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In the past few years, de novo molecular design has increasingly been using generative models from the emergent field of Deep Learning, proposing novel compounds that are likely to possess desired properties or activities. De novo molecular design finds applications in different fields ranging from drug discovery and materials sciences to biotechnology. A panoply of deep generative models, including architectures as Recurrent Neural Networks, Autoencoders, and Generative Adversarial Networks, can be trained on existing data sets and provide for the generation of novel compounds. Typically, the new compounds follow the same underlying statistical distributions of properties exhibited on the training data set Additionally, different optimization strategies, including transfer learning, Bayesian optimization, reinforcement learning, and conditional generation, can direct the generation process toward desired aims, regarding their biological activities, synthesis processes or chemical features. Given the recent emergence of these technologies and their relevance, this work presents a systematic and critical review on deep generative models and related optimization methods for targeted compound design, and their applications., This project has received funding from the European Union’s Horizon 2020 research and innovation programme (Grant Agreement Number 814408)., info:eu-repo/semantics/publishedVersion

his work was supported in part by the H2020 Project 5G-CLARITY under Grant 871428, and in part by the Spanish National Project TRUE-5G under Grant PID2019-108713RB-C53., Fifth Generation (5G) is here to accelerate the digitization of economies and society, and open up innovation opportunities for verticals. A myriad of 5G-enabled use cases has been identified across disparate sectors like tourism, retail industry, and manufacturing. Many of the networks of these use cases are expected to be private networks, that is, networks intended for the exclusive use of an enterprise customer. This article provides an overview of the technical aspects in private 5G networks. We first identify the key requirements and enabling solutions for private 5G networks. Then, we review the latest 3rd Generation Partnership Project (3GPP) Release 16 capabilities to support private 5G networks. Next, we provide architecture proposals for single site private networks, including the scenario in which the radio access network (RAN) is shared. Afterwards, we address mobility and multi-site private 5G network scenarios. Finally, we identify key challenges for private 5G networks., H2020 Project 5G-CLARITY 871428, Spanish National Project TRUE-5G PID2019-108713RB-C53

Arrayed Waveguide Grating Router (AWGR)-based interconnections for Multi-Socket Server Boards (MSBs) have been identified as a promising solution to replace the electrical interconnects in glueless MSBs towards boosting processing performance. In this article, we present an 8-socket glueless optical flat-topology Wavelength Division Multiplexing (WDM)-based point-to-point (P2P) interconnect pursued within the H2020 ICT project ICT-STREAMS and we report on our latest achievements in the deployment of the constituent silicon (Si)-photonic transmitter and routing building blocks, exploiting experimentally obtained performance metrics for analyzing the 8-socket chip-to-chip (C2C) connectivity in terms of throughput and energy efficiency. We demonstrate an 8-channel WDM Si-photonic microring-based transmitter (Tx) capable of providing 400 (8 x 50) Gb/s non-return-to-zero (NRZ) Tx capacity and an 8 x 8 Coarse-WDM (CWDM) Si-AWGR with verified cyclic data routing capability in O-band. Following an overview of our recently demonstrated crosstalk (XT)-aware wavelength allocation scheme, that enables fully-loaded AWGR-based interconnects even for typical sub-optimal XT values of silicon integrated CWDM AWGRs, we validate the performance of a full-scale 8-socket interconnect architecture through physical layer simulations exploiting experimentally-verified simulation models for the underlying Si-photonic Tx and routing circuits. This analysis reveals a total aggregate capacity of 1.4 Tb/s for an 8-socket interconnect when operating with 25 Gb/s line-rates, which can scale to 2.8 Tb/s at an energy efficiency of just 5.02 pJ/bit by exploiting the experimentally verified building block performance at 50 Gb/s line. This highlights the perspectives for up to 69% energy savings compared to the standard QuickPath Interconnect (QPI) typically employed in electronic glueless MSB interconnects, while scaling the single-hop flat connectivity from 4- to 8-socket interconnection systems.

Additive manufacturing (AM) enables the processing of heterogeneous materials with customised architectures to improve strength-ductility synergy. Herein, layerwise-heterostructured high-strength steels were processed by AM of two steel powders following the designed architectures. The fabricated high-strength steels with hierarchical heterogeneous characteristics at the layer, melt-pool and grain scales, exhibit good strength-ductility combination, reaching a strength of 1.32 GPa together with an elongation of 7.5%. The increased strength attributes to hetero-deformation induced strengthening. In-situ deformation monitoring reveals many unique deformation bands in heterostructure materials, which delays necking and improves ductility. The findings demonstrate a novel potential approach to circumvent material property trade-offs. Additively manufactured heterogeneous materials with controllable architectures achieved a good strength-ductility combination; the underlying strengthening mechanism and unique deformation behaviour are revealed.

