Materials Literature
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Collection of quality data on high-energy synchrotron sources requires the selection of a cryoprotectant that allows protein crystals to be cryocooled without damage to the crystal and with suppression of ice formation. The use of sodium malonate as a versatile cryoprotectant for salt-grown protein crystals is present…
Fisher's information is a statistical quantity related to maximum-likelihood theory. It is a matrix defined as the expected value of the squared gradient of minus the log-likelihood function. This matrix is positive semidefinite for any parameter value. Fisher's information is used in the quasi-Newton scoring method o…
The (TCNE)(2)(2)(-) dimer dianion formed by connecting two TCNE(-) anions via a four-center, two-electron pi-orbital bond is studied using ab initio theoretical methods and a model designed to simulate the stabilization due to surrounding counterions. (TCNE)(2)(2)(-) is examined as an isolated species and in a solvati…
A procedure to obtain homogeneous free-standing polypyrrole (ppy) films 10−20 μm thick is described. The resulting films have mechanical characteristics good enough to be used as a working electrode for electrochemical measurements and applications. Structures and uniformity of both film surfaces and the cross section…
A zinc complex of (3-pyridyl)porphyrin with an alkynyl sidearm (1) preferentially formed a cyclic tetramer in toluene, which showed supramolecular thermochromism at ambient temperatures of 0-100 degrees C. Because of an appropriate extension of pi-electronic conjugation of the porphyrin chromophore, the thermal-induce…
The tetranuclear CuZ cluster catalyzes the two-electron reduction of N2O to N2 and H2O in the enzyme nitrous oxide reductase. This study shows that the fully reduced 4CuI form of the cluster correlates with the catalytic activity of the enzyme. This is the first demonstration that the S = 1/2 form of CuZ can be furthe…
The adsorption of H 2 O on the oxygen-terminated polar surface of ZnO, ZnO(000-1), has been studied by He atom scattering (HAS), low-energy electron diffraction (LEED), adsorption probability measurements, He atom reflectivity measurements as a function of exposure and surface temperature (He atom thermal desorption m…
We present an \textit{exactly solvable} model of a monomer-monomer $A + B \to \emptyset$ reaction on a 2D inhomogeneous, catalytic substrate and study the equilibrium properties of the two-species adsorbate. The substrate contains randomly placed catalytic bonds of mean density $q$ which connect neighboring adsorption…
We study using first-principles total-energy calculations, diffusion-reaction processes involved in the thermal nitridation of SiO2. We consider NO, NH, N2 and atomic N in different charge states as the nitriding species in alpha-quartz. Our results show that none of neutral species react with the SiO2 network remaini…
We overview recent results on intrinsic frictional properties of adsorbed monolayers, composed of mobile hard-core particles undergoing continuous exchanges with a vapor phase. In terms of a dynamical master equation approach we determine the velocity of a biased impure molecule - the tracer particle (TP), constrained…
Connective tissues (CTs), which define bodily shape, must respond quickly, robustly and reversibly to deformations caused by internal and external stresses. Fibrillar (elastin, collagen) elasticity under tension depends on molecular and supramolecular mechanisms. A second intra-/inter-molecular pair, involving proteog…
Cu(2)S nanocrystals with disklike morphologies were synthesized by the solventless thermolysis of a copper alkylthiolate molecular precursor. The nanodisks ranged from circular to hexagonal prisms from 3 to 150 nm in diameter and 3 to 12 nm in thickness depending on the growth conditions. High resolution transmission…
Multipod gold nanocrystals have been synthesized via a simple solution-phase chemical reduction method at room temperature. Two types of structurally different particles are observed, including the regular tripod, which lies on the substrate with its {111} plane, and the cross-like tetrapod that sits on its {100} plan…
A tetragonal ${\mathrm{La}}^{2+}$ center (symmetry ${\mathrm{C}}_{4v})$ was identified in single crystals of BaFCl and SrFCl doped with lanthanum with the aid of electron paramagnetic resonance (EPR)/electron-nuclear double resonance (ENDOR). This center forms a donor-acceptor couple with initially present $\mathrm{F}…
Abstract For Abstract see ChemInform Abstract in Full Text.
We analyze the thermal transport properties of the Falicov-Kimball model concentrating on locating regions of parameter space where the thermoelectric figure of merit $\mathrm{ZT}$ is large. We focus on high temperature for power generation applications and low temperature for cooling applications. We constrain the st…
Modern cotton yarn production technology has made it imperative that new predictors of yarn spinning efficiency be determined. Surface frictional forces play a large role in spinning efficiency, yet little is known about the chemical constituents comprising the cotton fiber surface or their respective roles in inter-f…
The adsorption of block copolymers from a homopolymer matrix is studied as a function of nonadsorbing block length and adsorbing block type. The copolymers are poly(deuterated styrene- block -methyl methacrylate), dPS- b -PMMA, and poly(deuterated styrene- block -(dimethylamino)ethyl methacrylate), dPS- b -PDMAEMA, wh…
A coarse-grained Monte Carlo algorithm on a modified diamond lattice has been used to study the dependence of threading of cyclic poly(ethylene oxide) molecules by linear poly(ethylene oxide) chains in the melt on the mass fraction ( X c ) and the size ( N c ) of the cyclics. Both short-range interactions based on the…
Abstract For Abstract see ChemInform Abstract in Full Text.