Spin injection in Silicon at zero magnetic field

In this letter, we show efficient electrical spin injection into a SiGe based \textit{p-i-n} light emitting diode from the remanent state of a perpendicularly magnetized ferromagnetic contact. Electron spin injection is carried out through an alumina tunnel barrier from a Co/Pt thin film exhibiting a strong out-of-plane anisotropy. The electrons spin polarization is then analysed through the circular polarization of emitted light. All the light polarization measurements are performed without an external applied magnetic field \textit{i.e.} in remanent magnetic states. The light polarization as a function of the magnetic field closely traces the out-of-plane magnetization of the Co/Pt injector. We could achieve a circular polarization degree of the emitted light of 3 % at 5 K. Moreover this light polarization remains almost constant at least up to 200 K.Comment: accepted in AP

Variational Approach to Molecular Kinetics

The eigenvalues and eigenvectors of the molecular dynamics propagator (or transfer operator) contain the essential information about the molecular thermodynamics and kinetics. This includes the stationary distribution, the metastable states, and state-to-state transition rates. Here, we present a variational approach for computing these dominant eigenvalues and eigenvectors. This approach is analogous the variational approach used for computing stationary states in quantum mechanics. A corresponding method of linear variation is formulated. It is shown that the matrices needed for the linear variation method are correlation matrices that can be estimated from simple MD simulations for a given basis set. The method proposed here is thus to first define a basis set able to capture the relevant conformational transitions, then compute the respective correlation matrices, and then to compute their dominant eigenvalues and eigenvectors, thus obtaining the key ingredients of the slow kinetics

Crystal structure of the dynamin tetramer

The mechanochemical protein dynamin is the prototype of the dynamin superfamily of large GTPases, which shape and remodel membranes in diverse cellular processes. Dynamin forms predominantly tetramers in the cytosol, which oligomerize at the neck of clathrin-coated vesicles to mediate constriction and subsequent scission of the membrane. Previous studies have described the architecture of dynamin dimers, but the molecular determinants for dynamin assembly and its regulation have remained unclear. Here we present the crystal structure of the human dynamin tetramer in the nucleotide-free state. Combining structural data with mutational studies, oligomerization measurements and Markov state models of molecular dynamics simulations, we suggest a mechanism by which oligomerization of dynamin is linked to the release of intramolecular autoinhibitory interactions. We elucidate how mutations that interfere with tetramer formation and autoinhibition can lead to the congenital muscle disorders Charcot-Marie-Tooth neuropathy and centronuclear myopathy, respectively. Notably, the bent shape of the tetramer explains how dynamin assembles into a right-handed helical oligomer of defined diameter, which has direct implications for its function in membrane constriction

Relação entre dinapenia, sarcopenia e mobilidade funcional em idosos frágeis institucionalizados