We describe the formation of lanthanide-organic coordination networks and complexes under ultra-high-vacuum conditions on a clean Ag(100) surface. The structures comprise single Ho atoms as coordination centers and 1,4-benzenedicarboxylate (from terephtalic acid, TPA) as molecular linkers. Using low temperature scanning tunneling microscopy, we find two different chiral phases of surface-supported metal-organic structures incorporating Ho atoms. Density functional theory calculations can explain the structure of both binding motifs and give possible reasons for their varying formation under the respective Ho/TPA ratios, as well as deposition and annealing temperatures. Metal-ligand interactions drive the formation of cloverleaf-shaped mononuclear Ho-TPA(4) complexes establishing supramolecular arrays stabilized through hydrogen bonding. A 2D lanthanide-organic reticulation is observed when changing the stoichiometry between the two building blocks. The combined insights from scanning tunneling microscopy and density functional theory reveal the relative stability, charge transfer, and bonding environment of both motifs.

Articular cartilage was thought to be one of the first tissues to be successfully engineered. Despite the avascular and non-innervated nature of the tissue, the cells within articular cartilage – chondrocytes – account for a complex phenotype that is difficult to be maintained in vitro. The use of bone marrow–derived stromal cells (BMSCs) has emerged as a potential solution to this issue. Differentiation of BMSCs toward stable and non-hypertrophic chondrogenic phenotypes has also proved to be challenging. Moreover, hyaline cartilage presents a set of mechanical properties – relatively high Young's modulus, elasticity, and resilience – that are difficult to reproduce. Here, we report on the use of additive manufactured biodegradable poly(ester)urethane (PEU) scaffolds of two different structures (500 μm pore size and 90° or 60° deposition angle) that can support the loads applied onto the knee while being highly resilient, with a permanent deformation lower than 1% after 10 compression-relaxation cycles. Moreover, these scaffolds appear to promote BMSC differentiation, as shown by the deposition of glycosaminoglycans and collagens (in particular collagen II). At gene level, BMSCs showed an upregulation of chondrogenic markers, such as collagen II and the Sox trio, to higher or similar levels than that of traditional pellet cultures, with a collagen II/collagen I relative expression of 2–3, depending on the structure of the scaffold. Moreover, scaffolds with different pore architectures influenced the differentiation process and the final BMSC phenotype. These data suggest that additive manufactured PEU scaffolds could be good candidates for cartilage tissue regeneration in combination with microfracture interventions., Graphical abstract Image 1

Developing simple and cost-efficient methods for fabricating molecular patterns is of great importance in the field of nanoscience and nanotechnology. Here, a simple and convenient method was developed for fabricating nanopatterns composed of positively charged silane molecules by using silver nanowires as templates. The as-obtained silane pattern copies the shape of the silver nanowires and is only 0.7 nm thick, which can later be used for templated assembly of small molecules and nanoparticles of opposite charges. As a proof of concept, the resultant assembly could be further used for surface-enhanced Raman scattering. ispartof: CHEMISTRY-A EUROPEAN JOURNAL vol:25 issue:45 pages:10561-10565 ispartof: location:Germany status: published

International audience; The influence of the macro-RAFT agent architecture on the morphology of the self-assemblies obtained by aqueous RAFT dispersion polymerization in PISA is studied by comparing amphiphilic AB diblock, (AB)2 triblock and triarm-star shaped (AB)3 copolymers, constituted of N,N-dimethylacrylamide (DMAc = A) and diacetone acrylamide (DAAm = B). Symmetrical triarm (AB)3 could be synthesized for the first time in a PISA process. Spheres and higher order morphologies, such as worms or vesicles, could be obtained for all types of architectures and the parameters that determine their formation have been studied. In particular, we found that the total DPn of the PDMAc and the PDAAm segments, i.e. same overall molar mass, at the same Mn(PDMAc) / Mn(PDAAm) ratio, rather than the individual length of the arms determined a Supporting Information is available online from the Wiley Online Library or from the author.-2-the morphologies for the linear (AB)2 and star shaped (AB)3 copolymers obtained by using the bi-and trifunctional macro-RAFT agents. FIGURE FOR TOC Text for TOC Self-assemblies of linear AB diblock, (AB)2 triblock and (AB)3 triarm star shaped copolymers are prepared by PISA via aqueous RAFT dispersion polymerization. The influence of the macro-CTA architecture on the nano-objects morphology is highlighted.

Understanding the fundamental thermodynamic limits of photo-electrochemical (PEC) water splitting is of great scientific and practical importance. In this work, a ‘detailed balance’ type model of solar quantum energy converters and non-linear circuit analysis is used to calculate the thermodynamic limiting efficiency of various configurations of PEC design. This model is released as freely accessible open-source (GNU GPL v3) code written in MATLAB with a graphical user interface (GUI). The capabilities of the model are demonstrated by simulating selected permutations of PEC design and results are validated against previous literature. This tool will enable solar fuel researchers to easily compare experimental results to theoretical limits to assess its realised performance using the GUI. Furthermore, the code itself is intended to be extendable and so can be modified to include non-ideal losses such as the over-potential required or complex optical phenomena.

