Materials Literature
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DFT modeling was used to understand the role of epoxide (C-O-C) and hydroxyl (C-OH) functional groups on the spillover mechanism for hydrogen storage on graphite oxide and oxygen-modified carbons. A primary spillover model was used, consisting of a Pt(4) cluster, a graphite substrate model, and O and OH functional gro…
Charge transport through a short DNA oligomer (Dickerson dodecamer) in presence of structural fluctuations is investigated using a hybrid computational methodology based on a combination of quantum mechanical electronic structure calculations and classical molecular dynamics simulations with a model Hamiltonian approa…
We measured the electronic properties and gas sensing responses of template-grown poly(3,4-ethylenedioxythiophene)/poly(styrenesulfonate) (PEDOT/PSS)-based nanowires. The nanowires had a 'striped' structure (gold-PEDOT/PSS-gold), and were typically 8 microm long (1 microm-6 microm-1 microm for the sections, respective…
Measurements by adiabatic calorimetry of heat capacities and enthalpy relaxation rates of a 20% (w/w) aqueous solution of bovine serum albumin (BSA) by Kawai, Suzuki, and Oguni [Biophys. J. 2006, 90, 3732] have found several enthalpy relaxations at long times indicating different processes undergoing glass transitions…
Motivated by recent experiments on electronic transport through a carbon nanotube, we investigate the role of the intra- and inter-orbital Coulomb interactions on the temperature evolution of the conductance. It is shown that small amount (~10%) of asymmetry between these Coulomb repulsions substantially deforms the c…
Atomic layer deposition (ALD) of aluminum oxide on nonwoven polypropylene and woven cotton fabric materials can be used to transform and control fiber surface wetting properties. Infrared analysis shows that ALD can produce a uniform coating throughout the nonwoven polypropylene fiber matrix, and the amount of coating…
The preparation of polystyrene-coated cobalt oxide nanowires is reported via the colloidal polymerization of polymer-coated ferromagnetic cobalt nanoparticles (PS-CoNPs). Using a combination of dipolar nanoparticle assembly and a solution oxidation of preorganized metallic colloids, interconnected nanoparticles of cob…
Based on density functional theory (DFT) calculations including an on-site Hubbard $U$ term we investigate the effect of substrate-induced strain on the properties of ferrimagnetic Fe$_2$O$_3$-FeTiO$_3$ solid solutions and heterostructures. While the charge compensation mechanism through formation of a mixed \fetw, \f…
We derive a non-empirical, orbital-free density functional for the total energy of interacting electrons in two dimensions. The functional consists of a local formula for the interaction energy, where we follow the lines introduced by Parr for three-dimensional systems [R. G. Parr, J. Phys. Chem. 92, 3060 (1988)], and…
BACKGROUND: Nanocarrier-based antibody targeting is a promising modality in therapeutic and diagnostic oncology. Single-walled carbon nanotubes (SWNTs) exhibit two unique optical properties that can be exploited for these applications, strong Raman signal for cancer cell detection and near-infrared (NIR) absorbance fo…
Expanding on the ideas first presented in Gerhard Ertl's acclaimed Baker Lectures at Cornell University, Reactions at Solid Surfaces comprises an authoritative, self-contained, book-length introduction to surface reactions for both professional chemists and students alike. Outlining our present understanding of the fu…
A new heteroleptic bis(phthalocyaninato) terbium(III) complex 1, bearing a pyrenyl group, exhibits temperature and frequency dependence of ac magnetic susceptibility, typical of single-molecule magnets. The complex was successfully attached to single-walled carbon nanotubes (SWNTs) using pi-pi interactions, yielding a…
The thermal stability and reduction kinetics of graphene oxide were studied by measuring the electrical resistivity of single-layer graphene films at various stages of reduction in high vacuum and by performing temperature programmed desorption (TPD) measurements of multilayer films in ultrahigh vacuum. The graphene o…
A zero-dimensional stationary model for the I-U characteristics of anode-supported solid oxide fuel cells (SOFC) is presented. The different kinds of electrode polarization resistances are separated from experimental impedance data by means of a detailed equivalent circuit model specified for anode-supported cells. Th…
A new category of mechanized nanoparticles, consisting of a hollow mesoporous silica spherical framework controlled by a supramolecular system containing the alpha-cyclodextrin (alpha-CD) ring on a stalk that is tethered to the pore openings on the nanosphere, is synthesized and tested. Construction of the nanovalve r…
Monometallic Ni(II) and Co(II) complexes with large magnetic anisotropy are studied using correlated wave function based ab initio calculations. Based on the effective Hamiltonian theory, we propose a scheme to extract both the parameters of the zero-field splitting (ZFS) tensor and the magnetic anisotropy axes. Contr…
In this study we systematically developed a potential MR T(1) contrast agent based on very small PEGylated iron oxide nanoparticles. We adjusted the size of the crystalline core providing suitable relaxometric properties. In addition, a dense and optimized PEG coating provides high stability under physiological condit…
We demonstrate reconfigurable anisotropic metamaterials at terahertz frequencies where artificial "atoms" reorient within unit cells in response to an external stimulus. This is accomplished by fabricating planar arrays of split ring resonators on bimaterial cantilevers designed to bend out of plane in response to a t…
A thermodynamic analysis of the equilibrium composition of the gaseous and condensed products for the ZnO-C-O 2 -N 2 system was performed. The characteristics of the filtration combustion and mass transfer of volatile products from model stocks with a high content of zinc oxide were studied. The conditions of combusti…
Compounds of the composition M II Th(NO 3 ) 6 ·8H 2 O (M II = Mg, Mn, Co, Ni, Zn) were prepared by precipitation from solution. The structure and thermal decomposition of these compounds were examined by X-ray diffraction and thermal analysis. The previously unknown standard enthalpies of formation of the compounds at…