Introduction: Among the disabling events with advancing age, there is the Frail Elderly Syndrome (FES), resulting in a higher risk of falls, disability, hospitalization and even death. Objective: verify the relationship between dynapenia, sarcopenia and functional mobility of institutionalized frail elderly. Methods: A descriptive correlational study was conducted with 26 institutionalized elderly men and women with average 82,3 ±6 years. All participants had three or more fragile characteristics according to established criteria. Measuring instruments used as inclusion criteria were the Mini Mental State Examination and the Geriatric Depression Scale. As specific instruments were International Physical Activity Questionnaire, Timed Up and Go Test, handgrip dynamometer, handheld dynamometer to assess large muscle groups and the Lee equation to estimate the total muscle mass. Results: Functional mobility correlated significantly only with muscle strength measurements (handgrip r-0,50, upper limbs 0,59, lower limbs r-0.61 and the appendicular muscle strength, considering the four limbs r-0.63). Conclusion: Programs for prevention and treatment of FES depend on accurate clinical diagnosis. The accuracy of the evaluation of muscle strength is essential, and the use of dynamometry can make a decisive contribution for this purposeIntrodução: Dentre os eventos incapacitantes com o avanço da idade, destaca-se a Síndrome da Fragilidade do Idoso (SFI), implicando em maior risco de quedas, incapacidade, hospitalização e até mesmo a morte. Objetivo: verificar a relação entre dinapenia, sarcopenia e mobilidade funcional de idosos frágeis institucionalizados. Material e Métodos: Um estudo descritivo correlacional foi conduzido com 26 idosos institucionalizados de ambos os sexos com idade média de 82,3 ±6 anos. Todos os participantes apresentavam três ou mais características de fragilidade segundo critérios estabelecidos. Os instrumentos de medida utilizados como critérios de inclusão foram o Mini Exame do Estado Mental e a Escala de Depressão Geriátrica. Os instrumentos específicos foram o Questionário Internacional de Atividade Física, Timed Up and Go Test, dinamômetro de preensão manual, dinamômetro portátil para avaliar grandes grupos musculares e a equação de Lee para estimar da massa muscular total. Resultados: A mobilidade funcional correlacionou-se de forma significativa apenas com as medidas de força muscular (preensão manual r-0,50, membros superiores r-0,59, membros inferiores r-0,61 e a força muscular apendicular, considerando os quatro membros r-0,63). Conclusão: Programas de prevenção e tratamento da SFI dependem do preciso diagnóstico clínico. A acurácia da avaliação da força muscular é fundamental, e a utilização da dinamometria pode contribuir de forma decisiva para esta finalidad

The Free Energy Landscape of Small Molecule Unbinding

The spontaneous dissociation of six small ligands from the active site of FKBP (the FK506 binding protein) is investigated by explicit water molecular dynamics simulations and network analysis. The ligands have between four (dimethylsulphoxide) and eleven (5-diethylamino-2-pentanone) non-hydrogen atoms, and an affinity for FKBP ranging from 20 to 0.2 mM. The conformations of the FKBP/ligand complex saved along multiple trajectories (50 runs at 310 K for each ligand) are grouped according to a set of intermolecular distances into nodes of a network, and the direct transitions between them are the links. The network analysis reveals that the bound state consists of several subbasins, i.e., binding modes characterized by distinct intermolecular hydrogen bonds and hydrophobic contacts. The dissociation kinetics show a simple (i.e., single-exponential) time dependence because the unbinding barrier is much higher than the barriers between subbasins in the bound state. The unbinding transition state is made up of heterogeneous positions and orientations of the ligand in the FKBP active site, which correspond to multiple pathways of dissociation. For the six small ligands of FKBP, the weaker the binding affinity the closer to the bound state (along the intermolecular distance) are the transition state structures, which is a new manifestation of Hammond behavior. Experimental approaches to the study of fragment binding to proteins have limitations in temporal and spatial resolution. Our network analysis of the unbinding simulations of small inhibitors from an enzyme paints a clear picture of the free energy landscape (both thermodynamics and kinetics) of ligand unbinding

Best practices for Core Argo floats - part 1: getting started and data considerations

Argo floats have been deployed in the global ocean for over 20 years. The Core mission of the Argo program (Core Argo) has contributed well over 2 million profiles of salinity and temperature of the upper 2000 m of the water column for a variety of operational and scientific applications. Core Argo floats have evolved such that the program currently consists of more than eight types of Core Argo float, some of which belong to second or third generation developments, three unique satellite communication systems (Argos, Iridium and Beidou) and two types of Conductivity, Temperature and Depth (CTD) sensor systems (Seabird and RBR). This, together with a well-established data management system, delayed mode data quality control, FAIR and open data access, make the program a very successful ocean observing network. Here we present Part 1 of the Best Practices for Core Argo floats in terms of how users can get started in the program, recommended metadata parameters and the data management system. The objective is to encourage new and developing scientists, research teams and institutions to contribute to the OneArgo Program, specifically to the Core Argo mission. Only by leveraging sustained contributions from current Core Argo float groups with new and emerging Argo teams and users who are eager to get involved and are actively encouraged to do so, can the OneArgo initiative be realized. This paper presents a list of best practices to get started in the program, set up the recommended metadata, implement the data management system with the aim to encourage new scientists, countries and research teams to contribute to the OneArgo Program

