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See detailQuantum Interference Effects in Resonant Raman Spectroscopy of Single- and Triple-Layer MoTe2 from First-Principles
Pereira Coutada Miranda, Henrique UL; Reichardt, Sven UL; Froehlicher, Guillaume et al

in Nano Letters (2017), 17(4), 2381--2388

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See detailRetour sur un grand moment historique
Scuto, Denis UL

in Tageblatt (2017)

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See detailSimilarities and Differences Between the Vertex Cover Number and the Weakly Connected Domination Number of a Graph
Lemanska, Magdalena; Rodríguez-Velázquez, Alberto; Trujillo Rasua, Rolando UL

in Fundamenta Informaticae (2017), 152(3), 273-287

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See detailPowder diffraction and crystal structure prediction identify four new coumarin polymorphs
Shtukenberg, Alexander G.; Zhu, Qiang; Carter, Damien J. et al

in Chemical Science (2017)

Coumarin, a simple, commodity chemical isolated from beans in 1820, has, to date, only yielded one solid state structure. Here, we report a rich polymorphism of coumarin grown from the melt. Four new ... [more ▼]

Coumarin, a simple, commodity chemical isolated from beans in 1820, has, to date, only yielded one solid state structure. Here, we report a rich polymorphism of coumarin grown from the melt. Four new metastable forms were identified and their crystal structures were solved using a combination of computational crystal structure prediction algorithms and X-ray powder diffraction. With five crystal structures, coumarin has become one of the few rigid molecules showing extensive polymorphism at ambient conditions. We demonstrate the crucial role of advanced electronic structure calculations including many-body dispersion effects for accurate ranking of the stability of coumarin polymorphs and the need to account for anharmonic vibrational contributions to their free energy. As such, coumarin is a model system for studying weak intermolecular interactions, crystallization mechanisms, and kinetic effects. [less ▲]

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See detailIntroduction: Parenting practices and parenting support in recent debates and policies
Ostner, Ilona; Betz, Tanja; Honig, Michael-Sebastian UL

in Honig, Michael-Sebastian; Ostner, Ilona; Betz, Tanja (Eds.) Parents in the Spotlight. Parenting Practices and Support from a Comparative Perspective (2017)

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See detailReview: Children and their Parents in Childhood Studies
Honig, Michael-Sebastian UL

in Betz, Tanja; Honig, Michael-Sebastian; Ostner, Ilona (Eds.) Parents in the Spotlight: Parenting Practices and Support from a Comparative Perspective (2017)

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See detailParents in the Spotlight. Parenting Practices and Support from a Comparative Perspective
Betz, Tanja; Honig, Michael-Sebastian UL; Ostner, Ilona

Book published by Verlag Barbara Budrich (2017)

Children and their parents have become a focal point of debates on ‘new social risks’ and the strong need for ‘new public policies’ in many European welfare states. Policy-related elites, along with ... [more ▼]

Children and their parents have become a focal point of debates on ‘new social risks’ and the strong need for ‘new public policies’ in many European welfare states. Policy-related elites, along with UNICEF, the OECD, and the EU, have converged in defining such risks. They outlined parenting support measures, rules, and procedures to better safeguard children and to activate their potential, promote their well-being, and ensure equal opportunities. Parents are expected to offer their children ‘grade A’ parenting. However, they are increasingly suspected of failing to meet public expectations. Hence, agencies advocating children’s best interest are intervening in parenting practices at an increasingly earlier age on the grounds of potential risks. The boundaries between what has been seen as ‘family’ or ‘private’ versus ‘public affairs’ are being redrawn by discourses as well as by ‘evidence-based’ measures to intervene and tackle child-related risks. Contributors to this special issue from Belgium, England, France, Germany, the Netherlands, and Sweden are scrutinizing this ‘turn to parenting’. They analyse which parenting practices are now ‘in the spotlight’ and report on recent forms of support for parents. Whereas debates on ‘new risks’ and the need for ‘child-centred social investments’ have converged, parenting support measures still vary across countries both quantitatively and qualitatively. Such variations result from path-dependent institutional settings, public sentiments, and policy ‘cultures’. This issue offers an excellent opportunity to study parenting support policies in countries representing different ‘worlds’ of family policy. It highlights different ideas on the child’s proper status in society and on good parenting along with variations in the influence of experts on parenting and practitioners’ attitudes towards it – especially the parenting practiced by mothers from different backgrounds. [less ▲]

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See detailIndividual Rights and Information in EU Public Law
Hofmann, Herwig UL

in Lind, Anna Sarah; Österdal, Inger; Reichel, Jane (Eds.) Transparency in the future - Swedish openness 250 years (2017)

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See detailEuropean regulatory union? The role of agencies and standards
Hofmann, Herwig UL

in Koutrakos, Panos; Snell, Jukka (Eds.) Research Handbook in Internal Market Law (2017)

