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Structural and chemical mechanisms governing stability of inorganic Janus nanotubes

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npj Computational Materials 2021年第1期7卷 380-387页

作者： felix T.bölle August E.G.Mikkelsen Kristian S.Thygesen Tejs Vegge Ivano E.Castelli Department of Energy Conversion and Storage Technical University of DenmarkKgs.LyngbyDenmark Department of Physics Technical University of DenmarkKgs.LyngbyDenmark

One-dimensional inorganic nanotubes hold promise for technological applications due to their distinct physical/chemical properties,but so far advancements have been hampered by difficulties in producing single-wall nanotubes with a well-defined *** this work we investigate,based on Density Functional Theory(DFT),the formation mechanism of 135 different inorganic nanotubes formed by the intrinsic self-rolling driving force found in asymmetric 2D Janus *** show that for isovalent Janus sheets,the lattice mismatch between inner and outer atomic layers is the driving force behind the nanotube formation,while in the non-isovalent case it is governed by the difference in chemical bond strength of the inner and outer layer leading to steric *** our pool of candidate structures we have identified more than 100 tubes with a preferred radius below 35Å,which we hypothesize can display distinctive properties compared to their parent 2D *** descriptors have been identified to accelerate the discovery of small-radius tubes and a bayesian regression approach has been implemented to assess the uncertainty in our predictions on the radius.

关键词： inorganic chemical radius

Application of the woodchuck animal model for the treatment of hepatitis b virus-induced liver cancer

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World Journal of Gastrointestinal Oncology 2021年第6期13卷 509-535页

作者： Manasa Suresh stephan Menne Department of Microbiology and Immunology Georgetown University Medical CenterWashingtonDC 20057United States

This review describes woodchucks chronically infected with the woodchuck hepatitis virus(WHV)as an animal model for hepatocarcinogenesis and treatment of primary liver cancer or hepatocellular carcinoma(HCC)induced by the hepatitis b virus(HbV).Since laboratory animal models susceptible to HbV infection are limited,woodchucks experimentally infected with WHV,a hepatitis virus closely related to HbV,are increasingly used to enhance our understanding of virus-host interactions,immune response,and liver disease progression.A correlation of severe liver pathogenesis with high-level viral replication and deficient antiviral immunity has been established,which are present during chronic infection after WHV inoculation of neonatal woodchucks for modeling vertical HbV transmission in *** in chronic carrier woodchucks develops 17 to 36 mo after neonatal WHV infection and involves liver tumors that are comparable in size,morphology,and molecular gene signature to those of HbV-infected ***,woodchucks with WHV-induced liver tumors have been used for the improvement of imaging and ablation techniques of human *** addition,drug efficacy studies in woodchucks with chronic WHV infection have revealed that prolonged treatment with nucleos(t)ide analogs,alone or in combination with other compounds,minimizes the risk of liver disease progression to *** recently,woodchucks have been utilized in the delineation of mechanisms involved in innate and adaptive immune responses against WHV during acute,self-limited and chronic *** interventions based on modulating the deficient host antiviral immunity have been explored in woodchucks for inducing functional cure in HbV-infected patients and for reducing or even delaying associated liver disease sequelae,including the onset of ***,woodchucks with chronic WHV infection constitute a well-characterized,fully immunocompetent animal model for HbV-induced liver cancer and for preclinical

关键词： Woodchuck Hepatitis b virus Chronic infection Liver disease Hepatocellular carcinoma Cancer treatment

The role of decomposition reactions in assessing first-principles predictions of solid stability

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npj Computational Materials 2019年第1期5卷 1120-1128页

作者： Christopher J.bartel Alan W.Weimer stephan Lany Charles b.Musgrave Aaron M.Holder Department of Chemical and biological Engineering University of ColoradoBoulderCO 80309USA National Renewable Energy Laboratory GoldenCO 80401USA Department of Chemistry University of ColoradoBoulderCO 80309USA