With the development of machine learning technology, the exploration of energy-efficient and flexible architectures for object inference algorithms is of growing interest in recent years. However, not many publications concentrate on a coarse-grained reconfigurable architecture (CGRA) for object inference algorithms. This paper provides a stream processing, dual-track programming CGRA-based approach to address the inherent computing characteristics of algorithms in object inference. Based on the proposed approach, an architecture called stream dual-track CGRA (SDT-CGRA) is presented as an implementation prototype. To evaluate the performance, the SDT-CGRA is realized in Verilog HDL and implemented in Semiconductor Manufacturing International Corporation 55-nm process, with the footprint of 5.19 mm2 at 450 MHz. Seven object inference algorithms, including convolutional neural network (CNN), ${k}$ -means, principal component analysis (PCA), spatial pyramid matching (SPM), linear support vector machine (SVM), Softmax, and Joint Bayesian, are selected as benchmarks. The experimental results show that the SDT-CGRA can gain on average 343.8 times and 17.7 times higher energy efficiency for Softmax, PCA, and CNN, 621.0 times and 1261.8 times higher energy efficiency for ${k}$ -means, SPM, linear-SVM, and Joint-Bayesian algorithms when compared with the Intel Xeon E5-2637 CPU and the Nvidia TitanX graphics processing unit. When compared with the state-of-the-art solutions of AlexNet on field-programmable gate array and CGRA, the proposed SDT-CGRA can achieve a 1.78 times increase in energy efficiency and a 13 times speedup, respectively.

The community accepted the need for a detailed simulation of main memory. Currently, the CPU simulators are usually coupled with the cycle-accurate main memory simulators. However, coupling CPU and memory simulators is not a straight-forward task because some pieces of the circuitry between the last level cache and the memory DIMMs could be easily overlooked and therefore not accounted for. In this paper, we take an approach to quantify the missing cycles in the main memory simulation. To that end, we execute a memory intensive microbenchmark to validate a simulation infrastructure based on ZSim and DRAMsim2 modeling an Intel Sandy Bridge E5-2670 system. We execute the same microbenchmark on a real Sandy Bridge E5-2670 machine identifying a missing 20 ns in the simulator measurements. This is a huge difference that, in the system under study, corresponds to one-third of the overall main memory latency. We propose multiple schemes to add an extra delay in the simulation model to account for the missing cycles. Furthermore, we validate the proposals using the SPEC CPU2006 benchmarks. Finally, we repeat the main memory latency measurements on seven mainstream and emerging computing platforms. Our results show that latency between the Last Level Cache (LLC) and the main memory ranges between tens and hundreds of nanoseconds, so we emphasize on properly adjust and validate these parameters in system simulators before any measurements are performed. Overall, we believe this study would improve main memory simulation leading to the better overall system analysis and explorations performed in the computer architecture community. This work was supported by the Collaboration Agreement between Samsung Electronics Co. Ltd. and BSC, Spanish Ministry of Science and Technology (project TIN2015-65316-P), Generalitat de Catalunya (contracts 2014-SGR-1051 and 2014-SGR-1272) and the Severo Ochoa Programme (SEV-2015-0493) of the Spanish Government.

Over the past decades, many systems composed of arrays of microphones have been developed to satisfy the quality demanded by acoustic applications. Such microphone arrays are sound acquisition systems composed of multiple microphones used to sample the sound field with spatial diversity. The relatively recent adoption of Field-Programmable Gate Arrays (FPGAs) to manage the audio data samples and to perform the signal processing operations such as filtering or beamforming has lead to customizable architectures able to satisfy the most demanding computational, power or performance acoustic applications. The presented work provides an overview of the current FPGA-based architectures and how FPGAs are exploited for different acoustic applications. Current trends on the use of this technology, pending challenges and open research opportunities on the use of FPGAs for acoustic applications using microphone arrays are presented and discussed.

A wide set of norbornene-derived polymers with a diversity in backbone and side chain structures has been prepared based on norbornene building blocks that also include a thiolactone group. For this purpose, two thiolactone monomers with differently substituted norbornene moieties were synthesized and their reactivity compared using three different polymerization strategies. First, their potential for amine-thiol-ene polymerization was evaluated using different amines, solvents and initiator concentrations in order to screen their influence on the molecular weight and glass transition temperature. Free radical (co-)polymerization and ring-opening metathesis polymerization were also applied and the obtained polymers were submitted to post-polymerization modification. The results showed that only the monomer 5-norbornenemethyl thiolactone carbamate results in polymer formation under the tested conditions. The obtained compounds were characterized by SEC, TGA, DSC and NMR.

International audience; A hydrogen-bonded open framework with pores decorated by pyridyl groups was constructed by off-charge-stoichiometry assembly of protonated tetrakis(4-pyridyloxymethyl)methane and [Al(oxalate)(3)](3-), which are the H-bond donor and acceptor of ionic H-bond interactions, respectively. This supramolecular porous architecture (SPA-2) has 1nm-large pores interconnected in 3D with large solvent-accessible void (53%). It demonstrated remarkable affinity for acidic organic molecules in solution, which was investigated by means of various carboxylic acids including larger drug molecules. Competing sorption between acetic acid and its halogenated homologues evidenced good selectivity of the porous material for the halogenated acids. The gathered results, including a series of guest@SPA-2 crystal structures and HRMAS-NMR spectra, suggest that the efficient sorption exhibited by the material relies not only on an acid-base interaction. The facile release of these guest molecules under neutral conditions makes this SPA a carrier of acidic molecules.

