Materials Literature
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The evolution of the magnetic and structural properties of ${\mathrm{La}}_{2/3}{\mathrm{Ba}}_{1/3}{\mathrm{MnO}}_{3}$ perovskite manganite was studied as a function of temperature by means of dc magnetic measurements at zero pressure as well as under uniaxial pressure of 0.1 kbar and neutron-diffraction between 5--370…
We have gained new insight into the interactions between the second-messenger protein calmodulin (CaM) and myosin light chain kinase from skeletal muscle (skMLCK) using small-angle solution scattering and shape restoration. Specifically, we explored the nature of a 2Ca(2+)-CaM-skMLCK complex and compared it to a 4Ca(2…
Three new phenyl-substituted poly( p -phenylenevinylene) (Ph−PPV) derivatives with amino-functionalized groups were synthesized through either Gilch reaction for poly{2,5-bis[4‘-2-( N,N -diethylamino)ethoxyphenyl]-1,4-phenylenevinylene ( P1 ) or Wittig reaction for poly{2,5-bis(4‘-decyloxyphenyl)-1,4-phenylenevinylene…
Abstract Novel glass fiber‐reinforced composites were prepared from E‐glass fibers and perfluoropolyether (PFPE), polyurethane acrylate, and methacrylate resins. The PFPE resins were synthesized by a two‐step process and formulated with reactive acrylic diluents obtaining two compositions with different viscosity and…
Abstract The full‐potential linearized augmented plane waves (FP‐LAPW) method within the generalized gradient approximation (GGA) is applied to determine the electronic properties of the equiatomic alloys B2‐MTi ( M = Fe, Co, Ni). Detailed analysis is devoted to the NiTi austenic, premartensic, and martensic phases. T…
Dynamical homogeneity was observed in mixtures of PVME with two small molecules 4-ethylphenol [EPh] and bis(4-hydroxyphenyl)methane [BPM] by broadband dielectric spectroscopy. TTS is valid in mixtures with EPh concentrations up to 50% and for BPM content from 2 to 30%, and all have the same segmental relaxation time d…
Abstract Polycrystalline samples of Sr 5 EuCr 3 Nb 7 O 30 , a member of the tungsten bronze (TB) family, have been prepared by a novel chemical precursor route with a chemical dispersion and mixing of the metal cations in an acidic solution. Preliminary structural studies have been carried out using X‐ray diffraction…
We examined the effect of ionizable residues at positions flanking the hydrophobic core of helix-forming polyLeu peptides upon helix-helix interactions within model membrane vesicles composed of dioleoylphosphatidylcholine. The peptides studied were flanked on both the N and C termini either by two Lys (K(2)-flanked p…
Ethyl 1-[(4-hydroxyphenyl)aminocarbonyl)]-2-vinylcyclopropane carboxylate has been oligomerized using horseradisch peroxidase as catalyst. The oligomerization was achieved in the presence of cyclodextrine at room temperature in phosphate buffer (pH 7). The oligomer formed was cross-linked via free radical polymerizati…
This Communication describes a pseudotetrahedral d7 complex, [PhBP3]Co(OSiPh3), that exhibits thermally induced spin-crossover both in solution and in the solid state. Magnetic crossover behavior is achieved by confluence of the X-type ligand and the tripodal auxiliary employed. Four-coordinate platforms of the presen…
A general strategy to reduce the size of the inactive space in extended Configuration Interaction calculations is presented. The approach is based on the use of local orbitals, obtained from a recently reported iterative method. Both occupied and virtual local orbitals are classified according to their topological nat…
A series of metal−polyboron clusters with the general formula MB 6 (M = Be, Mg, Ca, and Sr) were investigated using ab initio self-consistent field and density functional theory (DFT) methods. Calculation results show that the two clusters of BeB 6 and MgB 6 have C 6 v pyramidal structure with M 2+ cation interacting…
Abstract The Raman spectra of CdS 1− x Se x nanocrystals, embedded in a borosilicate glass matrix, are studied, CdS‐like and CdSe‐like LO phonon frequencies being used to determine the nanocrystal composition. The Raman lineshape is analyzed taking account of confinement‐related phonons with nonzero wavevector, surfac…
The aqueous solution of poly(lactic acid- co -glycolic acid)- g -poly(ethylene glycol) becomes a gel as the temperature increases. The sol-to-gel transition temperature can be controlled from 15 to 45 °C by varying the number of poly(ethylene glycol) grafts and the composition of the polymer. In addition, hysteresis b…
In this review, we will describe calculations using time-dependent density-functional theory (DFT) combined with pseudopotentials to determine excited state properties of matter. While a computational framework for ground state properties of condensed matter is well established, calculations for excited state properti…
Co-cyclization of 1,2,5-thiadiazole-3,4-dicarbonitrile and 3,6-diamyloxyphthalodinitrile in the presence of magnesium or lithium amylate in amyl alcohol leads to mixtures containing the Mg derivatives of the symmetrical species tetrakis(1,2,5-thiadiazolo)porphyrazine, (S(4))PzH(2), and tetrakis(1,4-diamyloxybenzo)porp…
We have measured the resonance spectrum of glide-plane forbidden x-ray diffraction in hexagonal ZnO as a function of temperature. This is the only method to observe deformations of the electronic states caused by thermal atomic motion. The results provide the first evidence for a complex line shape in the spectrum of…
Luminescent lanthanide complexes have unusual spectroscopic characteristics, including millisecond excited-state lifetime and sharply spiked emission spectra. These characteristics make them valuable alternatives to conventional organic fluorescent probes in detection applications and for measuring nanometer-scale con…
The specific heat of single-walled carbon nanotubes (SWNT's) is studied theoretically in this paper. Making use of the continuum model, phonon dispersion relations are derived numerically and analytically. Finally, expressions for specific heat versus temperature are derived theoretically, and we find that the lattice…
Based on first-principles pseudopotential total energy calculations, the effects of Al substitution in Ti 3 SiC 2 , yielding chemical formula Ti 3 Si 0.75 Al 0.25 C 2 , were studied by examining the equilibrium properties and electronic structure. The lattice configurations, cohesive energy, atomic bonding properties…