The performance of density functional theory approximations for predicting materials thermodynamics is typically assessed by comparing calculated and experimentally determined enthalpies of formation from elemental phases,ΔH_(f).However,a compound competes thermodynamically with both other compounds and their constituent elemental forms,and thus,the enthalpies of the decomposition reactions to these competing phases,ΔH_(d),determine thermodynamic *** evaluated the phase diagrams for 56,791 compounds to classify decomposition reactions into three types:*** that produce elemental phases,*** that produce compounds,and *** that produce *** analysis shows that the decomposition into elemental forms is rarely the competing reaction that determines compound stability and that approximately two-thirds of decomposition reactions involve no elemental *** experimentally reported formation enthalpies for 1012 solid compounds,we assess the accuracy of the generalized gradient approximation(GGA)(PbE)and meta-GGA(SCAN)density functionals for predicting compound *** 646 decomposition reactions that are not trivially the formation reaction,PbE(mean absolute difference between theory and experiment(MAD)=70 meV/atom)and SCAN(MAD=59 meV/atom)perform similarly,and commonly employed correction schemes using fitted elemental reference energies make only a negligible improvement(~2 meV/atom).Furthermore,for 231 reactions involving only compounds(Type 2),the agreement between SCAN,PbE,and experiment is within~35 meV/atom and is thus comparable to the magnitude of experimental uncertainty.

关键词： stability stability solid

Theoretical study on decay of the 4d core-excited states of Cs Ⅲ

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Chinese Physics b 2008年第6期17卷 2033-2039页

作者：丁晓彬董晨钟 stephan Fritzschec College of Physics and Electronic Engineering Northwest Normal University Center of Theoretical Nuclear Physics National Laboratory of Heavy-Ion Accelerator of Lanzhou Department of Physics University of Kassel Heinrich-Plett-Strαβe 40 D-34132 Kassel Germany

In a recent XUV photoabsorption spectrum of Cs Ⅲ ions by Cummings and O＇Sullivan [2001 J. Phys. b 34 199], rather large linewidths were found for the 4d^95s^25p^6 - 4d^105s^25p^5 transition which are quite in disagreement with corresponding quasi-relativistic multiconfiguration Hartree Fock （MCHF） calculation. In the present work, a detailed multiconfiguration Dirac-Fock study has been carried out to explore this discrepancy. Owing to the detailed consideration of electron correlation effects, some ‘forbidden＇ Auger decay channels, such as 4d^105s^25p^35d and 4d^105s^05p^6, would become ‘open＇. As a result, remarkable improvement of the linewidths has been obtained in our calculation. Furthermore, the theoretical Auger spectrum of the 4d^ 95s^25p^6 core-excited states of Cs Ⅲ ions is Riven in the present work.

关键词： correlation effects linewidth Auger decay

Anuran forelimb muscle tendinous structures and their relationship with locomotor modes and habitat use

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Current Zoology 2019年第5期65卷 599-608页

作者： Silvia DE OLIVEIRA-LAGOA felix b.CRUZ Debora L.Moreno AZOCAR Esteban O.LAVILLA Virginia AbDALA Facultad de Ciencias Exactas y Naturales-Universidad Nacional de Asuncion San LorenzoParaguay Instituto de Investigaciones en biodiversidad y Medioambiente INIbIOMA(CONICET-UNCOMA)Quintral bariloche Rio NegroArgentina Instituto de Herpetologia UEL(Fundacion Miguel Lillo-CONICET)TucumanArgentina dlnstituto de biodiversidad Neotropical(UNT-CONICET)Horco Molle s/n Yerba buena Tucuman.Catedra de Biologia GeneralFacultad de Ciencias NaturalesUNXTucumanArgentina

The interaction between organisms and their environment is central in functional *** in habitat usage may imply divergent morphology of locomotor systems;thus,detecting which morphological traits are conservative across lineages and which ones vary under environmental pressure is important in evolutionary *** studied internal and external morphology in 28 species of Neotropical *** aim was to determine if internal morphology(muscle and tendons)shows lower phylogenetic signal than external *** addition,we wanted to know if morphology varies in relation to the habitat use and if there are different functional *** found differences in the degree of phylogenetic signal on the groups of ***,postaxial regions of the forelimb are evolutionarily more labile than the preaxial *** plots show that arboreal(jumpers and graspers)and swimmer frogs cluster based on length of fingers and the lack of sesamoid,also reflected by the use of *** functional clusters are also related to *** and flexor plate dimensions together with digit tendons showed to be important to discriminate functional groups as well as use of habitat *** results allow us to identify a"grasping syndrome"in the hand of these frogs,where palmar sesamoid and flexor plate are absent and a third metacarpal with a bony knob are ***,a lighter skeleton,long fingers and a prensile hand may be key for arboreality.