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See detailCross-enterprise value stream assessment
Oberhausen, Christof UL; Plapper, Peter UL

in Journal of Advances in Management Research (2017), 14(2), 182-193

Purpose – In most cases, the conventional assessment of value streams is based on key performance indicators (KPIs) like the share of added value, the degree of flow or a comprehensive lead time analysis ... [more ▼]

Purpose – In most cases, the conventional assessment of value streams is based on key performance indicators (KPIs) like the share of added value, the degree of flow or a comprehensive lead time analysis. To evaluate cross-enterprise value streams of manufacturing, business or service processes in detail, a holistic methodology is needed. The paper aims to discuss this issue. Design/methodology/approach – In this research paper, the assessment of value streams within complex cross-company networks is described. After a presentation of relevant KPIs in the fields of value stream management (VSM) and supply chain management (SCM), an approach for a cross-enterprise evaluation of value streams on different levels of detail is shown. In addition, the use of an absolute VSM evaluation, in contrast to a relative VSM assessment, is examined. Findings – Based on a uniform and well-balanced set of KPIs and other VSM and SCM parameters, a performance assessment on different levels of value stream detail is enabled. Further investigations reveal the advantages of a relative compared with an absolute VSM assessment. Research limitations/implications – In addition to a comprehensive overview of existing KPIs for a value stream assessment beyond company borders, a holistic and multi-level VSM approach is presented in this paper. In contrast to existing VSM approaches, the described method allows an evaluation and subsequent improvement of value streams within supply chain networks. Up to now, the presented approach for the assessment of cross-enterprise value streams has only been tested in specific industrial environments. In future, the proposed methodology shall also be validated for other process types like business, service or further manufacturing processes. Practical implications – The described cross-company performance measurement approach shows a high practical relevance for organizations operating in supply chain networks. Due to the integrated use of different VSM parameters, the evaluation of highly interconnected value streams across corporate boundaries is facilitated. By means of a case study, the proposed methodology is validated under real industry conditions and proves its practical applicability. Originality/value – One of the novel features of this research is the extension of the traditional VSM method with respect to a relative evaluation of value streams based on a set of significant KPIs. In addition, the allocation of these KPIs to different value stream layers and categories leads to an innovative approach for a multi-level assessment according to the needs of the specific VSM application, e.g. a more standardized use of VSM in complex supply chain networks. [less ▲]

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See detailOn the Energy-Efficiency of Hybrid Analog-Digital Transceivers for Single- and Multi-carrier Large Antenna Array Systems
Tsinos, Christos UL; Maleki, Sina UL; Chatzinotas, Symeon UL et al

in IEEE Journal on Selected Areas In Communications (2017)

Hybrid Analog-Digital transceivers are employed with the view to reduce the hardware complexity and the energy consumption in millimeter wave/large antenna array systems by reducing the number of their ... [more ▼]

Hybrid Analog-Digital transceivers are employed with the view to reduce the hardware complexity and the energy consumption in millimeter wave/large antenna array systems by reducing the number of their Radio Frequency (RF) chains. However, the analog processing network requires power for its operation and it further introduces power losses, dependent on the number of the transceiver antennas and RF chains, that have to be compensated. Thus, the reduction in the power consumption is usually much less than it is expected and given that the hybrid solutions present in general inferior spectral efficiency than a fully digital one, it is possible for the former to be less energy efficient than the latter in several cases. Existing approaches propose hybrid solutions that maximize the spectral efficiency of the system without providing any insight on their energy requirements/efficiency. To that end, in this paper, a novel algorithmic framework is developed based on which energy efficient hybrid transceiver designs are derived and their performance is examined with respect to the number of RF chains and antennas. Solutions are proposed for fully and partially connected hybrid architectures and for both single- and multi-carrier systems under the Orthogonal Frequency Division Multiplexing (OFDM) modulation. Simulations and theoretical results provide insight on the cases where a hybrid transceiver is the most energy efficient solution or not. [less ▲]

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See detailA Tool for Energy Management and Cost Assessment of Pumps in Waste Water Treatment Plant
Torregrossa, Dario; Leopold, Ulrich; Hernández-Sancho, Francesc et al

in Data, Information and Knowledge Visualization in Decision Support Systems, 282 (2017)

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See detailFirst-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications
Hermann, Jan; DiStasio Jr.; Tkatchenko, Alexandre UL

in Chemical Reviews (2017), 117

Noncovalent van der Waals (vdW) or dispersion forces are ubiquitous in nature and influence the structure, stability, dynamics, and function of molecules and materials throughout chemistry, biology ... [more ▼]