Nowadays, NAND Flash technology is everywhere, since it is the core of the code and data storage in mobile and embedded applications; moreover, its market share is exploding with Solid-State-Drives (SSDs), which are replacing Hard Disk Drives (HDDs) in consumer and enterprise scenarios. To keep the evolutionary pace of the technology, NAND Flash must scale aggressively in terms of bit cost. When approaching ultra-scaled technologies, planar NAND is hitting a wall: both academia researchers and industry worked to cope with this issue for several decades. Then, the 3D integration approach turned out to be the definitive alternative by eventually reaching mass production. This review paper exposes several 3D NAND Flash memory technologies, along with their related integration challenges, by showing their different layouts, scaling trends and performance/reliability features.

The self-assembly of poly- A acetate) (st-PEA) into van der Waals-stabilized liquid-crystalline (LC) aggregates is reported. The LC behavior of these materials is unex- pected, and unusual for flexible sp 3 - carbon backbone polymers. Although the dense packing of polar ester func- tionalities along the carbon backbone of st-PEA could perhaps be expected to lead directly to rigid-rod behavior, molecular modeling reveals that indi- vidual st-PEA chains are actually highly flexible and should not reveal rigid-rod induced LC behavior. None- theless, st-PEA clearly reveals LC be- havior, both in solution and in the melt over a broad elevated temperature range. A combined set of experimental measurements, supported by MM/MD studies, suggests that the observed LC behavior is due to self-aggregation of st-PEA into higher-order aggregates. According to MM/MD modeling st- PEA single helices adopt a flexible hel- ical structure with a preferred trans- gauche syn-syn-anti-anti orientation. Unexpectedly, similar modeling experi- ments suggest that three of these heli- ces can self-assemble into triple-helical aggregates. Higher-order assemblies were not observed in the MM/MD sim- ulations, suggesting that the triple helix is the most stable aggregate configura- tion. DLS data confirmed the aggrega- tion of st-PEA into higher-order struc- tures, and suggest the formation of rod- like particles. The dimensions derived from these light-scattering experiments correspond with st-PEA triple-helix formation. Langmuir-Blodgett surface pressure-area isotherms also point to the formation of rod-like st-PEA ag- gregates with similar dimensions as st- PEA triple helixes. Upon increasing the st-PEA concentration, the viscosity of the polymer solution increases strongly, and at concentrations above 20 wt % st-PEA forms an organogel. STM on this gel reveals the formation of helical aggregates on the graphite surface-solution interface with shapes and dimensions matching st-PEA triple helices, in good agreement with the structures proposed by molecular mod- eling. X-ray diffraction, WAXS, SAXS and solid state NMR spectroscopy studies suggest that st-PEA triple heli- ces are also present in the solid state, up to temperatures well above the melting point of st-PEA. Formation of higher-order aggregates explains the observed LC behavior of st-PEA, em- phasizing the importance of the "terti- ary structure" of synthetic polymers on their material properties.

International audience; In a new synthetic approach for building systems bearing a 1,2,3-triazole moiety, we report here the first Stille cross-coupling reaction of 1,4-disubstituted 5-iodo-1,2,3-triazoles with a range of stannyl derivatives to give the corresponding 5-vinyl-1,2,3-triazoles.

International audience; Solving sparse linear systems is a problem that arises in many scientific applications, and sparse direct solvers are a time-consuming and key kernel for those applications and for more advanced solvers such as hybrid direct-iterative solvers. For this reason, optimizing their performance on modern architectures is critical. The preprocessing steps of sparse direct solvers—ordering and block-symbolic factorization—are two major steps that lead to a reduced amount of computation and memory and to a better task granularity to reach a good level of performance when using BLAS kernels. With the advent of GPUs, the granularity of the block computation has become more important than ever. In this paper, we present a reordering strategy that increases this block granularity. This strategy relies on block-symbolic factorization to refine the ordering produced by tools such as Metis or Scotch, but it does not impact the number of operations required to solve the problem. We integrate this algorithm in the PaStiX solver and show an important reduction of the number of off-diagonal blocks on a large spectrum of matrices. This improvement leads to an increase in efficiency of up to 20% on GPUs. 1. Introduction. Many scientific applications, such as electromagnetism, astrophysics , and computational fluid dynamics, use numerical models that require solving linear systems of the form Ax = b. In those problems, the matrix A can be considered as either dense (almost no zero entries) or sparse (mostly zero entries). Due to multiple structural and numerical differences that appear in those problems, many different solutions exist to solve them. In this paper, we focus on problems leading to sparse systems with a symmetric pattern and, more specifically, on direct methods which factorize the matrix A in LL t , LDL t , or LU , with L, D, and U, respectively, unit lower triangular, diagonal, and upper triangular according to the problem numerical properties. Those sparse matrices appear mostly when discretizing partial differential equations (PDEs) on two-(2D) and three-(3D) dimensional finite element or finite volume meshes. The main issue with such factorizations is the fill-in—zero entries becoming nonzero—that appears in the factorized form of A during the execution of the algorithm. If not correctly considered, the fill-in can transform the sparse matrix into a dense one which might not fit in memory. In this context, sparse direct solvers rely on two important preprocessing steps to reduce this fill-in and control where it appears. The first one finds a suitable ordering of the unknowns that aims at minimizing the fill-in to limit the memory overhead and floating point operations (Flops) required to complete the factorization. The problem is then transformed into (P AP t)(P x) = P b

