Materials Literature
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We used spatially-resolved NEXAFS (near-edge x-ray absorption fine structure) spectroscopy coupled with microscopy to characterize the electronic, structural and chemical properties of bipolar resistive switching devices. Metal/TiO2/metal devices were electroformed with both bias polarities and then physically opened…
We report on the fabrication of core cross-linked (CCL) micelles possessing thermoresponsive and degradable cores and biocompatible coronas cofunctionalized with carbohydrate and biotin moieties. Well-defined poly(2-aminoethylmethacrylamide) (PAEMA) homopolymer was first synthesized in a controlled fashion via the rev…
New terphenyl-based reversible receptors 1-4 with pyrene and quinoline as the fluorophores have been designed, synthesized, and examined for their cation recognition abilities toward various cations (Sm(3+), Nd(3+), Pb(2+), Hg(2+), Ba(2+), Cd(2+), Ag(+), Zn(2+), Cu(2+), Ni(2+), Co(2+), Fe(2+), Fe(3+), K(+), Mg(2+), Na…
Local structure resolved: The debated nature of Brønsted acid sites on amorphous silica–alumina is investigated by DFT calculations. Bridging Si(OH)Al and pseudo-bridging silanols, in through-space interaction with AlIV or SiIV, are deprotonated by nitrogenated probe molecules, simultaneously forming pentacoordinate…
The fabrication of organic thin films with controlled chemical structure in the vertical direction (parallel to surface normal) is important for many practical and technological applications in organic electronics, chemical-resistant films, and biocompatible materials, among others. In order to achieve composition con…
Detailed photophysical studies of the emitting triplet state of the highly phosphorescent compound Pt(dpyb)Cl based on high-resolution optical spectroscopy at cryogenic temperatures are presented {dpyb = N--C(2)--N-coordinated 1,3-di(pyridylbenzene)}. The results reveal a total zero-field splitting of the emitting tri…
We report on a combined atomistic molecular dynamics simulation and implicit solvent analysis of a generic hydrophobic pocket-ligand (host-guest) system. The approaching ligand induces complex wetting-dewetting transitions in the weakly solvated pocket. The transitions lead to bimodal solvent fluctuations which govern…
We have synthesized five new metal-organic coordination polymers incorporating the bent ligand H(2)hfipbb [4,4'-(hexafluoroisopropylidene)bis(benzoic acid)] with different transition metal ions and co-ligands via solvothermal reactions to give [Zn(2)(hfipbb)(2)(py)(2)] x DMF (1), [Zn(2)(hfipbb)(2)(4,4'-bipy)(H(2)O)] (…
Cyanuric acid (CA) and melamine (M) functionalized lipids can form membranes that exhibit robust hydrogen-bond driven surface recognition in water, facilitated by multivalent surface clustering of recognition groups and variable hydration at the lipid-water interface. Here we describe a minimal lipid recognition clust…
Modeling job: Protonation of a closed seven-coordinate side-on heme peroxide can switch its spin state from high- to low-spin and convert the η2 binding fashion into a monodentate configuration to afford the corresponding hydroperoxide (see scheme). The end-on low-spin ferric hydroperoxo–heme species bear a covalently…
BACKGROUND: Alanine scanning mutagenesis is a powerful experimental methodology for investigating the structural and energetic characteristics of protein complexes. Individual amino-acids are systematically mutated to alanine and changes in free energy of binding (DeltaDeltaG) measured. Several experiments have shown…
Catalytic CO(2) hydrogenation to methanol has received considerable attention as an effective way to utilize CO(2). In this paper, density functional theory was employed to investigate the methanol synthesis from CO(2) and H(2) on a Mo(6)S(8) cluster. The Mo(6)S(8) cluster is the structural building block of the Chevr…
The self-assembly behavior of poly(gamma-benzyl-L-glutamate)-graft-poly(ethylene glycol) rod-coil graft copolymers in aqueous solution was investigated. With tetrahydrofuran (THF) as initial solvent, vesicles were observed for the graft copolymers with lower degree of grafting. When the degree of grafting increases, t…
In the recently identified cholesterol catabolic pathway of Mycobacterium tuberculosis, 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase (HsaD) is proposed to catalyze the hydrolysis of a carbon-carbon bond in 4,5-9,10-diseco-3-hydroxy-5,9,17-tri-oxoandrosta-1(10),2-diene-4-oic acid (DSHA), the cholesterol meta-cle…
Macrocyclic urea/amide hybrids are introduced as functional, anion-selective membrane transporters in lipid bilayer membranes. Six derivatives with varying side chains (aliphatic and aromatic) and conformations (parallel and antiparallel carbonyl dipoles) are investigated by fluorescence methods, among which the more…
Iron oxide nanoparticles (IONPs), with a diameter of 8 nm, have been coated with two different polymers, i.e. poly(oligoethylene glycol) methyl ether acrylate (P(OEG-A)) and poly(dimethylaminoethyl acrylate) (P(DMAEA)). The polymers were attached to the nanoparticle surface using two different strategies, with the aim…
For the first time, we have produced the stable compound Sc(4)C(2)@C(80)-I(h) and characterized it as a metal carbide endofullerene by FTIR and Raman spectroscopies in combination with DFT calculations. Furthermore, DFT calculations have demonstrated that this molecule has a Russian-doll-type structure, C(2)@Sc(4)@C(8…
We calculate numerically the sizes $S$ of jumps (avalanches) between successively pinned configurations of an elastic line $(d=1)$ or interface $(d=2)$, pulled by a spring of (small) strength ${m}^{2}$ in a random-field landscape. We obtain strong evidence that the size distribution, away from the small-scale cutoff,…
Uranyl peroxide polyhedra are known to self-assemble into complex closed clusters with fullerene and other topologies containing as many as 60 polyhedra. Here clusters containing 20 uranyl pentagonal triperoxides have been isolated and characterized that assume the smallest possible fullerene topology consisting only…
Platelet derived growth factors have been shown to stimulate cell proliferation efficiently in vivo(1,2) and in vitro. This effect has been reported for mesenchymal stromal cells (MSCs), fibroblasts and endothelial colony-forming cells with platelets activated by thrombin(3-5) or lysed by freeze/thaw cycles(6-14) befo…