Noncovalent van der Waals (vdW) or dispersion forces are ubiquitous in nature and influence the structure, stability, dynamics, and function of molecules and materials throughout chemistry, biology, physics, and materials science. These forces are quantum mechanical in origin and arise from electrostatic interactions between fluctuations in the electronic charge density. Here, we explore the conceptual and mathematical ingredients required for an exact treatment of vdW interactions, and present a systematic and unified framework for classifying the current first-principles vdW methods based on the adiabatic-connection fluctuation−dissipation (ACFD) theorem (namely the Rutgers−Chalmers vdW-DF, Vydrov−Van Voorhis (VV), exchange-hole dipole moment (XDM), Tkatchenko−Scheffler (TS), many-body dispersion (MBD), and random-phase approximation (RPA) approaches). Particular attention is paid to the intriguing nature of many-body vdW interactions, whose fundamental relevance has recently been highlighted in several landmark experiments. The performance of these models in predicting binding energetics as well as structural, electronic, and thermodynamic properties is connected with the theoretical concepts and provides a numerical summary of the state-of-the-art in the field. We conclude with a roadmap of the conceptual, methodological, practical, and numerical challenges that remain in obtaining a universally applicable and truly predictive vdW method for realistic molecular systems and materials. [less ▲]

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See detailEffects of adsorptive properties of sludge on engineered nanoparticles (Ag, TiO2, ZnO) during anaerobic digestion process
Rahimi, Anahita; Hansen, Joachim UL

in Proceeding of Nanoimpact Conference, Nanomaterial Fate and Speciation in the Environment, Monte Verita 2017 (2017)

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See detailTuning the work function of stepped metal surfaces by adsorption of organic molecules
Jiang, Yingda; Li, Jingtai; Su, Guirong et al

in Journal of Physics : Condensed Matter (2017), 29

Understanding the binding mechanisms for aromatic molecules on transition-metal surfaces, especially with defects such as vacancies, steps and kinks, is a major challenge in designing functional ... [more ▼]

Understanding the binding mechanisms for aromatic molecules on transition-metal surfaces, especially with defects such as vacancies, steps and kinks, is a major challenge in designing functional interfaces for organic devices. One important parameter in the performance of organic/inorganic devices is the barrier of charge carrier injection. In the case of a metallic electrode, tuning the electronic interface potential or the work function for electronic level alignment is crucial. Here, we use density-functional theory (DFT) calculations with van der Waals (vdW) interactions treated with both screened pairwise (vdWsurf) and many-body dispersion (MBD) methods, to systematically study the interactions of benzene with a variety of stepped surfaces. Our calculations confirm the physisorptive character of Ag(2 1 1), Ag(5 3 3), Ag(3 2 2), Ag(7 5 5) and Ag(5 4 4) surfaces upon the adsorption of benzene. The MBD effects reduce the adsorption energies by about 0.15 eV per molecule compared to the results from the DFT + vdWsurf method. In addition, we find that the higher the step density, the larger the reduction of the work function upon the adsorption of benzene. We also study the effect of vdW interactions on the electronic structure using a fully selfconsistent implementation of the vdWsurf method in the Kohn–Sham DFT framework. We find that the self-consistent vdWsurf effects increase the work function due to the lowered Fermi level and the increased vacuum level. As a result, the benzene/Ag(2 1 1) system has the lowest work function (3.67 eV) among the five adsorption systems, significantly smaller than the work function of the clean Ag(1 1 1) surface (4.74 eV). Our results provide important insights into the stability and electronic properties of molecules adsorbed on stepped metal surfaces, which could help in designing more appropriate interfaces with low work functions for electron transfer. [less ▲]

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See detailPermaculture and the social design of nature
Taylor Aiken, Gerald UL

in Geografiska Annaler Series B : Human Geography (2017)

Permaculture-based social movements proliferate as a response to environmental challenges, a way to pursue the ‘good life’, and a vision of a more harmonious way to be in and belong to the world ... [more ▼]

Permaculture-based social movements proliferate as a response to environmental challenges, a way to pursue the ‘good life’, and a vision of a more harmonious way to be in and belong to the world. Ecovillages, bioregionalisation, and the Transition (Town) movement all apply permaculture principles in designing social systems. Core to permaculture is designing based on, and in harmony with, patterns identified in nature. Yet, as is often highlighted, identifying, using, and thinking through ‘natural’ patterns are problematic. This article takes canonical geographical work on the social reception and (re)production of nature as its starting point. It then outlines permaculture, and particularly their most prominent expression, the Transition (Town) movement, as an ecosophical movement–an attempt to reorientate collective subjectivities as ecological entities. While discussion of Transition (with or without their permaculture heritage) abounds in Geography, paying attention to the ecosophical, and ethical, character of such movements is crucial to grasp their full significance. [less ▲]

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See detailCoded Caching and Storage Planning in Heterogeneous Networks
Vu, Xuan Thang UL; Chatzinotas, Symeon UL; Ottersten, Björn UL

in 2017 IEEE Wireless Communications and Networking Conference (WCNC) (2017)

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See detailAu-delà du narcissisme et de l'exotisme
Roelens, Nathalie UL

Presentation (2017)

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