo functional groups; in contrast, Suzuki-Miyaura polymerization of the same AB(2) monomers using a traditional catalyst afforded hy…
We present a detailed study of the retrieved optical parameters, electrical permittivity $\ensuremath{\epsilon}$, magnetic permeability $\ensuremath{\mu}$, and refractive index $n$ of the coupled-fishnet metamaterial structures as a function of the separation between layers. For the weak-coupling case, the retrieved p…