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Common workflows for computing material properties using different quantum engines

npj Computational Materials 2021年第1期7卷 1202-1213页

作者： Sebastiaan P.Huber Emanuele Bosoni Marnik Bercx Jens Bröder Augustin Degomme Vladimir Dikan Kristjan Eimre Espen Flage-Larsen Alberto Garcia Luigi Genovese Dominik Gresch Conrad Johnston guido petretto Samuel Poncé Gian-Marco Rignanese Christopher J.Sewell Berend Smit Vasily Tseplyaev Martin Uhrin Daniel Wortmann Aliaksandr V.Yakutovich Austin Zadoks Pezhman Zarabadi-Poor Bonan Zhu Nicola Marzari Giovanni Pizzi Theory and Simulation of Materials(THEOS)and National Centre for Computational Design and Discovery of Novel Materials(MARVEL) École Polytechnique Fédérale de LausanneLausanneSwitzerland Institut de Ciència de Materials de Barcelona ICMAB-CSICBellaterraSpain Peter Grünberg Institut and Institute for Advanced Simulation Forschungszentrum JülichJülichGermany Department of Physics RWTH Aachen UniversityAachenGermany CEA IRIG-MEM-L_SimUniv.Grenoble-AlpesGrenobleFrance Nanotech@surfaces Laboratory Swiss Federal Laboratories for Materials Science and Technology(Empa)DübendorfSwitzerland SINTEF Industry Materials PhysicsOsloNorway Department of Physics University of OsloOsloNorway Microsoft Station Q University of CaliforniaSanta BarbaraCAUSA Atomistic Simulation Centre School of Mathematics and PhysicsQueen’s University BelfastBelfastUK UCLouvain Institut de la Matière Condensée et des Nanosciences(IMCN)Louvain-la-NeuveBelgium Laboratory of Molecular Simulation(LSMO) Institut des sciences et ingénierie chimiques(ISIC)École Polytechnique Fédérale de Lausanne(EPFL)ValaisSionSwitzerland Department of Chemistry Claverton DownUniversity of BathBathUK The Faraday Institution DidcotUK Department of Chemistry University College LondonLondonUK

The prediction of material properties based on density-functional theory has become routinely common,thanks,in part,to the steady increase in the number and robustness of available simulation *** plurality of codes and methods is both a boon and a *** providing great opportunities for cross-verification,these packages adopt different methods,algorithms,and paradigms,making it challenging to choose,master,and efficiently use *** demonstrate how developing common interfaces for workflows that automatically compute material properties greatly simplifies interoperability and *** introduce design rules for reusable,code-agnostic,workflow interfaces to compute well-defined material properties,which we implement for eleven quantum engines and use to compute various material *** implementation encodes carefully selected simulation parameters and workflow logic,making the implementer’s expertise of the quantum engine directly available to *** workflows are made available as open-source and full reproducibility of the workflows is guaranteed through the use of the AiiDA infrastructure.

关键词： quantum routine material

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Deciphering the transcriptomic signature of synaptic activity

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Neural Regeneration Research 2022年第1期17卷 82-84页

作者： guido Hermey Institute for Molecular and Cellular Cognition Center for Molecular Neurobiology HamburgUniversity Medical Center Hamburg-EppendorfHamburgGermany

Neurons undergo activity-dependent changes in their molecular composition and structure in order to regulate cellular processes such as dendritic growth,synapse elimination,spine maturation and synaptic *** synaptic plasticity plays an important role during a critical period in brain development and contributes to sensory adaptation and to learning and memory in the mature nervous *** dysregulation underlies a number of pathological processes in psychiatric and neurodegenerative disorders,such as addiction.

关键词： strength. signature elimination

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Lectures on Wonderful Varieties

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Acta Mathematica Sinica,English Series 2018年第3期34卷 417-438页

作者： guido PEZZINI Dipartimento di Matematica "guido Castelnuovo" "Sapienza" Università di Roma

These notes are an introduction to wonderful varieties. We discuss some general results on their geometry, their role in the theory of spherical varieties, several aspects of the combinatorics arising from these varie... 详细信息

关键词： Wonderful varieties spherical varieties reductive groups

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Converging links between adult-onset neurodegenerative Alzheimer’s disease and early life neurodegenerative neuronal ceroid lipofuscinosis?

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Neural Regeneration Research 2023年第7期18卷 1463-1471页

作者： Marcel Klein guido Hermey Institute for Molecular and Cellular Cognition Center for Molecular Neurobiology HamburgUniversity Medical Center Hamburg-EppendorfHamburgGermany

Evidence from genetics and from analyzing cellular and animal models have converged to suggest links between neurodegenerative disorders of early and late ***,we summarize emerging links between the most common late life neurodegenerative disease,Alzheimer’s disease,and the most common early life neurodegenerative diseases,neuronal ceroid *** studies reported an overlap of clinically diagnosed Alzheimer’s disease and mutations in genes known to cause neuronal ceroid *** data strongly suggest dysfunction of intracellular trafficking mechanisms and the autophagy-endolysosome system in both types of neurodegenerative *** suggests shared cytopathological processes underlying these different types of neurodegenerative diseases.A better understanding of the common mechanisms underlying the different diseases is important as this might lead to the identification of novel targets for therapeutic concepts,the transfer of therapeutic strategies from one disease to the other and therapeutic approaches tailored to patients with specific ***,we review dysfunctions of the endolysosomal autophagy pathway in Alzheimer’s disease and neuronal ceroid lipofuscinoses and summarize emerging etiologic and genetic overlaps.

