Materials Literature
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The complexity of biomineralized structures suggests the potential of organic constituents for controlling energetic factors during crystal synthesis. Atomic force microscopy was used to investigate the thermodynamic controls on carbonate growth and to measure the dependence of step speed on step length and the depend…
Site-directed mutagenesis was performed on the bifunctional enzyme chorismate mutase-prephenate dehydrogenase in order to identify groups important for each of the two reactions. We selected two residues for mutagenesis, Lys37 and His131, identified previously by differential peptide mapping to be essential for activi…
We report results of the Monte Carlo simulations of stable and metastable phases of cyanoadamantane crystal, which is a model of an orientational glass forming system. The structures which have been found stable within the Monte Carlo runs include the plastic cubic phase, two different monoclinic phases, and an orthor…
A solution-phase sodium hypochlorite (NaOCl) cathode for use in an aluminum-based seawater battery is presented. This catholyte attains a high power density, a positive redox potential, and a high Faradaic current capacity. NaOCl is also inexpensive, stable, and environmentally safe/friendly. Four aluminum alloys and…
We present a simple scaling theory to describe the conformational properties of semiflexible polymers grafted on a flat surface. For orientation-dependent interactions between polymer segments, we analyzed the physical properties of a polymer brush from the collapsed to strongly stretched regimes. Our analysis predict…
Organic and polymeric semiconductors are promising new materials for thin-film transistor devices. The supramolecular conductive pathways in one such material, α,ω-dihexyl-α-hexathiophene, have now been imaged with submolecular resolution. The dark regions in the transmission electron micrograph are spaced 3.6 nm apar…
Thin films of CdSe nanoparticles were chemically deposited on a glass substrate. The PL spectra of these films are dominated by a red-IR emission band, associated with the recombination of shallow trapped electrons and deep trapped holes. The optically detected magnetic resonance (ODMR) measurements revealed that the…
Off-lattice Monte Carlo simulations of the interphase between crystals for freely rotating chains are reported. Both conformational and topological spaces are sampled during a single simulation. The transition region between the crystal and the amorphous phase is characterized in terms of density, bond orientation ord…
The mechanisms for the hydrolysis of SiHCl 3 to form HSi(OH) 3 and the condensations of SiH 3 OH and HSi(OH) 3 are studied by using ab initio electronic structure methods including electron correlation via second and fourth order perturbation theory and coupled cluster calculations. In the gas phase, the barrier heigh…
Macroscopic first-, second-, and third-order susceptibilities of the urea crystal are calculated using static and frequency-dependent ab initio molecular (hyper)polarizabilities at the self-consistent field (SCF) and second-order-Mo/ller–Plesset (MP2) levels. Environmental effects are taken into account using a rigoro…
Calcium carbonate crystal growth on a chitosan substrate was achieved using a supersaturated calcium carbonate solution. Heterogeneous nucleation of the calcium carbonate crystals was significantly influenced by the chitosan surface profile. Poly(acrylic acid) (MW = 2000, PAA2K) was chosen to modify chitosan surfaces…
The x-ray excited optical luminescence (XEOL) from a variety of rare-earth ions was used as a detection mode for the collection of L-edge x-ray absorption fine-structure (XAFS) data. In order to understand the source of the observed optical signal, advantage is taken of the known luminescent response of f ions in a va…
We are investigating the hypothesis that biotin multimers can be used with streptavidin and monoclonal antibody conjugates in cancer pretargeting protocols to provide a method of increasing the amount of radioactivity bound on cancer cells in patients. As part of that investigation, a series of biotinylated Starburst…
Partially proton-ordered ice I (cubic) was grown from the vapor phase, from 40 to nearly 150 K. It is believed to be metastable and oriented by the asymmetry of the solid−vacuum interface during growth. This was studied using a Kelvin (work function) probe for ice grown on a single-crystal Pt(111) substrate. The ice g…
The synthesis and the magnetic properties of two new bimetallic chromium−vanadium ferrimagnets, compounds 1 and 2, are reported. They belong to a set of nonstoichiometric Prussian blue analogues C I y V[Cr III (CN) 6 ] z · n H 2 O (C, alkali cation) with T C varying between 295 and 315 K ( T C = 310 K for 1 and 315 K…
Adenosine kinase (AK) is a key enzyme in the regulation of extracellular adenosine and intracellular adenylate levels. Inhibitors of adenosine kinase elevate adenosine to levels that activate nearby adenosine receptors and produce a wide variety of therapeutically beneficial activities. Accordingly, AK is a promising…
We propose systems with structures defined by self-assembled triply periodic minimal surfaces (STPMS) as candidates for photonic bandgap materials. To support our proposal we have calculated the photonic bands for different STPMS and we have found that, at least, the double diamond and gyroid structures present full p…
Many things will have to go right for quantum computation to become a reality in the lab. For any of the presently-proposed approaches involving spin states in solids, an essential requirement is that these spins should be measured at the single-Bohr-magneton level. Fortunately, quantum computing provides a suggestion…
We report extensive density functional theory calculations, using pseudopotentials with a plane-wave basis, for the properties of the (010) face of molybdenum trioxide (α-MoO3). The surface is modeled by a one-layer slab. Calculated bond lengths compare favorably with experimental measurements. The bonding of the diff…
It is shown that total reflection for all incident angles does not require a two- or three-dimensional photonic crystal. We demonstrate that a one-dimensional photonic crystal can exhibit total omni-directional reflection for any incident wave within some frequency region. The formation of the omni-directional gap is…