Photonic platforms represent a promising technology for the realization of several quantum communication protocols and for experiments of quantum simulation. Moreover, large-scale integrated interferometers have recently gained a relevant role in quantum computing, specifically with Boson Sampling devices and the race for quantum supremacy. Indeed, various linear optical schemes have been proposed for the implementation of unitary transformations, each one suitable for a specific task. Notwithstanding, so far a comprehensive analysis of the state of the art under broader and realistic conditions is still lacking. In the present work we fill this gap, providing in a unified framework a quantitative comparison of the three main photonic architectures, namely the ones with triangular and square designs and the so-called fast transformations. All layouts have been analyzed in presence of losses and imperfect control over the internal reflectivities and phases, showing that the square design outperforms the triangular scheme in most operational conditions. Our results represent a further step ahead towards the implementation of quantum information protocols on large-scale integrated photonic devices.

Charges of redox species can critically affect both the interfacial state of DNA and electrochemistry of DNA-conjugated redox labels and, as a result, the electroanalytical performance of those systems. Here, we show that the kinetics of electron transfer (ET) between the gold electrode and methylene blue (MB) label conjugated to a double-stranded (ds) DNA tethered to gold strongly depend on the charge of the MB molecule, and that affects the performance of genosensors exploiting MB-labeled hairpin DNA beacons. Positively charged MB binds to dsDNA via electrostatic and intercalative/groove binding, and this binding allows the DNA-mediated electrochemistry of MB intercalated into the duplex and, as a result, a complex mode of the electrochemical signal change upon hairpin hybridization to the target DNA, dominated by the "on-off" signal change mode at nanomolar levels of the analyzed DNA. When MB bears an additional carboxylic group, the negative charge provided by this group prevents intimate interactions between MB and DNA, and then the ET in duplexes is limited by the diffusion of the MB-conjugated dsDNA (the phenomenon first shown in Farjami , E. ; Clima , L. ; Gothelf , K. ; Ferapontova , E. E. Anal. Chem. 2011 , 83 , 1594 ) providing the robust "off-on" nanomolar DNA sensing. Those results can be extended to other intercalating redox probes and are of strategic importance for design and development of electrochemical hybridization sensors exploiting DNA nanoswitchable architectures.

Exo-functionalized Pd2L4 cage compounds with attached Ru(II) pyridine complexes were prepared via coordination-driven self-assembly. Unlike most of the previously reported palladium( II) cages, one of these metallocages exhibits an exceptionally high quantum yield of 66%. The presented approach is promising to obtain luminescent coordination complexes for various applications.

Since 1997, we have proposed and demonstrated the use of the Texas Instrument (TI) Digital Micromirror Device (DMD) for various non-display applications including optical switching and imaging. In 2009, we proposed the use of the DMD to realize wavefront splitting interferometers as well as a variety of imagers. Specifically, proposed were agile electronically programmable wavefront splitting interferometer designs using a Spatial Light Modulator (SLM) such as (a) a transmissive SLM, (b) a DMD SLM and (c) a Beamsplitter with a DMD SLM. The SLMs operates with on/off or digital state pixels, much like a black and white state optical window to control passage/reflection of incident light. SLM pixel locations can be spatially and temporally modulated to create custom wavefronts for near-common path optical interference at the optical detectors such as a CCD/CMOS sensor, a Focal Plane Array (FPA) sensor or a point-photodetector. This paper describes the proposed DMD-based wavefront splitting interferometer and imager designs and their relevant experimental results.

The extreme sensitivity of circularly polarized luminescence (CPL) to long-range excitonic interactions inside a helical aggregate is investigated. It is found to persist even in the presence of strong energetic disorder and coupling of the exciton to molecular vibrations, when the emitting exciton is localized to only a few chromophores. The CPL dissymmetry, g(lum), is found to depend on a modulated sum over the excitonic couplings, Sigma(n,s)J(n,n+s) s sin(phi s), where J(n,n+s) is the coupling between molecules separated by s lattice spacings and 4, is the pitch angle between adjacent chromophores. The validity of this relation is confirmed through full-scale numerical simulations of helical MPOV4 aggregates using the disordered Holstein Hamiltonian. In addition, an analytical expression for g(lum) is obtained for a helical chain containing a single, energetically detuned chromophore to represent strong disorder. Subsequently, the resulting expression is generalized to include full distributed disorder. Our results demonstrate that the spatial dependence of extended interactions can be extracted from experimental spectra, without having details on disorder or exciton-vibrational coupling.

Lightweight, three-dimensional (3D) cellular structures of graphene/silicon carbide (SiC) showing very low densities (

