Towards quantitative accuracy in first-principles transport calculations: The GW method applied to alkane/gold junctions

The calculation of electronic conductance of nano-scale junctions from first principles is a long standing problem in molecular electronics. Here we demonstrate excellent agreement with experiments for the transport properties of the gold/alkanediamine benchmark system when electron-electron interactions are described using the many-body GW approximation. The main difference from standard density functional theory (DFT) calculations is a significant reduction of the contact conductance, G_c, due an improved alignment of the molecular energy levels with the metal Fermi energy. The molecular orbitals involved in the tunneling process comprise states delocalized over the carbon backbone and states localized on the amine end groups. We find that dynamical screening effects renormalize the two types of states in qualitatively different ways when the molecule is inserted in the junction. Consequently, the GW transport results cannot be mimicked by DFT calculations employing a simple scissors operator.Comment: 7 page

The geography of entrepreneurship in the New York metropolitan area

This article was presented at a conference organized by the Federal Reserve Bank of New York in April 2005, "Urban Dynamics in New York City." The goal of the conference was threefold: to examine the historical transformations of the engine-of-growth industries in New York and distill the main determinants of the city's historical dominance as well as the challenges to its continued success; to study the nature and evolution of immigration flows into New York; and to analyze recent trends in a range of socioeconomic outcomes, both for the general population and recent immigrants more specifically.Business enterprises - New York (N.Y.) ; Economic conditions - New York (N.Y.) ; Federal Reserve District, 2nd ; Urban economics

Cybernetic systems of music creation

Simplicity of thought and operation can help to define complex end results, with cybernetic systems being a useful means of defining this within songwriting practices. This study outlines utilization of cybernetic practices by key popular music composers, including David Byrne and Brian Eno, who benefited from an art school education which supported these practices. As postmodern creation became more evident within art colleges, systemized processes of creation, where hierarchies were delineated, supported freedom and experimentation within the creative process. The non-musician was able to express their musical creativity due to the rise of new technologies and the reduction of hierarchies, as exposed from interviews with Eno, his art school tutor Roy Ascott, and experimental composer Gavin Bryars. These elements of art school education that they discussed, helped a new generation of musicians to develop original and dynamic work in the 1970s; the results of this research suggest that these are practices that should be introduced and acknowledged within HPME

Image-charge induced localization of molecular orbitals at metal-molecule interfaces: Self-consistent GW calculations

Quasiparticle (QP) wave functions, also known as Dyson orbitals, extend the concept of single-particle states to interacting electron systems. Here we employ many-body perturbation theory in the GW approximation to calculate the QP wave functions for a semi-empirical model describing a $\pi$-conjugated molecular wire in contact with a metal surface. We find that image charge effects pull the frontier molecular orbitals toward the metal surface while orbitals with higher or lower energy are pushed away. This affects both the size of the energetic image charge shifts and the coupling of the individual orbitals to the metal substrate. Full diagonalization of the QP equation and, to some extent, self-consistency in the GW self-energy, is important to describe the effect which is not captured by standard density functional theory or Hartree-Fock. These results should be important for the understanding and theoretical modeling of electron transport across metal-molecule interfaces.Comment: 7 pages, 6 figure

Influence of biomaterial nanotopography on the adhesive and elastic properties of Staphylococcus aureus cells

Despite the well-known beneficial effects of biomaterial nanopatterning on host tissue integration, the influence of controlled nanoscale topography on bacterial colonisation and infection remains unknown. Therefore, the aim of the present study was to determine the nanoscale effect of surface nanopatterning on biomaterial colonisation by S. aureus, utilising AFM nanomechanics and single-cell force spectroscopy (SCFS). Nanoindentation of S. aureus bound to planar (PL) and nanopatterned (SQ) polycarbonate (PC) surfaces suggested two distinct areas of mechanical properties, consistent with a central bacterial cell surrounded by a capsullar component. Nevertheless, no differences in elastic moduli were found between bacteria bound to PL and SQ, suggesting a minor role of nanopatterning in bacterial cell elasticity. Furthermore, SCFS demonstrated increased adhesion forces and work between S. aureus and SQ surfaces at 0 s and 1 s contact times. Although WLC modelling showed similarities in contour lengths for attachment to both surfaces, Poisson analysis suggests increased short-range forces for the S. aureus–SQ interactions. In the case of S. aureus–PL, long-range forces were found to not only be dominant but also repulsive in nature, which may help explain the reduced adhesion forces observed during AFM probing. In conclusion, although surface nanopatterning does not significantly influence the elasticity of attached bacterial cells, it was found to promote the early-adhesion of S. aureus cells to the biomaterial surface

A comparison and evaluation of satellite derived positions of tracking stations

A comparison is presented of sets of satellite tracking station coordinate values published in the past few years by a number of investigators, i.e. Goddard Space Flight Center, Smithsonian Astrophysical Observatory, Ohio State University, The Naval Weapons Laboratory, Air Force Cambridge Research Laboratories, and Wallops Island. The comparisons have been made in terms of latitude, longitude and height. The results of the various solutions have been compared directly and also with external standards such as local survey data and gravimetrically derived geoid heights. After taking into account systematic rotations, latitude and longitude agreement on a global basis is generally 15 meters or better, on the North American Datum agreement is generally better than 10 meters. Allowing for scale differences (of the order of 2 ppm) radial agreement is generally of the order of 10 meters

Observation of magnetic circular dichroism in Fe L_{2,3} x-ray-fluorescence spectra

We report experiments demonstrating circular dichroism in the x-ray-fluorescence spectra of magnetic systems, as predicted by a recent theory. The data, on the L_{2,3} edges of ferromagnetic iron, are compared with fully relativistic local spin density functional calculations, and the relationship between the dichroic spectra and the spin-resolved local density of occupied states is discussed

Single channel properties of a volume sensitive anion channel: Lessons from noise analysis

Single channel properties of a volume sensitive anion channel: Lessons from noise analysis. Swelling activated anion channels have recently been recognized to play an important role in not only volume regulatory electrolyte movement, but also in organic osmolyte transport. A swelling-activated, outwardly rectifying anion channel termed VSOAC (volume-sensitive organic osmolyte/anion channel) is a major pathway for swelling-induced loss of organic osmolytes and organic anions from mammalian cells. VSOAC has been described in numerous cell types. Until recently, however, the unitary conductance and gating kinetics of VSOAC were uncertain. Stationary noise analysis and single channel measurements have produced estimates for the unitary conductance of swelling-activated, outwardly rectifying anion channels that vary by > 15-fold. This review describes our current understanding of the single channel properties of VSOAC