关键词： Alzheimer’s disease autophagy Batten disease CLN3 disease dementia endosome lysosome neurodegeneration neuronal ceroid lipofuscinosis presenilin

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1991-2020 climate normal in the European Alps:focus on high-elevation environments

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Journal of Mountain Science 2023年第8期20卷 2149-2163页

作者： NIGRELLI guido CHIARLE Marta Istituto di Ricerca per la Protezione Idrogeologica Consiglio Nazionale delle RicercheTorino 10135Italy

Alps are an important geographical area of the European continent and,in this area,temperature increase is most ***,the 1991-2020 climate normal in the Alps has still not been thoroughly *** to fill this gap with a focus on high-elevation environments,minimum and maximum daily air temperature acquired by 23 automatic weather station were *** results show that the mean annual values of minimum and maximum temperature for the 1991-2020 climate normal in the Alps are-2.4℃ and 4.4℃,respectively,with a warming rate of 0.5℃/10 *** mean annual temperature comparison between 1961-1990 and 1971-2000,1961-1990 and 1981-2010,1961-1990 and 1991-2020 climate normal show an increase of 0.3℃,0.5℃ and 0.9℃,*** results also confirm that seasonal and annual temperatures are rising through the whole Alpine arc,mainly in summer and *** work highlights that annual minimum and maximum temperature do not seem to be affected by a positive elevation-dependent ***,a positive elevation-dependent warming in the maximum values of the annual minimum temperature was *** anthropogenic emissions maintain the trend of the last decades,the expected mean annual temperature of the 2001-2030 climate normal is-0.2℃,with an increase of 0.5℃ if compared to the 1991-2020 climate normal and with an increase of 1.5℃ if compared to the 1961-1990 climate *** study highlights the warming rate that is now present in the European Alps,provides indications on the warming rate that will occur in the coming years and highlights the importance of carrying out investigations that consider not only the last 30-year climate normal,but also the most recent 30-year climate normal by comparing them with each other.

关键词： Air temperature trend Climate normal Climate change High mountain climate Alps

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Evolution of temperature indices in the periglacial environment of the European Alps in the period 1990-2019

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Journal of Mountain Science 2021年第11期18卷 2842-2853页

作者： NIGRELLI guido CHIARLE Marta National Research Council Research Institute for Geo-hydrological ProtectionStrada delle Cacce73–TorinoItaly

Air temperature in the European Alps shows warming over recent decades at an average rate of 0.3℃/10 years,therebyoutpacing the global warming rate of 0.2℃/10 *** periglacial environment of the Alps is particularly important for several aspects(*** production,tourism,natural hazards,indicator of global warming).However,there is a lack of specific and updated studies relating to temperature change in this *** order to fill this gap,the recent temperature trends in the periglacial environment of the Alps were ***/maximum/minimum daily air temperatures recorded by 14 land-based meteorological stations were used,and the temperature indices for the period 1990-2019 were *** periglacial environment of the Alps showed a warming rate of 0.4℃/10 years,0.6℃/10 years and 0.8℃/10 years for the mean/maximum/minimum temperatures,*** warming rates are higher than that observed for the entire Alpine *** 2050 many glaciers of the Alps below 3000 m altitude are expected to be extinct,and all the areas previously occupied by glaciers will become *** order to manage and adapt to these changes,more in-depth climate analyses are *** is necessary for all the mountainous areas of the world,which are undergoing similar changes.

关键词： Mountain climate Cryosphere Climate change Extreme temperature Air temperature trend

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Analysis on parallel implementations of fixed-complexity sphere decoder

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Science China(Information Sciences) 2013年第4期56卷 155-165页

作者： WU Bin MASERA guido VLSI Lab Dipartimento di ElettronicaPolitecnico di TorinoTorino 10129Italy

Sphere decoders are widely investigated for the implementation of multiple-input multiple-output(MIMO) *** a large number of sphere decoding algorithms,the fixed-complexity sphere decoder(FSD) exhibits remarkable advantages in terms of constant throughput and high flexibility of parallel *** this paper,we present a four-nodes-per-cycle parallel FSD architecture with balanced performance and hardware complexity,and several examples of VLSI implementation for different types of modulation and both real and complex signal *** aspects and architecture details are analyzed in order to present a hardware-level perspective of the FSD *** a variety of performance-complexity trade-offs are *** implementation results show that the proposed parallel FSD architecture is highly efficient and flexible,especially in the complex signal model.