© 2015 Elsevier B.V. All rights reserved. Abstract The current trend in development of parallel programming models is to combine different well established models into a single programming model in order to support efficient implementation of a wide range of real world applications. The dataflow model has particularly managed to recapture the interest of the research community due to its ability to express parallelism efficiently. Thus, a number of recently proposed hybrid parallel programming models combine dataflow and traditional shared memory models. Their findings have influenced the introduction of task dependency in the OpenMP 4.0 standard. This article presents DaSH - the first comprehensive benchmark suite for hybrid dataflow and shared memory programming models. DaSH features 11 benchmarks, each representing one of the Berkeley dwarfs that capture patterns of communication and computation common to a wide range of emerging applications. DaSH also includes sequential and shared-memory implementations based on OpenMP and Intel TBB to facilitate easy comparison between hybrid dataflow implementations and traditional shared memory implementations based on work-sharing and/or tasks. Finally, we use DaSH to evaluate three different hybrid dataflow models, identify their advantages and shortcomings, and motivate further research on their characteristics., This work has been supported by the Spanish Severo Ochoa award SEV-2011-00067 and project TIN2012-34557 from the Ministry of Science and Innovation, by the Generalitat de Catalunya 2014-SGR-1051 award, the Spanish Ministry of Education (TIN2007-60625 and CSD2007-00050) and the RoMoL project (ERC Advanced Grant Agreement 321253). We thankfully acknowledge the Microsoft Research support through the BSC-Microsoft Research Center and the European Commission through the HiPEAC-3 Network of Excellence.

Sinapic acid (SA) is a nutraceutical with known anti-oxidant, anti-microbial, anti-inflammatory, anti-cancer, and anti-anxiety properties. Novel co-crystals of SA were prepared with co-formers belonging to the category of GRAS [isonicotinic acid (INC), nicotinamide (NIA)], non-GRAS [4-pyridinecarbonitrile (PYC)], and active pharmaceutical ingredients (APIs) [6-propyl-2-thiouracil (PTU)] list of compounds. Structural study based on the X-ray crystal structures revealed the intermolecular hydrogen-bonded interactions and molecular packing. The crystal structure of sinapic acid shows the anticipated acid-acid homodimer along with discrete hydrogen bonds between the acid carbonyl and the phenolic moiety. The robust acid-acid homodimer appears to be very stable and is retained in the structures of two co-crystals (SA[middle dot]NIA and SA[middle dot]PYC). In these cases, co-crystallization occurs via intermolecular phenol O-H[three dots, centered]Naromatic hydrogen bonds between the co-formers. In the SA[middle dot]PTU[middle dot]2MeCN co-crystal the acid-acid homodimer gives way to the anticipated acid-amide heterodimer, with the phenolic moiety of SA hydrogen-bonded to acetonitrile. Attempts at obtaining the desolvated co-crystal led to lattice breakdown, thus highlighting the importance of acetonitrile in the formation of the co-crystal. Among the co-crystals examined, SA[middle dot]INC (5 weeks), SA[middle dot]NIA (8 weeks) and SA[middle dot]PYC (5 weeks) were found to be stable under accelerated humidity conditions (40 [degree]C, 75% RH), whereas SA[middle dot]PTU[middle dot]2MeCN decomposed after one week into individual components due to solvent loss.

[EN] Molecular electronics based on structures ordered as neural networks emerges as the next evolutionary milestone in the construction of nanodevices with unprecedented applications. However, the straightforward formation of geometrically defined and interconnected nanostructures is crucial for the production of electronic circuitry nanoequivalents. Here we report on the molecularly fine-tuned self-assembly of tetrakis-Schiff base compounds into nanosized rings interconnected by unusually large nanorods providing a set of connections that mimic a biological network of neurons. The networks are produced through self-assembly resulting from the molecular conformation and noncovalent intermolecular interactions. These features can be easily generated on flat surfaces and in a polymeric matrix by casting from solution under ambient conditions. The structures can be used to guide the position of electron-transporting agents such as carbon nanotubes on a surface or in a polymer matrix to create electrically conducting networks that can find direct use in constructing nanoelectronic circuits., The research leading to these results has received funding from ICIQ, ICREA, the Spanish Ministerio de Economia y Competitividad (MINECO) through project CTQ2011-27385 and the European Community Seventh Framework Program (FP7-PEOPLE-ITN-2008, CONTACT consortium) under grant agreement number 238363. We acknowledge E. C. Escudero-Adan, M. Martinez-Belmonte and E. Martin from the X-ray department of ICIQ for crystallographic analysis, and M. Moncusi, N. Argany, R. Marimon, M. Stefanova and L. Vojkuvka from the Servei de Recursos Cientifics i Tecnics from Universitat Rovira i Virgili (Tarragona, Spain).

In the present paper, we report the synthesis of bimodal mesoporous anatase TiO2 films by the EISA (Evaporation-Induced Self-Assembly) method using sol-gel chemistry combining two porogen agents, a low molecular weight ionic template and a neutral block copolymer. The surfactant template (C(16)mimCl) generates non-oriented worm-like pores (8 to 10 nm) which connect the regularly packed ellipsoidal mesopores (15 to 20 nm diameter) formed by an amphiphilic block copolymer of the type poly(isobutylene)-b-poly(ethylene oxide) (PIB-PEO). The surfactant template can also significantly influence the size and packing of the ellipsoidal mesopores. The mesostructural organization and mesoporosity of the films are studied by Environmental Ellipsometry-Porosimetry (EEP), Grazing-Incidence Small-Angle X-ray Scattering (GISAXS) and electron microscopy techniques. Electrochemical characterization is performed to study the permeability of the films to liquid solutions, using two types of probe moieties (K3FeIII(CN)(6) and Ru(bpy)(3)(2+)) by the wall-jet technique. An optimum ratio of C(16)mimCl/PIB-PEO provides anatase films with a continuous bimodal mesopore structure, possessing a permeability up to two times higher than that of the mesoporous films templated by PIB-PEO only (with partially isolated mesopores). When C(16)mimCl is used in large quantities, up to 20% weight vs. PIB-PEO, large overall porous volume and surface area are obtained, but the mesostructure is increasingly disrupted, leading to a severe loss of permeability of the bimodal films. A dye-sensitized solar cell set-up is used with anatase films as the photoelectrode. The photosensitizer loading and the total energy conversion efficiency of the solar cells using the mesoporous films templated by an optimal ratio of the two porogen agents C(16)mimCl and PIB-PEO can be substantially increased in comparison with the solar cells using mesoporous films templated by PIB-PEO only. DFG/SM 199/6-1 DFG/OE 420/5-1 BMBF/SOHyb/03X3525E

