Materials Literature
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A procedure for analyzing and classifying publicly available crystal structures has been developed. It has been used to identify high-resolution protein-ligand complexes that can be assessed by reconstructing the electron density for the ligand using the deposited structure factors. The complexes have been clustered a…
The new ternary pnictides, Ti(1-delta)Mo(1+delta)Pn4 (Pn = As, Sb), were uncovered during our search for novel thermoelectric materials. Both compounds crystallize in the OsGe2 type in the monoclinic space group C2/m, with lattice dimensions of a = 10.1222(9) A, b = 3.6080(3) A, c = 8.1884(8) A, beta = 120.230(2) degr…
A novel bisphenol containing phthalazinone and perfluorobiphenyl moieties can be converted into a high-molecular-weight polyformal with a glass-transition temperature of 200 °C and excellent thermal stability.
We perform the ab initio calculation for obtaining the density of states and magnetic properties of ZrFe 2 Laves phase compound based on the method of augmented plane waves plus local orbital. The results indicate that the ferromagnetic state is more stable than the paramagnetic one, but with a slightly larger volume.…
Abstract Intrinsic point defect formation in a fluorine-doped synthetic silica (SiO2) glass by 60Co γ-ray irradiation was examined. The most abundantly formed defects are oxygen vacancies (Si–Si bonds). The concentrations of Si–Si bonds and interstitial oxygen molecules increase almost linearly with the γ-ray dose. Th…
Unsupported and MCM-41-supported Rh-doped FePO 4 catalysts, which are effective for the oxidative carbonylation of methane directly to methyl acetate in the presence of CO and N 2 O, have been characterized by CO TPR in combination with XPS and FTIR spectroscopy of CO chemisorption. The CO TPR studies provide further…
Lead tungstate (PbWO 4 ) single crystals have been obtained by the flux growth technique using strontium chloride (SrCl 2 ) as flux. Optimum growth conditions are described for obtaining well-faceted transparent crystals. A thermogravimetric study shows that the compound is stable in the temperature range 25−1000 °C.…
A microporous and permeable wall is important for the healing of vascular prostheses, however, the significance of its permeability to soluble substances at subcellular level has not been demonstrated. Polyester arterial prostheses were prepared in such a way that each of them contained three segments, of which at lea…
Density functional theory is used to investigate the structure and energetics of the tetrachloroplatinate anion and its hydrolysis products at several degrees of hydration, as well as those of outer dendrimer pockets hosting such species. The number of water molecules able to saturate an unprotonated outer dendrimer p…
Abstract The effect of axial ligand on the reactivity of oxomanganese(V) 5,10,15-tris(pentafluorophenyl)corrole (tpfc)MnVO had been investigated by kinetic method. It was found the reactivity of (tpfc)MnVO towards styrene could be greatly enhanced by axial coordination interaction. Catalytic experiments indicated that…
We have systematically studied the water dissociation on clean, oxygen preadsorbed and sulfur preadsorbed Mo(100), Cu(111), and Au(111) by the DFT-GGA method. The total energy change and the activation energy have been calculated for the direct, the oxygen-assisted, and the sulfur-assisted cleavage of the O−H bonds of…
In the first part of this research, a detailed experimental study was conducted for the partial oxidation of methane (POM) over La 2 O 3 . It was shown that the interactions between gas-phase and surface reactions should be considered and that the POM is a homogeneous−heterogeneous reaction. In this second part of the…
We perform first-principles calculations for the interaction of the transition metal atoms Fe, Co, and W, as well as the FeO molecule, with the boron nitride fullerene ${\mathrm{B}}_{36}{\mathrm{N}}_{36}$. The stable structure of the atom-fullerene complexes may have the dopant atom either at the center of the cage or…
Exchange mechanisms and magnetic structure in the two-dimensional cyano-bridged molecule-based magnet K2[Mn(H2O)2]3[Mo(CN)7]2.6H2O have been investigated by a combination of neutron diffraction studies on both single crystal and powder samples and theoretical DFT calculations. The experimental spin density has been de…
A complete kinetic study of the partial oxidation of methane has been performed in a “catalytic jet-stirred reactor”. The main goal of this study was to elucidate the interactions between gas-phase reactions and surface reactions and to propose a detailed heterogeneous−homogeneous mechanism. The catalyst used in this…
We designed a library of short peptides using standard rules for coiled-coil assembly. Depending on the composition of amino acids in the non-interacting region of the coiled coil (positions b, c, and f) these peptides are able to convert from alpha-helical to beta-sheet secondary structure. This type of transition is…
The vibronic (vibrational-electronic) interactions in the pi-anion radicals of the metalloporphyrins (M=Cr, Mn, Fe, Co, Ni, Cu, and Zn), which show delocalized D4h structures in the neutral states, are discussed using B3LYP density-functional-theory calculations. The B1g and B2g modes of vibration can remove the degen…
Anisotropic diffusion of light was experimentally first observed in bulk nematic liquid crystals. The origin of anisotropy in such a system is due to the optical anisotropy of nematic liquid crystal and to anisotropic scattering of light from nematic orientational fluctuations. In polymer dispersed liquid crystals (PD…
Density functional theory is used to investigate the complexation ability of dendrimer outer pockets--in both tertiary amine protonated and unprotonated scenarios--toward molecular guests, particularly tetrachloroplatinate(II) and its mono- and diaquated derivatives as well as competing counterions. The effect of the…
The mechanisms of the reactions of W and W+ with COx (x=1, 2) were studied at the CCSD(T)/[SDD+6-311G(d)]//B3LYP/[SDD+6-31G(d)] level of theory. It was shown that the gas-phase reaction of W with CO2 proceeds with a negligible barrier via an insertion pathway, W(7S)+CO2(1A1)-->W(eta2-OCO)(6A')-->OW(eta1-CO)(1A)-->WO (…