Ab initio electronic structure calculations of solid, solution-processed metallotetrabenzoporphyrins

An ab initio study of the electronic structures of solid metallotetrabenzoporphyrins (MTBPs) utilized in organic transistors and photovoltaics is presented. Bandstructures, densities of states, and orbitals are calculated for H2, Cu, Ni, and Zn core substitutions of the unit cell of solid TBP, as deposited via soluble precursors that are thermally annealed to produce polycrystalline, semiconducting thin-films. While the unit cells of the studied MTBPs are nearly isomorphous, substitution of the core atoms alters the structure of the bands around the energy bandgap and the composition of the densities of states. Cu and Ni core substitutions introduce nearly-dispersionless energy bands near the valence and conduction band edges, respectively, that form acceptor or deep generation/recombination states.Comment: 7 pages, 3 figures, 4 table

Gamma Ray Burst Host Galaxies Have `Normal' Luminosities

The galactic environment of Gamma Ray Bursts can provide good evidence about the nature of the progenitor system, with two old arguments implying that the burst host galaxies are significantly subluminous. New data and new analysis have now reversed this picture: (A) Even though the first two known host galaxies are indeed greatly subluminous, the next eight hosts have absolute magnitudes typical for a population of field galaxies. A detailed analysis of the 16 known hosts (ten with red shifts) shows them to be consistent with a Schechter luminosity function with $R^{*} = -21.8 \pm 1.0$ as expected for normal galaxies. (B) Bright bursts from the Interplanetary Network are typically 18 times brighter than the faint bursts with red shifts, however the bright bursts do not have galaxies inside their error boxes to limits deeper than expected based on the luminosities for the two samples being identical. A new solution to this dilemma is that a broad burst luminosity function along with a burst number density varying as the star formation rate will require the average luminosity of the bright sample ($>$$6 \times 10^{58} ph \cdot s^{-1}$ or $>$$1.7 \times 10^{52} \cdot erg \cdot s^{-1}$) to be much greater than the average luminosity of the faint sample ($\sim 10^{58} ph \cdot s^{-1}$ or $\sim 3 \times 10^{51} erg \cdot s^{-1}$). This places the bright bursts at distances for which host galaxies with a normal luminosity will not violate the observed limits. In conclusion, all current evidence points to GRB host galaxies being normal in luminosity.Comment: 18 pages, 3 figures, Submitted to ApJLet

Ground-State Properties of a Rotating Bose-Einstein Condensate with Attractive Interaction

The ground state of a rotating Bose-Einstein condensate with attractive interaction in a quasi-one-dimensional torus is studied in terms of the ratio $\gamma$ of the mean-field interaction energy per particle to the single-particle energy-level spacing. The plateaus of quantized circulation are found to appear if and only if $\gamma<1$ with the lengths of the plateaus reduced due to hybridization of the condensate over different angular-momentum states.Comment: 4 pages, 2 figures, Accepted for publication in Physical Reveiw Letter

Remodelling of the natural product fumagillol employing a reaction discovery approach

In the search for new biologically active molecules, diversity-oriented synthetic strategies break through the limitation of traditional library synthesis by sampling new chemical space. Many natural products can be regarded as intriguing starting points for diversity-oriented synthesis, wherein stereochemically rich core structures may be reorganized into chemotypes that are distinctly different from the parent structure. Ideally, to be suited to library applications, such transformations should be general and involve few steps. With this objective in mind, the highly oxygenated natural product fumagillol has been successfully remodelled in several ways using a reaction-discovery-based approach. In reactions with amines, excellent regiocontrol in a bis-epoxide opening/cyclization sequence can be obtained by size-dependent interaction of an appropriate catalyst with the parent molecule, forming either perhydroisoindole or perhydroisoquinoline products. Perhydroisoindoles can be further remodelled by cascade processes to afford either morpholinone or bridged 4,1-benzoxazepine-containing structures.P50 GM067041 - NIGMS NIH HHS; P50 GM067041-07 - NIGMS NIH HHS; P50 GM067041-08 - NIGMS NIH HHS; P50 GM067041-09 - NIGMS NIH HH

