Ab-initio study of the thermopower of biphenyl-based single-molecule junctions

Employing ab-initio electronic structure calculations combined with the non-equilibrium Green's function technique, we study the dependence of the thermopower Q on the conformation in biphenyl-based single-molecule junctions. For the series of experimentally available biphenyl molecules, alkyl side chains allow us to gradually adjust the torsion angle \phi\ between the two phenyl rings from 0 to 90{\deg} and to control in this way the degree of \pi-electron conjugation. Studying different anchoring groups and binding positions, our theory predicts that the absolute values of the thermopower decrease slightly towards larger torsion angles, following an a+b*cos^{2}\phi\ dependence. The anchoring group determines the sign of Q and a,b, simultaneously. Sulfur and amine groups give rise to Q,a,b>0, while for cyano Q,a,b<0. The different binding positions can lead to substantial variations of the thermopower mostly due to changes in the alignment of the frontier molecular orbital levels and the Fermi energy. We explain our ab-initio results in terms of a \pi-orbital tight-binding model and a minimal two-level model, which describes the pair of hybridizing frontier orbital states on the two phenyl rings. The variations of the thermopower with \phi\ seem to be within experimental resolution.Comment: 8 pages, 4 figues, 3 table

In vitro recombination cloning of entire cDNA libraries in Arabidopsis thaliana and its application to the yeast two-hybrid system

In the postgenomic era many experiments rely on the availability of transcript sequence for cloning. As these clones usually originate from cDNA libraries, the quality of these libraries is crucial. If a good library is generated it is desirable to use a versatile cloning system suitable for many different kinds of applications. The cloning systems based on in vitro recombination proves fitting for this task. However, the use of this method for shuttling entire cDNA libraries between different vectors has not yet been studied in great detail. Here we describe the construction of four cDNA libraries from different tissues of Arabidopsis thaliana, the shuttling of the libraries into expression vectors, and evaluation of this method as well as its suitability for downstream applications. Libraries were constructed from seedlings, hormone treated seedlings, flowers, developing seeds and primary leaves in the ldquoentry vectorrdquo of the Gatewaytrade cloning system. After initial characterization of the libraries, they were shuttled into an expression vector (a yeast two-hybrid prey vector). To monitor for a size bias generally assumed to be inherent to in vitro recombination methods, the libraries were characterized before and after the transfer into the expression vector. However no significant difference could be detected. The functionality of the in vitro recombination system for the shuttling of entire libraries was then further tested by protein-protein interaction screens. The results of the library characterization and of the yeast two-hybrid screens and their implications for large-scale proteomic approaches are discussed

Understanding the Electronic Transport Through Single Noble Gas Atoms

We present a theoretical study of the conductance of atomic junctions comprising single noble gas atoms (He, Ne, Ar, Kr, and Xe) coupled to gold electrodes. The aim is to elucidate how the presence of noble gas atoms affects the electronic transport through metallic atomic-size contacts. Our analysis, based on density functional theory and including van der Waals interactions, shows that for the lightest elements (He and Ne) no significant current flows through the noble gas atoms and their effect is to reduce the conductance of the junctions by screening the interaction between the gold electrodes. This explains the observations reported in metallic atomic-size contacts with adsorbed He atoms. Conversely, the heaviest atoms (Kr and Xe) increase the conductance due to the additional current path provided by their valence p states.Comment: 3 figure

Clinical Data Reuse or Secondary Use: Current Status and Potential Future Progress

Objective: To perform a review of recent research in clinical data reuse or secondary use, and envision future advances in this field. Methods: The review is based on a large literature search in MEDLINE (through PubMed), conference proceedings, and the ACM Digital Library, focusing only on research published between 2005 and early 2016. Each selected publication was reviewed by the authors, and a structured analysis and summarization of its content was developed. Results: The initial search produced 359 publications, reduced after a manual examination of abstracts and full publications. The following aspects of clinical data reuse are discussed: motivations and challenges, privacy and ethical concerns, data integration and interoperability, data models and terminologies, unstructured data reuse, structured data mining, clinical practice and research integration, and examples of clinical data reuse (quality measurement and learning healthcare systems). Conclusion: Reuse of clinical data is a fast-growing field recognized as essential to realize the potentials for high quality healthcare, improved healthcare management, reduced healthcare costs, population health management, and effective clinical research

