Materials Literature
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A modified version of the Moller-Plesset approach for obtaining the correlation energy associated to a Hartree-Fock ground state is proposed. The method is tested in a model of interacting fermions that allows for an exact solution. Using up to third order terms improved results are obtained, even more accurate in the…
We study the formation energies and repulsive interactions of monatomic steps on the TiN(001) surface, using density functional total-energy calculations. The calculated formation energy of [100] oriented steps agree well with recently reported experimental values; these steps are shown to have a rumpled structure, wi…
In living systems, the intramolecular cyclization of N-terminal glutamine residues is accomplished by glutaminyl cyclase enzymes (EC 2.3.2.5). While in mammals these enzymes are involved in the synthesis of hormonal and neurotransmitter peptides, the physiological role played by the corresponding plant enzymes still r…
We have studied the adsorption of a weak flexible polyelectrolyte, poly(acrylic acid), at an oppositely charged surface, the surface of water covered with a Langmuir film of dimethyldioctadecylammonium bromide. The surface charge density and the polymer ionization degree α were conveniently varied by varying respectiv…
Composition-spread La(1-x)SrxMnO3 thin films were prepared by pulsed laser deposition technique from LaMnO3 and SrMnO3 targets. The films were epitaxial with a continuous variation of the out-of-plane lattice parameter along the direction of composition gradient. Scanning Raman spectroscopy has been employed as a nond…
This study investigated the solubilization of valdecoxib in aqueous solution using ethanol as a cosolvent and sodium lauryl sulfate as a surfactant at (298.15, 303.15, and 308.15) K. The analysis of valdecoxib is carried out by UV spectral measurements at a λ max value of 201 nm. Preliminary investigations indicated b…
The effect of isocyanides as axial ligands on the formation and stability of verdoheme by oxidation has been examined. The reaction of [Fe(III)(OEPO)]2 with t-butyl isocyanide under dioxygen-free conditions results in the formation of (t-BuNC)2Fe(II)(OEPO*) with an electron paramagnetic resonance at g=2.009 with a pea…
This paper presents the crystallization behavior of calcium carbonate at the air/liquid interface of aqueous systems of carboxymethyl chitosan (CMCS) using the Kitano method. Although the synthesized CMCS (Mw approximately 100,000) with 1.57 degree of carboxymethyl substitution shows no surface activity, it controls t…
This paper reports on the preparation of polyester brushes at the surface of electrically conducting materials. A two-step strategy has been worked out that consists of the electropolymerization of an acrylate under a cathodic potential, such that the polyacrylate layer is chemisorbed at the surface. In a second step,…
We make here an effort to find commonality between the athermal constraint approach to glassiness due to Phillips and Thorpe, in which composition is the key variable, and the more conventional temperature-induced softening approaches to the glass transition at constant composition. A starting point for our discussion…
Mn(II)9 grid complexes with a [Mn9(mu-O)12] core, obtained by self-assembly of a series of tritopic picolinic dihydrazone ligands with Mn(II) salts, have been oxidized by both chemical and electrochemical methods to produce mixed oxidation state systems. Examples involving [Mn(III)3Mn(II)6] and [Mn(III)4Mn(II)5] combi…
Single-wall carbon nanohorns (SWNHs) with dahlia flowerlike structures were treated with H 2 SO 4 and H 2 O 2 /H 2 SO 4 mixture. The SWNH samples before and after acid treatment were characterized using a transmission electron microscopy (TEM), scanning electron microscopy (SEM), Raman spectroscopy, temperature-progra…
The chemical synthesis of polyaniline (PANI) is explored using hexachloroplatinate, PtCl 6 2 . These studies provide a simple method for the spontaneous oxidation of aniline by PtCl 6 2- and simultaneous formation of gram quantities of PANI/Pt composite. The degree of Pt incorporation and subsequent encapsulation is b…
Porphyrins bearing bulky alkoxyphenyl substituents at two of the four meso-positions and phenyl phosphonates at the other two have been prepared and used as building blocks for layer-by-layer assembly of conductive-glass-supported thin films via zirconium phosphonate chemistry. Thin-film characterization shows that th…
In situ characterization of colloidal particles under hydrous conditions is one of the key requirements for understanding their state of aggregation and impact on the transport of pollutants in aqueous environments. Scanning transmission X-ray microscopy (STXM) is one of the few techniques that can satisfy this need b…
We have functionalized single-walled carbon nanotubes using a CF4 microwave discharge and characterized the samples through in situ FTIR spectroscopy, UV–VIS–NIR spectroscopy, FT-Raman spectroscopy, SEM and x-ray photoelectron spectroscopy. A high degree of functionalization is achieved in a very short time frame, dem…
The Re(IV) complex [ReCl4(mal)]2-, in the form of two slightly different salts, (AsPh4)1.5(HNEt3)0.5[ReCl4(mal)] (1a) and (AsPh4)(HNEt3)[ReCl4(mal)] (1b), and the Re(IV)-Cu(II) bimetallic complexes [ReCl4(mu-mal)Cu(phen)2].CH3CN (2), [ReCl4(mu-mal)Cu(bpy)2] (3), and [ReCl4(mu-mal)Cu(terpy)] (4) (mal=malonate dianion,…
A simple and convenient method is described to produce gold nanowires. A controlled organization of Au colloids into linear assemblies was achieved without using any templates. HAuCl 4 was reduced by NaBH 4 in the presence of lysine to act as capping and bridging agent. At a molar ratio of Au/Lys = 1:0.5 and pH in the…
The reactions of Rh4(CO)12 and Ir4(CO)12 with Ph3SnH have yielded the new Rh-Sn and Ir-Sn cluster complexes M3(CO)6(mu-SnPh2)3(SnPh3)3, 1 (M=Rh) and 2 (M=Ir). Both compounds contain triangular M3 clusters with three bridging SnPh2 and three terminal SnPh3 ligands. The M-M bonds are unusually long. Molecular orbital ca…
By means of x-ray absorption fine structure and Raman scattering spectroscopies we demonstrate that the structure of amorphous GeTe is likely to be a mixture of 4(Ge):2(Te) and 3(Ge):3(Te)-coordinated structural units. Upon crystallization, a rhombohedral (distorted rocksalt) structure is established with about 10% of…