International audience; Self-assembled nanoarchitectures based on biological molecules are attractive because of the simplicity and versatility of the building blocks. However, size control is still a challenge. This control is only possible when a given system is deeply understood. Such is the case with the lanreotide acetate, an octapeptide salt that spontaneously forms monodisperse nanotubes when dissolved into pure water. Following a structural approach, we have in the past demonstrated the possibility to tune the diameter of these nanotubes while keeping a strict monodispersity, either by chemical modification of one precise amino acid on the peptide sequence or by changing the size of the counterions. On the basis of these previous studies, we replaced monovalent counterions by divalent ones to vary the number of walls. Indeed, in the present work, we show that lanreotide associated with a divalent counterion forms double-walled nanotubes while keeping the average diameter constant. However, the strict monodispersity of the number of walls was unexpected. We propose that the divalent counterions create an adhesion force that can drive the wall packing. This adhesion force is counterbalanced by a mechanical one that is related to the stiffness of the peptide wall. By taking into account these two opposite forces, we have built a general model that fully explains why the lanreotide nanotubes formed with divalent counterions possess two walls and not more.

Five different indium-tin-oxide free (ITO-free) polymer solar cell architectures provided by four participating research institutions that all presented a laboratory cell performance sufficient for use in mobile and information and communication technology (ICT) were evaluated based on photovoltaic performance and lifetime tests according to the ISOS protocols. The comparison of the different device architectures was performed using the same active material (P3HT: PCBM) and tested against an ITO-based reference device. The active area was 1 cm2 and rigid glass or flexible polyester substrates were employed. The performance results were corroborated by use of a round robin methodology between the four participating laboratories (DTU/DK, ECN/NL, Frauenhofer ISE/DE, and the Holst Centre/NL), while the lifetime testing experiments were carried out in only one location (DTU). Five different lifetime testing experiments were carried out for a minimum of 1000 h: (1) shelf life (according to ISOS-D-1); (2-3) stability under continuous 1 sun illumination (1000 Wm-2, AM1.5G) at low (37 ± 3°C) and high (80 ± 5°C) temperatures (according to ISOS-L-1 and ISOS-L-2); (4) stability under continuous low-light conditions at 0.1 sun (100 Wm -2, AM1.5G, 32°C) (according to ISOS-LL); (5) continuous illumination (670 Wm-2, AM1.5G) at high temperature (65°C) and high humidity (50% RH) (according to ISOS-L-3). Finally, the upscaling compatibility of these device architectures based on the device photovoltaic behavior, stability and scalability were identified and we confirm that an architecture that presents a high score in only one aspect of the solar cell performance is not sufficient to justify an investment in upscaling. Many will require further technical development. © 2013 Wiley Periodicals, Inc., Funded by: European Commission as part of Framework 7 ICT 2009 collaborative project HIFLEX. Grant Number: 248678.

Herein, the first fluorinated heterometallic metal-organic framework (MOF) containing both Cu(II) and Al(III) cations is presented. CuAlF4.5(OH)(0.5)(H2O)[HAmTAZ](2) (HAmTAZ = 3-amino-1,2,4-triazole) was hydrothermally synthesized. The structure of this paramagnetic compound was solved using the SDPD method (structural determination by powder diffractometry) and confirmed by H-1, F-19 and Al-27 solid-state nuclear magnetic resonance (NMR) experiments. The structure (space group Ima2, a = 16.306(3) angstrom, b = 8.9356(3) angstrom, c = 8.2884(2) angstrom) can be described from the Cu-HAmTAZ layers connected by AlF5H2O octahedra, generating a three-dimensional network with a pcu topology. This compound illustrates that from 2D MOFs within the M(HTAZ)(2)(NCS)(2) (M = Mn, Fe, Co, Ni, Cu, Zn) system, insertion of AlF5H2O octahedra building units between the Cu-HAmTAZ layers provides a way to generate 3D F-MOFs.