Roadmap on Machine learning in electronic structure

AbstractIn recent years, we have been witnessing a paradigm shift in computational materials science. In fact, traditional methods, mostly developed in the second half of the XXth century, are being complemented, extended, and sometimes even completely replaced by faster, simpler, and often more accurate approaches. The new approaches, that we collectively label by machine learning, have their origins in the fields of informatics and artificial intelligence, but are making rapid inroads in all other branches of science. With this in mind, this Roadmap article, consisting of multiple contributions from experts across the field, discusses the use of machine learning in materials science, and share perspectives on current and future challenges in problems as diverse as the prediction of materials properties, the construction of force-fields, the development of exchange correlation functionals for density-functional theory, the solution of the many-body problem, and more. In spite of the already numerous and exciting success stories, we are just at the beginning of a long path that will reshape materials science for the many challenges of the XXIth century

Recent EUROfusion Achievements in Support of Computationally Demanding Multiscale Fusion Physics Simulations and Integrated Modeling

Integrated modeling (IM) of present experiments and future tokamak reactors requires the provision of computational resources and numerical tools capable of simulating multiscale spatial phenomena as well as fast transient events and relatively slow plasma evolution within a reasonably short computational time. Recent progress in the implementation of the new computational resources for fusion applications in Europe based on modern supercomputer technologies (supercomputer MARCONI-FUSION), in the optimization and speedup of the EU fusion-related first-principle codes, and in the development of a basis for physics codes/modules integration into a centrally maintained suite of IM tools achieved within the EUROfusion Consortium is presented. Physics phenomena that can now be reasonably modelled in various areas (core turbulence and magnetic reconnection, edge and scrape-off layer physics, radio-frequency heating and current drive, magnetohydrodynamic model, reflectometry simulations) following successful code optimizations and parallelization are briefly described. Development activities in support to IM are summarized. They include support to (1) the local deployment of the IM infrastructure and access to experimental data at various host sites, (2) the management of releases for sophisticated IM workflows involving a large number of components, and (3) the performance optimization of complex IM workflows.This work has been carried out within the framework of the EUROfusion Consortium and has received funding from the Euratom research and training programme 2014 to 2018 under grant agreement 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission or ITER.Peer ReviewedPostprint (published version

The role of C and N dopants incorporation in phase change materials

Phase change memory (PCM) technology is considered to be among the most promising alternatives to conventional technologies in embedded memories [1]. To allow operation at relatively high temperatures in embedded applications, it is crucial to improve the stability of the amorphous phase. Carbon and nitrogen doping have been shown to significantly increase the crystallization temperature [1-3]. Moreover, the high RESET current requirement [2], which is a limit to the scalability of GeTe and GST, can be reduced by the incorporation of a dopant element [4]. In this presentation we focus on correlating experimental results and ab initio simulations to understand the effect of C and N incorporation in GeTe and GST PCM devices. Understanding the effect of dopants on the change of electronic properties and the mechanisms of the phase transformation requires analysis of the local order and structure of the amorphous to crystalline phases. In this context, we demonstrate that carbon and nitrogen deeply affects the structure and the dynamical properties of the amorphous phase of GeTe. In particular, the inclusion of N and C dopant elements in GeTe has a drastic effect on the vibrational modes of GeTe therefore improving the stability of the glass. This effect goes with an increased mechanical rigidity explaining why these doped GeTe compounds have a higher crystallization temperature than the undoped ones. Finally we will explore, mainly by FTIR and XRD measurements, the effect of C and N dopants during the annealing of amorphous PCMaterials towards their crystalline phases. These results will be discussed in order to understand the origin of the differences of the doped PCMaterials amorphous phase stability (data retention) observed between full sheet materials and the materials integrated in PCM devices. [1] A. Fantini et al., 2010 IEEE International Electron Devices Meeting (IEDM), 2010, pp. 29.21.21-29.21.24. [2] G. Betti Beneventi et al., Solid-State Electronics, 65-66 (2011) 197-204. [3] V. Sousa et al., EPCOS 2011. [4] Q. Hubert et al., IMW 2012.A.R.C. Themoter

