Materials Literature
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The Sparkle/PM3 model is extended to praseodymium(III), and ytterbium(III) complexes. The same two sets of 15 complexes used to parameterize Sparkle/AM1, were used as training sets. The validation procedure included additional high quality crystallographic structures for a total of 48 structures of Pr(III) complexes,…
The recently defined Sparkle model for the quantum chemical prediction of geometries of lanthanum(III) and lutetium(III) complexes within AM1 (J. Phys. Chem. A 2006, 110, 5897) has been extended to PM3. As training sets, we used the same two groups, one for each lanthanide, of 15 high-crystallographic-quality (R facto…
Polystyrene / polymethyl methacrylate (PS-PMMA) thin films were analyzed for detecting phase separation as well as probing their electrical responses by XPS. It was also shown that electrical parameters like resistance or capacitance can also be extracted using dynamical XPS measurements. A Kratos ES300 electron spect…
Abstract Polyurethanes (PUs) were prepared from 4,4′‐diphenylmethane diisocyanate and various molecular weights of poly(tetramethylene glycol) and polydimethylsiloxane. The physical properties of these polymers were determined using Fourier transform infrared spectroscopy and through calculation of their swelling rati…
We report a way of obtaining the magnetocaloric effect due to the crystal electrical-field quenching of the total angular momentum in a magnetic system where a strong spin reorientation is present. The theoretical model is applied to $\mathrm{Dy}{\mathrm{Al}}_{2}$ and the results predict a considerable magnetic entrop…
Abstract The densities of two polymer/CO 2 single‐phase solutions, poly(ethylene glycol) (PEG)/CO 2 and polyethylene (PE)/CO 2 , were measured at temperatures higher than melting temperature of the polymer under CO 2 pressures in the range 0–15 MPa using a newly‐proposed gravimetric method. A magnetic suspension balan…
Raman scattering (RS) spectroscopy is a popular measurement technique that uses inelastic scattering of monochromatic light to study vibrational characteristics of a material system. A typical application of RS is for material structure determination. This paper describes the application of RS for the characterization…
The magnetic nature of the spinel antiferromagnet $\mathrm{Li}[{\mathrm{Li}}_{x}{\mathrm{Mn}}_{2\ensuremath{-}x}]{\mathrm{O}}_{4}$ with $x=0--0.15$ has been studied with muon-spin rotation and relaxation $({\ensuremath{\mu}}^{+}\mathrm{SR})$ spectroscopy. Both weak-transverse-field and zero-field ${\ensuremath{\mu}}^{…
Pulsed laser deposited epitaxial ${\mathrm{Pr}}_{x}{\mathrm{Co}}_{100\ensuremath{-}x}$ $(x=8.7--27.6\phantom{\rule{0.3em}{0ex}}\mathrm{at.}\phantom{\rule{0.2em}{0ex}}%)$ thin films were systematically studied as a function of Pr content. Structural and magnetic measurements reveal different phases for specific composi…
Abstract We have prepared new polyesters containing quadratic, nonlinear optical (NLO) active chromophores covalently incorporated into the main chain. In these polymers, the sequence of the chromophore units along the main chain is rigorously head to tail. All the polyesters are processable, both in the melt and in s…
We investigated the structures of a series of glutathionate-protected gold clusters, Au n (SG) m with n = 10−45, using 197 Au Mössbauer spectroscopy, which allows us to probe the local environment of the Au sites via isomer shift (IS) and quadrupole splitting (QS). The spectral analysis, with the help of recent theore…
Beta-amino-meso-tetraarylporphyrins react with cyclic enol ethers to yield pyrido[2,3-b]porphyrins bearing two vicinal hydroxyalkyl groups. These reactions are catalyzed by lanthanum triflate and occur under mild conditions. Esterification of the hydroxyalkyl groups with succinic anhydride and dodecanoyl chloride affo…
A new kind of functionalized Janus dendrimer has been synthesized via a liquid-phase approach, which could easily be purified using a simple precipitation method without the need for chromatographic separation. Their use for liquid-phase organic synthesis has been achieved in the Pd-catalyzed Suzuki coupling reactions…
O $K$-edge x-ray absorption near-edge structure (XANES) spectra of $\ensuremath{\alpha}$-quartz-type and rutile-type $\mathrm{Ge}{\mathrm{O}}_{2}$ polymorphs and of ${\mathrm{K}}_{2}{\mathrm{Ge}}_{8}{\mathrm{O}}_{17}$ have been analyzed using first-principles plane-wave pseudopotential calculations. XANES spectra have…
Abstract Differential scanning calorimetry (DSC) of triple blends of high molecular weight poly( N ‐vinyl pyrrolidone) (PVP) with oligomeric poly(ethylene glycol) (PEG) of molecular weight 400 g/mol and copolymer of methacrylic acid with ethylacrylate (PMAA‐ co ‐EA) demonstrates partial miscibility of polymer componen…
Secondary active-site residues in enzymes, including hydrophobic amino acids, may contribute to catalysis through critical interactions that position the reacting molecule, organize hydrogen-bonding residues, and define the electrostatic environment of the active site. To ascertain the tolerance of an important model…
We present a scenario for the peculiar coexistence of charge fluctuations observed in quasi-2D 1/4-filled organic conductors theta-(BEDT-TTF)2X in the quantum critical regime where the charge ordering is suppressed down to zero temperature. The scenario is explored in the extended Hubbard model including electron-phon…
Hyperbranching poly(allylamine) (PAAm) and poly(ethylene glycol) (PEG) on silicon and its effect on protein adhesion was investigated. Hyperbranching involves sequential grafting of polymers on a surface with one of the components having multiple reactive sites. In this research, PAAm provided multiple amines for graf…
The structural and magnetic properties of ${\mathrm{Dy}}_{2}{\mathrm{Fe}}_{17\ensuremath{-}x}{\mathrm{Mn}}_{x}$ $(x=0--5)$ compounds have been investigated using x-ray diffraction, linear thermal expansion, magnetization measurements, and $^{57}\mathrm{Fe}$ M\"ossbauer spectroscopy. Compared with ${\mathrm{Dy}}_{2}{\m…
A mechanism accounting for the photochromic properties of dimethyldihydropyrene (DHP)/metacyclophanediene (CPD) is proposed based on high-level CASSCF/CASPT2 ab initio calculations. The very low ring-opening quantum yield observed upon irradiation of DHP is explained by the quenching of the photoisomerization channel…