Direct Minimization Generating Electronic States with Proper Occupation Numbers

We carry out the direct minimization of the energy functional proposed by Mauri, Galli and Car to derive the correct self-consistent ground state with fractional occupation numbers for a system degenerating at the Fermi level. As a consequence, this approach enables us to determine the electronic structure of metallic systems to a high degree of accuracy without the aid of level broadening of the Fermi-distribution function. The efficiency of the method is illustrated by calculating the ground-state energy of C$_2$ and Si$_2$ molecules and the W(110) surface to which a tungsten adatom is adsorbed.Comment: 4 pages, 4 figure

Use of SMS texts for facilitating access to online alcohol interventions: a feasibility study

A41 Use of SMS texts for facilitating access to online alcohol interventions: a feasibility study In: Addiction Science & Clinical Practice 2017, 12(Suppl 1): A4

Isolation of a non-phage-like lytic virus infecting \u3cem\u3eAureococcus anophagefferens\u3c/em\u3e

We have been working to characterize viruses that infect the HAB-forming pelagophyte Aureococcus anophagefferens Hargraves et Sieburth. Field samples were collected during brown-tide events in 2002 and tested for the presence of lytic agents. Here, we describe a recently isolated, lytic virus-like particle (VLP) that is morphologically similar to particles observed in thin sections of infected A. anophagefferens cells from natural samples. TEM and SEM have revealed VLPs consistent with the morphological characteristics of previously described Phycodnaviridae. Large icosahedral particles (∼140 nm) of similar shape and morphology dominate cell lysates and are accompanied by smaller phage-like particles and heterotrophic prokaryotes that appear to be incurable from our cultures. To determine which of these particles interacts with the Aureococcus cells, we preserved cultures during the early stage of infection so that SEM could be used to visualize those particles that attach to the surface of naïve cultures. SEM revealed that 63% of the large icosahedral-shaped particles attached to A. anophagefferens cells after only 30 min of exposure, while no significant frequency of attachment to the alga was observed for the phage-like particles. The results of these observations are in contrast to previous studies, where phage-like particles were reported to infect cells. When considered in conjunction with field observations, the results suggest that this newly isolated virus represents the dominant virus-morphotype associated with bloom collapse and termination

PH-responsive aggregates from double hydrophilic block copolymers carrying zwitterionic groups. Encapsulation of antiparasitic compounds for the treatment of leishmaniasis

A series of well-defined poly [(ethylene oxide)-b-2-(dimethylamino)ethyl methacrylate] (PEO-b-PDMAEMA) diblock copolymers were synthesized by atom transfer radical polymerization (ATRP) techniques. Post-polymerization reactions were performed to transform a portion of the tertiary amine groups of the PDMAEMA into phosphorozwitterions. The aggregation behavior of the prepared zwitterionic block copolymers was investigated by static and dynamic light scattering techniques at 25 and 37 °C, in weakly basic and acidic aqueous solutions. Antiparasitic drugs used for the treatment of Leishmania were incorporated into the copolymer aggregates. The effect of the solution pH, the zwitterion content, temperature, and the quantity of the incorporated drug on the aggregation behavior of the copolymers was tested. © 2007 American Chemical Society