Complexity of Bradley-Manna-Sipma Lexicographic Ranking Functions

In this paper we turn the spotlight on a class of lexicographic ranking functions introduced by Bradley, Manna and Sipma in a seminal CAV 2005 paper, and establish for the first time the complexity of some problems involving the inference of such functions for linear-constraint loops (without precondition). We show that finding such a function, if one exists, can be done in polynomial time in a way which is sound and complete when the variables range over the rationals (or reals). We show that when variables range over the integers, the problem is harder -- deciding the existence of a ranking function is coNP-complete. Next, we study the problem of minimizing the number of components in the ranking function (a.k.a. the dimension). This number is interesting in contexts like computing iteration bounds and loop parallelization. Surprisingly, and unlike the situation for some other classes of lexicographic ranking functions, we find that even deciding whether a two-component ranking function exists is harder than the unrestricted problem: NP-complete over the rationals and $\Sigma^P_2$-complete over the integers.Comment: Technical report for a corresponding CAV'15 pape

Biocompatible Mesoporous Hollow Carbon Nanocapsules for High Performance Supercapacitors.

A facile and general method for the controllable synthesis of N-doped hollow mesoporous carbon nanocapsules (NHCNCs) with four different geometries has been developed. The spheres (NHCNC-1), low-concaves (NHCNC-2), semi-concaves (NHCNC-3) and wrinkles (NHCNC-4) shaped samples were prepared and systematically investigated to understand the structural effects of hollow particles on their supercapacitor performances. Compared with the other three different shaped samples (NHCNC-1, NHCNC-2, and NHCNC-4), the as-synthesized semi-concave structured NHCNC-3 demonstrated excellent performance with high gravimetric capacitance of 326 F g-1 (419 F cm-3) and ultra-stable cycling stability (96.6% after 5000 cycles). The outstanding performances achieved are attributed to the unique semi-concave structure, high specific surface area (1400 m2 g-1), hierarchical porosity, high packing density (1.41 g cm-3) and high nitrogen (N) content (up to 3.73%) of the new materials. These carbon nanocapsules with tailorable structures and properties enable them as outstanding carriers and platforms for various emerging applications, such as nanoscale chemical reactors, catalysis, batteries, solar energy harvest, gas storage and so on. In addition, these novel carbons have negligible cytotoxicity and high biocompatibility for human cells, promising a wide range of bio applications, such as biomaterials, drug delivery, biomedicine, biotherapy and bioelectronic devices

Spin domain formation in spinor Bose-Einstein condensation

The spatial structure of the spinor Bose-Einstein condensates with the spin degrees of freedom is analyzed based on the generalized Gross-Pitaevskii equation (GP) in the light of the present spin domain experiment on m_F=\pm 1, and 0 of the hyperfine state F=1 of ^{23}Na atom gases. The GP solutions in three- and one-spatial dimensional cases reproduce the observed spin domain structures, revealing the length scale associated with the existence of the weak interaction of the spin-spin channel, other than the ordinary coherence length related to the density-density channel. The obtained domain structure in GP is compared with the result in Thomas-Fermi approximation. The former solution is found to better describe the observed features than the latter.Comment: 9 pages, 14 figure

Dynamic and Energetic Stabilization of Persistent Currents in Bose-Einstein Condensates

We study conditions under which vortices in a highly oblate harmonically trapped Bose-Einstein condensate (BEC) can be stabilized due to pinning by a blue-detuned Gaussian laser beam, with particular emphasis on the potentially destabilizing effects of laser beam positioning within the BEC. Our approach involves theoretical and numerical exploration of dynamically and energetically stable pinning of vortices with winding number up to $S=6$, in correspondence with experimental observations. Stable pinning is quantified theoretically via Bogoliubov-de Gennes excitation spectrum computations and confirmed via direct numerical simulations for a range of conditions similar to those of experimental observations. The theoretical and numerical results indicate that the pinned winding number, or equivalently the winding number of the superfluid current about the laser beam, decays as a laser beam of fixed intensity moves away from the BEC center. Our theoretical analysis helps explain previous experimental observations, and helps define limits of stable vortex pinning for future experiments involving vortex manipulation by laser beams.Comment: 8 pages 5 figure

Nanotube field of C60 molecules in carbon nanotubes: atomistic versus continuous tube approach

We calculate the van der Waals energy of a C60 molecule when it is encapsulated in a single-walled carbon nanotube with discrete atomistic structure. orientational degrees of freedom and longitudinal displacements of the molecule are taken into account, and several achiral and chiral carbon nanotubes are considered. A comparison with earlier work where the tube was approximated by a continuous cylindrical distribution of carbon atoms is made. We find that such an approximation is valid for high and intermediate tube radii; for low tube radii, minor chirality effects come into play. Three molecular orientational regimes are found when varying the nanotube radius.Comment: 14 pages, 9 figures, accepted for publication in Phys. Rev.