Materials Literature
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Control over molecule conformation and transition metal cluster formation has been combined to afford metal–organic calixarene building blocks that induce nanotube formation in the solid state. The resulting assembly type can have chosen magnetic properties, and has three types of solvent filled channel that differ in…
An electronically polarizable model has been developed for the ionic liquid (IL) 1-ethyl-3-methyl-imidazolium nitrate (EMIM + /NO 3 − ) (Yan et al. J. Phys. Chem. B DOI:10.1021/jp9089112). Molecular dynamics simulations were then performed with both the polarizable and nonpolarizable models. Both models exhibited cert…
A study is presented of the formation of a kippah or hemispherical dome structure, a new morphology generated when a vesicle completely collapses to a hollow hemisphere. Justification for the new name is given in the Introduction. Relatively large vesicles of ca. approximately 500 nm in diameter were prepared from pol…
This paper is concerned with the analysis of a numerical algorithm for the approximate solution of a class of nonlinear evolution problems that arise as L 2 \textrm {L}^2 gradient flow for the Modica–Mortola regularization of the functional \[ v ∈ BV ( T d ; { − 1 , 1 } ) ↦ E ( v ) := γ 2 ∫ T d | ∇ v | + 1 2 ∑ k ∈ Z d…
Summary The PrsA protein is a membrane-anchored peptidyl-prolyl cis-trans isomerase in Bacillus subtilis and most other Gram-positive bacteria. It catalyses the post-translocational folding of exported proteins and is essential for normal growth of B. subtilis. We studied the mechanism behind this indispensability. We…
The objective of this work is to explore the potential of carrying out oxidative desulfurization using air as an oxidant. The liquid fuels to be desulfurized were first contacted with air to produce hydroperoxides in situ, which were then used as selective oxidants to oxidize the sulfur compounds. Unsupported CuO was…
Transformation optics provides a new design methodology allowing unprecedented manipulation of light propagation. Traditionally, optical elements only involve stretching or compressing the optical space in one direction whereas the remaining dimensions are unaltered. However, space can be modified in all dimensions si…
Ein ratiometrisch fluoreszierendes Nanogel nimmt pH-Werte in einem Bereich wahr, der sich für physiologische Studien eignet. Das leicht herstellbare Gel erhält seine pH-Empfindlichkeit durch den Zusatz einer pH-Sonde und eines FRET-Systems, wobei das Gel dazu dient, die Farbstoffe in unmittelbarer Nähe zu halten (sieh…
The bonding of propanethiol molecules on a Au(111) surface is investigated using period DFT calculations within the framework of our model for chemical bond breaking that was recently proposed. The S−H bond breaking and the Au−S bond formation are analyzed through the evolution of the density of states. The energetics…
The structure−electronic structure relationship of nonmetalated meso -tetraphenyl porphyrin (2H-TPP) on the (111) surfaces of Ag, Cu, and Au was studied with a combination of scanning tunneling microscopy, photoelectron spectroscopy, and density functional theory. We observe that the molecules form a 2D network on Ag(…
A highly bioactive bone-bonding Ti metal was obtained when Ti metal was simply heat-treated after a common acid treatment. This bone-bonding property was ascribed to the formation of apatite on the Ti metal in a body environment. The formation of apatite on the Ti metal was induced neither by its surface roughness nor…
This article presents a comprehensive study of various modeling techniques for noncontinuum gas-phase heat conduction encountered in micro/nano devices over a broad range of Knudsen number. A new slip model is proposed for slip flows and an analytical approach is developed for collisionless steady-state heat conductio…
Highly ordered TiO2 nanotube arrays are superior photoanodes for dye-sensitized solar cells (DSSCs) due to reduced intertube connections, vectorial electron transport, suppressed electron recombination, and enhanced light scattering. Performance of the cells is greatly affected by tube geometry, such as wall thickness…
Organic semiconductors (OSCs) have recently received significant attention for their potential use in photovoltaic, light emitting diode, and field effect transistor devices. Part of the appeal of OSCs is the disordered, amorphous nature of these materials, which makes them more flexible and easier to process than the…
Protein-protein interactions are important for nearly all biological processes, and it is known that aberrant protein-protein interactions can lead to human disease and cancer. Recent evidence has suggested that protein interaction interfaces describe a new class of attractive targets for drug development. Full charac…
A new quantum Monte Carlo (QMC) method is used to calculate exact, full configuration-interaction (FCI) energies of the neutral and cationic elements from Li to Mg, in a family of commonly used basis sets. Annihilation processes between positive and negative walkers enable the exact N-electron wave function to emerge…
Chemical mechanics: Hydrogen-bond-driven self-assembly and mechanochemistry are used to facilitate supramolecular catalysis in the solid state. Mortar-and-pestle grinding proves to be an efficient means to achieve co-crystal formation and turnover using a physical mixture composed of an olefin and catalytic amounts of…
Scaffolds for bone tissue engineering must meet a number of requirements such as biocompatibility, osteoconductivity, osteoinductivity, biodegradability, and appropriate biomechanical properties. A combination of type I collagen and 45S5 Bioglass may meet these requirements, however, little has been demonstrated on th…
Metal nanoparticles are currently being employed as catalysts for a number of classical chemical transformations. In contrast, identification of novel reactions of nanoparticles, especially toward the synthesis of complex natural products and derivatives, is highly underdeveloped and represents a bourgeoning area in c…
Access to cellulose: Carbon nanofibers grown over Ni supported on γ-Al2O3 act as efficient catalysts for the one-pot conversion of cellulose to sugar alcohols, owing to the enhanced accessibility of the water-insoluble substrate towards the active catalytic sites. The new catalyst design concept yields unprecedented r…