Identification of the current path for a conductive molecular wire on a tripodal platform

We present the chemical synthesis as well as charge transport measurements and calculations for a new tripodal platform based on a rigid 9,9′-spirobifluorene equipped with a phenylene-ethynylene wire. The transport experiments are performed with the help of the low-temperature mechanically controlled break junction technique with gold electrodes. By combining experimental and theoretical investigations of elastic and inelastic charge transport, we show that the current proceeds through the designated molecular wire and identify a binding geometry that is compatible with the experimental observations. The conductive molecular wire on the platform features a well-defined and relatively high conductance of the order of 10 −3 G 0 despite the length of the current path of more than 1.7 nm, demonstrating that this platform is suitable to incorporate functional units like molecular switches or sensors

Team-level programming of drone sensor networks

Autonomous drones are a powerful new breed of mobile sensing platform that can greatly extend the capabilities of traditional sensing systems. Unfortunately, it is still non-trivial to coordinate multiple drones to perform a task collaboratively. We present a novel programming model called team-level programming that can express collaborative sensing tasks without exposing the complexity of managing multiple drones, such as concurrent programming, parallel execution, scaling, and failure recovering. We create the Voltron programming system to explore the concept of team-level programming in active sensing applications. Voltron offers programming constructs to create the illusion of a simple sequential execution model while still maximizing opportunities to dynamically re-task the drones as needed. We implement Voltron by targeting a popular aerial drone platform, and evaluate the resulting system using a combination of real deployments, user studies, and emulation. Our results indicate that Voltron enables simpler code and produces marginal overhead in terms of CPU, memory, and network utilization. In addition, it greatly facilitates implementing correct and complete collaborative drone applications, compared to existing drone programming systems

Cluster-based density-functional approach to quantum transport through molecular and atomic contacts

We present a cluster-based density-functional approach to model charge transport through molecular and atomic contacts. The electronic structure of the contacts is determined in the framework of density functional theory, and the parameters needed to describe transport are extracted from finite clusters. A similar procedure, restricted to nearest-neighbor interactions in the electrodes, has been presented by Damle et al. [Chem. Phys. 281, 171 (2002)]. Here, we show how to systematically improve the description of the electrodes by extracting bulk parameters from sufficiently large metal clusters. In this way we avoid problems arising from the use of nonorthogonal basis functions. For demonstration we apply our method to electron transport through Au contacts with various atomic-chain configurations and to a single-atom contact of Al.Comment: 18 pages, 13 figure

Single-molecule conductance of a chemically modified, {\pi}-extended tetrathiafulvalene and its charge-transfer complex with F4TCNQ

We describe the synthesis and single molecule electrical transport properties of a molecular wire containing a ${\pi}$-extended tetrathiafulvalene (exTTF) group and its charge-transfer complex with F4TCNQ. We form single molecule junctions using the in-situ break junction technique using a home-built scanning tunneling microscope with a range of conductance between 10 G$_{0}$ down to 10$^{-7}$ G$_{0}$. Within this range we do not observe a clear conductance signature of the neutral parent molecule, suggesting either that its conductance is too low or that it does not form stable junctions. Conversely, we do find a clear conductance signature in the experiments carried out on the charge-transfer complex. Due to the fact we expected this species to have a higher conductance than the neutral molecule, we believe this supports the idea that the conductance of the neutral molecule is very low, below our measurement sensitivity. This is further supported by our theoretical calculations. To the best of our knowledge, these are the first reported single molecule conductance measurements on a molecular charge-transfer species