Conformation dependence of charge transfer and level alignment in nitrobenzene junctions with pyridyl anchor groups

The alignment of molecular levels with the Fermi energy in single molecule junctions is a crucial factor in determining their conductance or the observability of quantum interference effects. In the present study which is based on density functional theory calculations, we explore the zero-bias charge transfer and level alignment for nitro-bipyridyl-phenyl adsorbed between two gold surfaces which we find to vary significantly with the molecular conformation. The net charge transfer is the result of two opposing effects, namely Pauli repulsion at the interface between the molecule and the leads, and the electron accepting nature of the NO$_2$ group, where only the latter which we analyze in terms of the electronegativity of the isolated molecules depends on the two intra-molecular torsion angles. We provide evidence that the conformation dependence of the alignment of molecular levels and peaks in the transmission function can indeed be understood in terms of charge transfer for this system, and that other properties such as molecular dipoles do not play a significant role. Our study is relevant for device design in molecular electronics where nitrobenzene appears as a component in proposals for rectification, quantum interference or chemical gating.Comment: 10 pages, 6 figure

The shape of the Δ\Delta baryon in a covariant spectator quark model

Using a covariant spectator quark model that describes the recent lattice QCD data for the $\Delta$ electromagnetic form factors and all available experimental data on $\gamma N \to \Delta$ transitions, we analyze the charge and magnetic dipole distributions of the $\Delta$ baryon and discuss its shape. We conclude that the quadrupole moment of the $\Delta$ is a good indicator of the deformation and that the $\Delta^+$ charge distribution has an oblate shape. We also calculate transverse moments and find that they do not lead to unambiguous conclusions about the underlying shape.Comment: Extended introduction, references added, other small modifications. To appear in Phys. Rev. D. 14 pages, 8 figure

Simultaneous reconstruction of evolutionary history and epidemiological dynamics from viral sequences with the birth-death SIR model

The evolution of RNA viruses such as HIV, Hepatitis C and Influenza virus occurs so rapidly that the viruses' genomes contain information on past ecological dynamics. Hence, we develop a phylodynamic method that enables the joint estimation of epidemiological parameters and phylogenetic history. Based on a compartmental susceptible-infected-removed (SIR) model, this method provides separate information on incidence and prevalence of infections. Detailed information on the interaction of host population dynamics and evolutionary history can inform decisions on how to contain or entirely avoid disease outbreaks. We apply our Birth-Death SIR method (BDSIR) to two viral data sets. First, five human immunodeficiency virus type 1 clusters sampled in the United Kingdom between 1999 and 2003 are analyzed. The estimated basic reproduction ratios range from 1.9 to 3.2 among the clusters. All clusters show a decline in the growth rate of the local epidemic in the middle or end of the 90's. The analysis of a hepatitis C virus (HCV) genotype 2c data set shows that the local epidemic in the C\'ordoban city Cruz del Eje originated around 1906 (median), coinciding with an immigration wave from Europe to central Argentina that dates from 1880--1920. The estimated time of epidemic peak is around 1970.Comment: Journal link: http://rsif.royalsocietypublishing.org/content/11/94/20131106.ful

Microwave Heating of Water, Ice and Saline Solution: Molecular Dynamics Study

In order to study the heating process of water by the microwaves of 2.5-20GHz frequencies, we have performed molecular dynamics simulations by adopting a non-polarized water model that have fixed point charges on rigid-body molecules. All runs are started from the equilibrated states derived from the I$_{c}$ ice with given density and temperature. In the presence of microwaves, the molecules of liquid water exhibit rotational motion whose average phase is delayed from the microwave electric field. Microwave energy is transferred to the kinetic and inter-molecular energies of water, where one third of the absorbed microwave energy is stored as the latter energy. The water in ice phase is scarcely heated by microwaves because of the tight hydrogen-bonded network of water molecules. Addition of small amount of salt to pure water substantially increases the heating rate because of the weakening by defects in the water network due to sloshing large-size negative ions.Comment: 21 pages, 13 figure

Meson-Meson Interactions and Resonances in the 't Hooft Model

We studied meson-meson interactions using the 't Hooft model, which represents QCD in 1+1 dimensions and assumes a large number of colors ($N_c$). The dominant interactions in this large $N_c$ limit are generated by quark exchange. Our results show that QCD in 1+1 dimensions allows the realization of a constituent-type quark model for the mesons, and generates a scalar ``$\sigma$''-like meson-meson resonance, whose effective coupling and mass are determined by the underlying QCD dynamics. These results suggest an interpretation of the lightest scalar mesons as $q\bar{q} q \bar{q}$ systems.Comment: 19 pages, 8 figures, accepted for publication in PR

Plasma N-Terminal Pro-Brain Natriuretic Peptide as Prognostic Marker in Fatal Cardial Decompensation with Sunitinib Malate Therapy

A 74-year-old man with metastatic renal cell carcinoma and a history of cardiac failure was treated with sunitinib malate. MUGA echocardiography could not detect a relevant change in the ejection fraction although the clinical situation of the patient worsened dramatically. The only parameter to hint at the deteriorated cardiac function was plasma N-terminal pro-brain natriuretic peptide (BNP). Finally, the patient died after only one cycle of sunitinib treatment. We propose to prospectively include BNP for the early detection of cardiovascular decompensation in high-risk patients. Future studies concerning the relevance of BNP in drug-related cardiotoxicity are urgently needed. Copyright (C) 2010 S. Karger AG, Base

Data Protection: International Trends and the Austrian Example

Ensuring personal privacy in today's computerized-information society seems to be a common goal among the member states of the OECD. In this paper an attempt is made to summarize the discussions at the political and law-making level, both nationally and internationally within the framework of the OECD member countries. From the concrete outcome of these discussions, i.e., the data protection acts adopted and yet in force, the Austrian situation has been chosen as example

Quantum interference effects in electron transport through nitrobenzene with pyridil anchor groups

We present density functional theory (DFT) based non-equilibrium Green's function (NEGF) calculations for the conductance through a nitrobenzene molecule, which is anchored by pyridil-groups to Au electrodes. This work is building up on earlier theoretical studies where quantum interference effects (QIE) have been identified both in qualitative tight binding and in DFT descriptions for the same molecule with different chemical connections to the leads. The novelty in the current contribution is two-fold: i) The pyridil-anchors guarantee for the conductance to be determined by rather narrow peaks situated closely to the Fermi energy which is relevant because it might maximize the impact of quantum interferences on the I/V behaviour. In a scan of eight different junction setups, where the connection sites of aromatic rings, their torsion angle with respect to each other and the surface structure have been varied, QIE was found to dominate the conductance for only one planar geometry. For finite torsion angles between aromatic rings the effect moves to higher energies and would therefore only be accessible for experimental observation in a gated junction. ii) A detailed comparison between simple topological models and DFT results for the investigated systems aims at assessing the usefulness of such models as analysis tools for a better understanding of the physics of QIE and its structure dependence

Metastable States in High Order Short-Range Spin Glasses

The mean number of metastable states in higher order short-range spin glasses is estimated analytically using a variational method introduced by Tanaka and Edwards for very large coordination numbers. For lattices with small connectivities, numerical simulations do not show any significant dependence on the relative positions of the interacting spins on the lattice, indicating thus that these systems can be described by a few macroscopic parameters. As an extremely anisotropic model we consider the low autocorrelated binary spin model and we show through numerical simulations that its landscape has an exceptionally large number of local optima