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Methods have been developed that further automate the building of macromolecular structures into electron-density maps. The software supports molecular-dynamics real-space refinement of an atomic model to local regions of a map within the context of a popular molecular-modeling program, O [Jones et al. (1991), Acta Cr…
We study the self-assembly in thin films of a lamella-forming polystyrene- block -poly(2-vinylpyridine)- block -poly( tert -butyl methacrylate) triblock copolymer by means of scanning force microscopy (SFM) and cross-sectional transmission electron microscopy (TEM). We follow the time development of the microdomain st…
The effect of ${\mathrm{Zn}}^{2+}$ ion impurities on the phase transition temperature of single crystals of calcium cadmium acetate hexahydrate (CCDAH) has been studied using the electron-paramagnetic-resonance technique. The lowering of the phase transition temperature as a function of increasing ${\mathrm{Zn}}^{2+}$…
A detailed thermochemical analysis of the alpha-cleavage and decarbonylation reactions of acetone and several ketodiesters was carried out with the B3LYP/6-31G* density functional method. The heats of formation of several ground-state ketones and radicals were calculated at 298 K to determine bond dissociation energie…
Ethylene propylene diene monomer rubber (EPDM) was modified with maleic anhydride (MA). Benzoyl peroxide was used as an initiator. Then the produced MA-EPDM was mixed with natural rubber (NR)/EPDM blends with various compositions. The scanning electron micrographs demonstrated that the addition of MA-EPDM (10 phr) imp…
FIP is a French Collaborating Research Group (CRG) beamline at the European Synchrotron Radiation Facility (ESRF) dedicated exclusively to crystallography of biological macromolecules, with a special emphasis on multiwavelength anomalous diffraction data collection in the 0.7-1.81 A wavelength range. The optics, consi…
The formulae for the diffraction-component precision index introduced by Cruickshank [(1999), Acta Cryst. D55, 583-601] are simplified using two approximations. A rearranged formula for the precision index is presented which can readily be calculated from experimental data. It is shown that the precision varies as (re…
A novel approach was demonstrated for the synthesis of hyperbranched polymers by direct free radical polymerization of divinyl monomers controlled by a cobalt chain transfer catalyst (1). By controlling the competition between propagation and chain transfer with 1, the free radical polymerization of ethylene glycol di…
V2O5 xerogel films modified by poly(ethylene oxide) (PEO) were obtained via the sol–gel method. Investigations were conducted by X-ray diffractometry (XRD), Fourier transformation infrared spectroscopy (FT-IR), X-ray photoelectron spectroscopy (XPS) and cyclic voltammetry. The results show that when the V2O5 xerogel i…
Evaluation of the malonamide substructure with respect to binding site preorganization and complementarity for lanthanide metal ions suggests a new ligand architecture specifically designed to enhance lanthanide ion affinity. Consideration of conformational reorganization, restricted bond rotation, and donor group ori…
A two-component ligand system (1) containing 1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid (DO3A) as the hosting unit for the lanthanide cations and an appended asymmetrically functionalized 1,10-phenanthroline (phen) as the chromophore was synthesized. The 1:1 complexes with Eu(3+), Gd(3+), Tb(3+), and Yb(3+) h…
Hydrotalcites are used in technology as catalysts and anion exchangers and are important sinks for environmental contaminants. Their compositional variability makes it important, but difficult, to estimate their aqueous solubility. We report calorimetric measurements of the heats of formation of cobalt-aluminum hydrot…
Band dispersion was studied and the retention thermodynamics addressed for insulin and angiotensin II on C18 silica monoliths with a bimodal pore size distribution, covering linear mobile-phase velocities up to 1 cm/s and different temperatures. These data suggest that the influence of average column pressure on reten…
The adiabatic theory of resonance one-phonon Raman scattering in semiconductor nanocrystals is revised and extended with perturbative non-adiabatic corrections, given by the Albrecht's B term. This theory is confronted with the time-dependent perturbation approach, pointing at their differences and similarities. It is…
We report significant deviations from the usual quadratic dependence of the ground state interband transition energy on applied electric fields in InAs/GaAs self-assembled quantum dots. In particular, we show that conventional second-order perturbation theory fails to correctly describe the Stark shift for electric fi…
A recently developed model that unifies the ballistic and diffusive transport mechanisms is applied in a theoretical study of carrier transport across potential barriers at grain boundaries in microcrystalline semiconducting materials. In the unified model, the conductance depends on the detailed structure of the band…
The effects of periodic and aperiodic distortions on the structure factor and radial distribution function of single-component lattices are investigated. To this end, different kinds of distortions are applied to the otherwise perfect square lattice and the corresponding radial distribution function and structure fact…
Ultrahigh resolution synchrotron diffraction data for ${\mathrm{GdBaCo}}_{2}{\mathrm{O}}_{5.5}$ throw new light on the metal-insulator transition of ${\mathrm{Co}}^{3+}$ Ba-cobaltites. An anomalous expansion of ${\mathrm{CoO}}_{6}$ octahedra is observed at the phase transition on heating, while ${\mathrm{CoO}}_{5}$ py…
We study the new water model proposed by Mahoney and Jorgensen [J. Chem. Phys. 112, 8910 (2000)], which is closer to real water than previously proposed classical pairwise additive potentials. We simulate the model in a wide range of deeply supercooled states and find (i) the existence of a nonmonotonic "nose-shaped"…
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