Materials Literature
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This is the first paper in a series of four dealing with the adsorption site, electronic structure, and chemistry of small Au clusters, Au(n) (n=1-7), supported on stoichiometric, partially reduced, or partially hydroxylated rutile TiO(2)(110) surfaces. Analysis of the electronic structure reveals that the main contri…
The solubilities of α-, β-, and γ-glycine in aqueous solutions containing methanol, ethanol, 2-propanol, or acetone were measured at 310 K. The solubility of all the polymorphs dropped rapidly as a function of the concentration of antisolvent. The solubility of the glycine polymorphs in water−antisolvent mixtures was,…
Polymer micelles with two different core-forming blocks, poly(d,l -lactide) (PLA) and poly(epsilon-caprolactone) (PCL), but the same coronal material, poly(ethylene glycol) (PEG), were investigated in this study as nanoscopic drug carriers. The release of two different drugs, doxorubicin (DOX) and beta-lapachone (beta…
A novel type of composite thin film consisting of gold nanoparticles (AuNPs) and polymide (PI) was fabricated through layer-by-layer (LBL) assembly. To fabricate such films, bare AuNPs and a poly (amic acid) bearing pendant amine groups, namely, amino poly (amic acid) or APAA, were synthesized and assembled in an LBL…
YMnO(3) is a multiferroic material in which ferroelectric and antiferromagnetic ordering can coexist. We have studied a YMnO(3) bulk crystal in detail by Raman scattering in a wide temperature range of 15-1200 K, with comparison to a previous experiment at room temperature and a theoretical prediction for Raman-active…
The photophysics of linear CdSe−CdTe nanorod heterostructures are reported. Charge-transfer emission and absorption bands are identified. Analysis of these bands reveals the factors governing photoinduced electron transfer from CdTe to CdSe, and it is thereby shown how quantum confinement effects decide the thermodyna…
Vanadium dioxide VO(2) and its metal-insulator transition at T = 340 K continue to receive considerable interest. The question whether the physics of the insulating low-temperature phase is dominated by the Mott or the Peierls scenario, i.e. by correlation or band effects, is still under debate. A recent cluster dynam…
Molecular-dynamics simulation is used to explore the influence of thermal and mechanical history of typical glassy polymers on their deformation. Polymer stress-strain and energy-strain developments have been followed for different deformation velocities, also in closed extension-recompression loops. The latter simula…
Macromolecular Gd(III) chelates are superior magnetic resonance imaging (MRI) contrast agents for blood pool and tumor imaging. However, their clinical development is limited by the safety concerns related to the slow excretion and long-term gadolinium tissue accumulation. A generation 6 PAMAM Gd(III) chelate conjugat…
We have carried out electronic structure and transport calculations for magnetic tunnel junctions (MTJ) composed of MgO and a half-metallic full Heusler alloy Co(2)MnSi on the basis of the density functional theory and the Landauer formula. We find that the density of states of Co atoms at the Co(2)MnSi/MgO(001) inter…
Methyl-coenzyme M reductase (MCR) catalyzes the methane-forming step in methanogenic archaea. Isoenzyme I from Methanothermobacter marburgensiswas shown to contain a thioxo peptide bond and four methylated amino acids in the active site region. We report here that MCRs from all methanogens investigated contain the thi…
Nanotechnology will become one of the most powerful forces for innovation in the food packaging industry. One such innovation is biobased nanocomposite technology, which holds the key to future advances in flexible packaging. Biobased nanocomposites are produced from incorporation of nanoclay into biopolymers (or Edib…
The spectroscopic dielectric functions of highly oriented pyrolytic graphite (HOPG) are determined at nine different wavelengths from $405\phantom{\rule{0.3em}{0ex}}\text{to}\phantom{\rule{0.3em}{0ex}}750\phantom{\rule{0.3em}{0ex}}\mathrm{nm}$ $(3.06--1.65\phantom{\rule{0.3em}{0ex}}\mathrm{eV})$. This determination is…
We have grown BiFeO(3) bulk single crystals by a flux method and characterized the phonon spectra in detail by Raman scattering in the temperature range 4-1100 K. All the 13 Raman-active phonon modes predicted by group theory, 4A(1)+9E, were observed at low temperature and successfully assigned by a polarized Raman me…
We generalize the formalism of dynamical density functional theory for translational Brownian dynamics toward that of anisotropic colloidal particles which perform both translational and rotational Brownian motion. Using a mean-field approximation for the density functional and a Gaussian-segment model for the rod int…
I consider the Hubbard model of graphene in an external magnetic field and in the Hartree-Fock approximation. In the continuum limit, the ground-state energy at half filling becomes nearly symmetric under rotations of the three-component vector $\stackrel{P\vec}{\ensuremath{\Delta}}=({N}_{1},{N}_{2},m)$, with the firs…
We identified an insect neuropeptide, namely, allatostatin 1 from Drosophila melanogaster, that transfects living NIH 3T3 and A431 human epidermoid carcinoma cells and transports quantum dots (QDs) inside the cytoplasm and even the nucleus of the cells. QD-conjugated biomolecules are valuable resources for visualizing…
A convenient chemical conversion method that allows the direct preparation of nanocrystalline ZnE (E = O, S, Se) semiconductor spheres and hollow spheres as well as their core/shell structures is reported. By using monodisperse ZnO nanospheres as a starting reactant and in situ template, ZnS, ZnSe solid and hollow nan…
We report the reduction of threshold voltage, V th , of twisted nematic liquid crystal devices by doping the nanoparticles of MgO and SiO 2 . The results are well explained by inserting the experimentally determined values of elastic constants and dielectric anisotropy in the formula V th = π√ K eff / ε 0 Δ ε , where…
In this work we compare and characterize the behavior of Langevin and dissipative particle dynamics (DPD) thermostats in a broad range of nonequilibrium simulations of polymeric systems. Polymer brushes in relative sliding motion, polymeric liquids in Poiseuille and Couette flows, and brush-melt interfaces are used as…