5 pages, 3 figures.-- Supplementary information (Sample preparation, Suppl. figures S1-S6, tables S1-S3, 17 pages) available at: http://www.nature.com/nmat/journal/vaop/ncurrent/extref/nmat2376-s1.pdf, Article in press., Magnetic atoms at surfaces are a rich model system for solid-state magnetic bits exhibiting either classical or quantum behaviour. Individual atoms, however, are difficult to arrange in regular patterns. Moreover, their magnetic properties are dominated by interaction with the substrate, which, as in the case of Kondo systems, often leads to a decrease or quench of their local magnetic moment. Here, we show that the supramolecular assembly of Fe and 1,4-benzenedicarboxylic acid molecules on a Cu surface results in ordered arrays of high-spin mononuclear Fe centres on a 1.5nm square grid. Lateral coordination with the molecular ligands yields unsaturated yet stable coordination bonds, which enable chemical modification of the electronic and magnetic properties of the Fe atoms independently from the substrate. The easy magnetization direction of the Fe centres can be switched by oxygen adsorption, thus opening a way to control the magnetic anisotropy in supramolecular layers akin to that used in metallic thin films., We acknowledge the ESRF for provision of beam time. Partial financial support was received through the EUROCORES 05-SONS-FP-009 SANMAG project of the European Science Foundation. P.G. and S.S. acknowledge financial support from the Spanish Ministerio de Educación y Ciencia (SYNSPIN-MAT2007-62341).

Contribution à un ouvrage.; This chapter is dedicated to the study of the WorldFIP Fieldbus. It is one of the first fieldbuses, born in France at the beginning of the 80's in a working group between academic and end users representatives. This novel fieldbus has been at the origin of several main concepts well-suited for distributed real time systems, which are now implemented in different, other fieldbuses. For example, the Producer-Consumer model, the timeliness attributes to qualify the validity of a data, the time coherence and consistency attributes, are some of the most important WorldFIP contributions. WorldFIP is today used in a lot of applications domains, but it is essential in all the applications, which require hard real time constraints and high dependability (trains, nuclear power plant, control of electrical motor, traffic monitoring, CERN large Collider). It is the only fieldbus proven in use according to the IEC 61506 Standard.

A ferrocene (Fc) functionalized bis-porphyrin molecule has been synthesized as a host for fullerenes. The porphyrin used in these studies was prepared using a mixed boronic acid Suzuki reaction, which gives A(2)BC type porphyrins in high yield. The bis-porphyrin was characterized through (1)H NMR spectroscopy, high-resolution mass spectroscopy and analyzed via molecular modeling studies. Complexation experiments with fullerenes utilizing both UV-visible and fluorescence spectroscopy demonstrated formation of strong complexes for the bis-porphyrin. A short-lived charge transfer luminescent state is detected for the fullerene adducts. Owing to the tight coupling of the fullerene and porphyrin partners, the host-appended Fc moiety does not show a direct role in the pattern of photoinduced processes upon excitation of either chromophores, but causes blue-shift of the NIR CT luminescence compared to previously investigated systems without appended fragments. Instead, the active role of Fc in photoinduced processes is observed for the guest molecules alone, where photoinduced energy transfer from the porphyrin to the ferrocene occurs.

International audience; Zn2+ and Pb2+ and ligands 1 and 2 self-assemble in solution to generate DCLs of interexchanging metallosupramolecular subcomponents, which convert into robust species of unique stoichiometry via constitutional crystallization

In this contribution we report for the first time fabrication, isolation, structural and theoretical characterization of the quasi-aromatic Mobius complexes [Zn(NCS)(2)L-I] (1), [Zn-2(mu(1,1)-N-3)(2)(L-I)(2)][ZnCl3(MeOH)](2)center dot 6MeOH (2) and [Zn(NCS)L-II](2)[Zn(NCS)(4)]center dot MeOH (3), constructed from 1,2-diphenyl-1,2-bis((phenyl(pyridin-2-yl)methylene)hydrazono)ethane (L-I) or benzilbis(acetylpyridin-2-yl)methylidenehydrazone (L-II), respectively, and ZnCl2 mixed with NH4NCS or NaN3. Structures 1-3 are dictated by both the bulkiness of the organic ligand and the nature of the inorganic counter ion. As evidenced from single crystal X-ray diffraction data species 1 has a neutral discrete heteroleptic mononuclear structure, whereas, complexes 2 and 3 exhibit a salt-like structure. Each structure contains a Zn-II atom chelated by one tetradentate twisted ligand L-I creating the unusual Mobius type topology. Theoretical investigations based on the EDDB method allowed us to determine that it constitutes the quasi-aromatic Mobius motif where a metal only induces the pi-delocalization solely within the ligand part: 2.44|e| in 3, 3.14|e| in 2 and 3.44|e| in 1. It is found, that the degree of quasi-aromatic pi-delocalization in the case of zinc species is significantly weaker (by similar to 50%) than the corresponding estimations for cadmium systems - it is associated with the Zn-N bonds being more polar than the related Cd-N connections. The ETS-NOCV showed, that the monomers in 1 are bonded primarily through London dispersion forces, whereas long-range electrostatic stabilization is crucial in 2 and 3. A number of non-covalent interactions are additionally identified in the lattices of 1-3.

Les propriétés avantageuses des fibres optiques sont intéressantes pour la constitution de réseaux reliant un grand nombre de postes et assurant des échanges d'information complexes. Diverses architectures sont possibles, qui font appel à des éléments spécifiques, coupleurs, commutateurs, émetteurs, ... dont les solutions actuelles sont examinées et leurs limitations discutées. Les performances ou les propriétés souhaitables pour ces diverses fonctions sont ensuite exprimées, en vue d'une plus large introduction des fibres optiques dans les réseaux.