关键词： MIMO detection fixed-complexity sphere decoder parallel architecture VLSI implementation

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Fast inactivation of microbes and degradation of organic compounds dissolved in water by thermal plasma

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Plasma Science and Technology 2018年第8期20卷 82-88页

作者： Ahmed Rida GALALY guido VAN OOST Department of Physics Faculty of Science Beni-Suef University Egypt Department of Engineering Science Faculty of Community Umm Al_Qura University KSA Department of Applied Physics Ghent University Technicum B4 B-9000 Ghent Belgium National Research Nuclear University 'MEPHI' Moscow Russia

The multifunctionality and the advantages of thermal plasma for the fast inactivation of viable cells and degradation of organic compounds dissolved in waste water are presented.A complete bacterial inactivation process was observed and studied using a thermal plasma treatment source with very short application times,in particular for Staphylococcus aureus bundle spore *** survival curves and analyses of the experimental data of the initial and final densities of *** bacteria show a dramatic inhibitory effect of the plasma discharge on the residual bacteria survival *** the exposure time increased,the inactivation process rate increased for direct exposure more than it did for indirect *** evaluation of direct and indirect exposure was based on the analysis of the ultraviolet spectrum from the absorbance spectra of the organic compound dye called benzene sulfonate（C（16）H（11）N2Na O4S）and of viable cells called *** compounds were degraded and viable cells were killed in a short time by thermal ***,analyses of total carbon,total organic carbon,and total inorganic carbon showed a fast decrease in organically bound carbon,however,this was not as fast as the absorbance spectra revealed by the exposure time increasing more for direct exposure than indirect *** 100 s of exposure to the organic compound dye the removal had a maximun of 40%for samples with indirect exposure to the plasma and a maximum of 90%for samples with the direct *** both samples,where some organic contaminants still remained in treated water,four electrolytes（KCl,Na Cl,Na2SO4,and CH3COONa）were added to be effective for complete sterilization,reaching a purity of 100%.A proposal is made for an optimized thermal plasma water purification system（TPWPS）to improve fast inactivation of microbes and the degradation of organic compounds dissolved in water（especially for direct exposure rather than indirect exposure）using a hybrid plasma to

关键词： water treatment thermal plasma direct and indirect exposure degradation of organic compounds inactivation of microbes

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Intracellular sorting pathways of the amyloid precursor protein provide novel neuroprotective strategies

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Neural Regeneration Research 2015年第11期10卷 1727-1728页

作者： guido Hermey Institute for Molecular and Cellular Cognition Center for Molecular Neurobiology Hamburg University Medical Center Hamburg-Eppendorf

Alzheimer＇s disease（AD）is the most common cause of senile *** is characterized by the formation of plaques mainly composed of the amyloid-beta peptide（Aβ）.Diverse lines of evidence support the notion that accumulation of Aβis a primary cause of AD pathogenesis（Huang and Mucke,2012）.Amyloid precusor protein（APP）processing is dependent on its subcelluar trafficking pathway：Aβis derived from APP by proteolyric processing.

关键词： APP Intracellular sorting pathways of the amyloid precursor protein provide novel neuroprotective strategies CS

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Environmental and economic vision of plasma treatment of waste in Makkah

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Plasma Science and Technology 2017年第10期19卷 60-69页

作者： Ahmed RIDA GALALY guido VAN OOST Department of Physics Faculty of Science Beni-Suef University Department of Environment and Health Research the custodian of the two holy mosques institute for Hajjand Umrah research Umm Al-Qura University Department of Applied Physics Ghent University National Research Nuclear University ‘MEPHI'

An environmental and economic assessment of the development of a plasma-chemical reactor equipped with plasma torches for the environmentally friendly treatment of waste streams by plasma is outlined with a view to the chemical and energetic valorization of the sustainability in the Kingdom of Saudi Arabia（KSA）. This is especially applicable in the pilgrimage season in the city of Makkah, which is a major challenge since the amount of waste was estimated at about 750 thousand tons through Arabic Year 1435 H（2015）, and is growing at a rate of 3%–5% annually. According to statistics, the value of waste in Saudi Arabia ranges between 8 and 9 billion EUR. The Plasma-Treatment Project（PTP） encompasses the direct plasma treatment of all types of waste（from source and landfill）, as well as an environmental vision and economic evaluation of the use of the gas produced for fuel and electricity production in KSA, especially in the pilgrimage season in the holy city Makkah. The electrical power required for the plasmatreatment process is estimated at 5000 kW（2000 kW used for the operation of the system and 3000 kW sold）, taking into account the fact that：（1） the processing capacity of solid waste is 100 tons per day（2） and the sale of electricity amounts to 23.8 MW at 0.18 EUR per kWh.（3） The profit from the sale of electricity per year is estimated at 3.27 million EUR and the estimated profit of solid-waste treatment amounts to 6 million EUR per year and（4） the gross profit per ton of solid waste totals 8 million EUR per year. The present article introduces the first stage of the PTP, in Makkah in the pilgrimage season, which consists of five stages：（1） study and treatment of waste streams,（2） slaughterhouse waste treatment,（3） treatment of refuse-derived fuel,（4）treatment of car tires and（5） treatment of slag（the fifth stage associated with each stage from the four previous stages）.

关键词： waste streams plasma treatment energy recovery cost and profit Makkah

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