Effect of a mixed reality-based intervention on arm, hand, and finger function on chronic stroke

[EN] Background: Virtual and mixed reality systems have been suggested to promote motor recovery after stroke. Basing on the existing evidence on motor learning, we have developed a portable and low-cost mixed reality tabletop system that transforms a conventional table in a virtual environment for upper limb rehabilitation. The system allows intensive and customized training of a wide range of arm, hand, and finger movements and enables interaction with tangible objects, while providing audiovisual feedback of the participants' performance in gamified tasks. This study evaluates the clinical effectiveness and the acceptance of an experimental intervention with the system in chronic stroke survivors. Methods: Thirty individuals with stroke were included in a reversal (A-B-A) study. Phase A consisted of 30 sessions of conventional physical therapy. Phase B consisted of 30 training sessions with the experimental system. Both interventions involved flexion and extension of the elbow, wrist, and fingers, and grasping of different objects. Sessions were 45-min long and were administered three to five days a week. The body structures (Modified Ashworth Scale), functions (Motricity Index, Fugl-Meyer Assessment Scale), activities (Manual Function Test, Wolf Motor Function Test, Box and Blocks Test, Nine Hole Peg Test), and participation (Motor Activity Log) were assessed before and after each phase. Acceptance of the system was also assessed after phase B (System Usability Scale, Intrinsic Motivation Inventory). Results: Significant improvement was detected after the intervention with the system in the activity, both in arm function measured by the Wolf Motor Function Test (p < 0.01) and finger dexterity measured by the Box and Blocks Test (p < 0.01) and the Nine Hole Peg Test (p < 0.01); and participation (p < 0.01), which was maintained to the end of the study. The experimental system was reported as highly usable, enjoyable, and motivating. Conclusions: Our results support the clinical effectiveness of mixed reality interventions that satisfy the motor learning principles for upper limb rehabilitation in chronic stroke survivors. This characteristic, together with the low cost of the system, its portability, and its acceptance could promote the integration of these systems in the clinical practice as an alternative to more expensive systems, such as robotic instruments.The authors wish to thank the staff and patients of the Servicio de Neurorrehabilitación y Daño Cerebral de los Hospitales NISA for their involvement in the study. The authors also wish to thank the staff of LabHuman for their support in this project, especially Francisco Toledo and José Roda for their assistance. This study was funded in part by the Project TEREHA (IDI-20110844) and Project NeuroVR (TIN2013-44741-R) of the Ministerio de Economia y Competitividad of Spain, the Project Consolider-C (SEJ2006-14301/PSIC) of the Ministerio de Educacion y Ciencia of Spain, the "CIBER of Physiopathology of Obesity and Nutrition, an initiative of ISCIII", and the Excellence Research Program PROMETEO of the Conselleria de Educacion of Generalitat Valenciana (2008-157).Colomer Font, C.; Llorens Rodríguez, R.; Noé Sebastián, E.; Alcañiz Raya, ML. (2016). Effect of a mixed reality-based intervention on arm, hand, and finger function on chronic stroke. Journal of NeuroEngineering and Rehabilitation. 13:1-10. https://doi.org/10.1186/s12984-016-0153-6S11013Fregni F, Pascual-Leone A. Hand motor recovery after stroke: tuning the orchestra to improve hand motor function. Cogn Behav Neurol. 2006;19(1):21–33.Patten C, Condliffe EG, Dairaghi CA, Lum PS. 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