Materials Literature
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A chiral epoxidation catalyst based on a tricyclic octahydro-1H-4,7-methanoisoindol-1-one scaffold, in which a hydrogen bonding site and the catalytically active ruthenium center are spatially separated, was synthesized. It was shown that epoxidation reactions in such a supramolecular catalyst occur with high enantio-…
Abstract Palladium and its alloys play a central role in a wide variety of industrially important applications such as hydrogen reactions, separations, storage devices, and fuel‐cell components. Alloy compositions are complex and often heterogeneous at the atomic‐scale and the exact mechanisms by which many of these p…
Electrochemiluminescence of corannulene in acetonitrile by the use of coreactants is reported here for the first time. The investigation has been carried out utilizing both benzoyl peroxide as a sacrificial coreactant and arylamine derivatives as nonsacrificial species to perform mixed-annihilation processes. The elec…
Chemical modification of nanoparticles or particlelike systems is ubiquitously being used to facilitate specific pharmaceutical functionalities or physicochemical attributes of nanocrystals, proteins, enzymes, or other particlelike systems. Often the modification process is incomplete and the functional activity of th…
Oxidative coupling of alcohols is of great practical importance due to the wide range of synthetic applications using esters. Controlling the selectivity toward production of specific esters in cross-coupling is a long-sought goal in designing efficient synthetic routes. We report a quantitative study of the factors t…
Substituent constants and quantum chemical parameters were calculated from PM6, PM3, AM1, RM1 and MNDO. Hamiltonians were used to predict the corrosion inhibition potential of nine amino acids grouped under three skeletons. Skeleton I consisted of cysteine (CYS), serine (SER) and amino butyric acid (ABU). Those in ske…
Molecular orbital calculations at the AM1 and B3LYP/6–31G* levels of theory have been used to analyze the Diels–Alder cycloaddition/rearomatization strategy for growing uniform diameter, single-chirality carbon nanotubes from short hydrocarbon templates (aromatic belts and hemispherical end-caps) by metal-free chemica…
It has recently been proposed that the miscibility of nanoparticles with a polymer matrix can be controlled by grafting polymer chains to the nanoparticle surface. We examine this hypothesis using molecular dynamics simulations on a single nanoparticle of radius R (4σ ≤ R ≤ 16σ, where σ is the diameter of a polymer mo…
High mobility and high on/off ratio thin-film transistors are fabricated using solution-based deposition of purified semiconducting carbon nanotubes. A comprehensive spectrum of the density starting from less than 10 tubes μm−2 to the high end of around 100 tubes μm−2 is investigated. This study provides the first imp…
We theoretically and numerically analyze a five-layer "trapped rainbow" waveguide made of a passive negative refractive index (NRI) core layer and gain strips in the cladding. Analytic transfer-matrix calculations and full-wave time-domain simulations are deployed to calculate, both in the frequency- and in the time-d…
We present a study of charge transfer in Na-intercalated FeOCl and polyaniline-intercalated FeOCl using high-resolution x-ray absorption spectroscopy and resonant x-ray emission spectroscopy at the $\text{Fe}\text{ }K$ edge. By comparing the experimental data with ab initio simulations, we are able to unambiguously di…
The superior mechanical behavior of carbon nanotubes (CNT) and their electrical and thermal functionalities has motivated researchers to exploit them as building blocks to develop advanced materials. Here, we demonstrate high performance double-walled nanotube (DWNT)-polymer composite yarns formed by twisting and stre…
The dissolution of flow-induced nucleation precursors in isotactic polypropylene is investigated indirectly by means of in situ rheo-SAXS measurements. The progress of crystallization and the evolution of crystal orientation are recorded in isothermal conditions after a controlled shear step followed by an annealing s…
TiO2- graphene photoconducting films can be easily prepared by inkjet printing from a precursor solution of graphene oxide and titanium (IV) bis(ammonium lactate) dihydroxide. Photoconductor devices fabricated from these films exhibit wide-band photoconductivity, high photodetectivity and photoconductive gain, and a f…
We present a theory of excitonic processes in gate controlled graphene quantum dots. The dependence of the energy gap on shape, size, and edge for graphene quantum dots with up to a million atoms is predicted. Using a combination of tight-binding, Hartree-Fock and configuration interaction methods, we show that triang…
The in-plane effective mass of quantum well states in thin Pb films on a Bi reconstructed Si(111) surface is studied by angle-resolved photoemission spectroscopy. It is found that this effective mass is a factor of three lower than the unusually high values reported for Pb films grown on a Pb reconstructed Si(111) sur…
A systematic study based on the self-consistent dynamical simulations is presented for the spontaneous evolution of an isolated thin solid droplet on a rigid substrate, which is driven by the surface drift diffusion induced by the anisotropic capillary forces (surface stiffness) and mismatch stresses. In this work, we…
In a recent paper, Street et al. [Phys. Rev. B 81, 205307 (2010)] propose first order recombination due to interface states to be the dominant loss mechanism in organic bulk heterojunction solar cells, based on steady-state current--voltage characteristics. By applying macroscopic simulations, we found that under typi…
Within time-dependent density functional theory, combined with the Korringa-Kohn-Rostoker Green functions, we devise a real space method to investigate spin dynamics. Our scheme enables one to deduce the Coulomb potential which assures a proper Goldstone mode is present. We illustrate with application to 3$d$ adatoms…
A fully relativistic description of the spin-orbit induced spin Hall effect is presented that is based on Kubo's linear response formalism. Using an appropriate operator for the spin current density a Kubo-Středa-like equation for the spin Hall conductivity (SHC) is obtained. An implementation using the Korringa-Kohn-…