关键词： comparative analyses ecomorphology neotropical frogs function habits phylogeny

Pazopanib-induced posterior reversible encephalopathy syndrome with possible syndrome of inappropriate secretion of antidiuretic hormone: an incidental or pathophysiological association?

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Neural Regeneration Research 2020年第6期15卷 1166-1168页

作者： Jonathan Wong So bérenger Largeau Frédérique beau-Salinas stephan Ehrmann Christophe Magni Jérome Meunier CHR d’Orléans Service d’Oncologie MédicaleOrléansFrance CHRU de Tours Centre d’Investigation Clinique-CIC INSERM 1415ToursFrance CHRU de Tours Service de PharmacosurveillanceCentre Régional de Pharmacovigilance Centre-Val de LoireToursFrance Universitéde Tours INSERMCentre d’étude des pathologies respiratoires(CEPR)-UMR 1100CHRU de ToursService de Médecine Intensive RéanimationCIC INSERM 1415réseau CRICS-TRIGGERSEPToursFrance CHR d’Orléans Service de NeuroradiologieOrléansFrance

Introduction:Pazopanib is an oral protein kinase inhibitor(PKI)that targets vascular endothelial growth factor(VEGF)receptors,fibroblastic growth factor receptors,platelet-derived growth factor receptors,and stem cell factor that inhibits VEGF-induced cellular *** is approved for use in advanced renal cell carcinoma and subtypes of advanced soft-tissue sarcoma(Deguchi et al.,2018).Major adverse drug reactions of pazopanib include hypertension,high-grade hyponatremia and posterior reversible encephalopathy syndrome(PRES)(berardi et al.,2016;Deguchi et al.,2018).In clinical trials,few investigations have been conducted to determine the aetiology of PKI-associated hyponatremia,the mechanism remains therefore *** rare cases of PKI-induced syndrome of inappropriate secretion of antidiuretic hormone(SIADH)(Largeau et al.,2019),and none with pazopanib,have been *** is a clinical and radiological entity where a bilateral white matter oedema,occurring predominantly in the posterior occipital and parietal lobes,is associated with several neurologic ***,a recent review suggests that SIADH could be a symptom of PRES(Largeau et al.,2019).To our knowledge,this is the first case published where pazopanib-induced PRES occurs contemporaneously with possible SIADH.

关键词： al. SIADH antidiuretic

Argon-seeded plasma exposure and oxidation performance of tungsten-chromium-yttrium smart alloys

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Tungsten 2019年第2期1卷 159-168页

作者： Janina Schmitz Andrey M.Litnovsky felix Klein Xiaoyue Tan Uwe breuer Marcin Rasinski stephan Ertmer Arkadi Kreter Jesus Gonzalez-Julian Martin bram Jan Willem Coenen Christian Linsmeier Forschungszentrum Juelich GmbH Institut fuer Energie-und Klimaforschung52425 JuelichGermany Department of Applied Physics Ghent University9000 GhentBelgium School of Materials Science and Engineering Hefei University of TechnologyHefei 230009China Forschungszentrum Juelich GmbH Institut fuer Engineering und Analytik52425 JuelichGermany

Tungsten-chromium-yttrium(WCrY)smart alloys are foreseen as the first wall material for future fusion devices such as Demonstration Power Plant(DEMO).While suppressing W oxidation during accidental conditions,they should behave like pure W during plasma operation due to preferential sputtering of the lighter alloying elements Cr,Y,and W enrichment of the *** this paper,the erosion performance of WCrY and W samples simultaneously exposed to deuterium(D)plasma with the addition of 1%of the projectile ions being argon(Ar)ions at an ion energy of 120 eV is *** reference to the previous experiments at 120 eV in pure D plasma,the erosion for both WCrY and W is enhanced by a factor of~*** Ar to the D plasma suppresses significant W enrichment previously found for pure D *** investigate the impact of the plasma exposure onto the oxidation performance,plasma-exposed and non-exposed reference samples were oxidised in a dry *** show,on the one hand,that the oxida-tion suppression of WCrY in comparison to pure W is preserved during the plasma *** the other hand,it becomes evident that edge effects imposed by the geometry of the samples used in plasma experiments play a significant role for the oxidation behaviour.

关键词： Tungsten-based alloys Plasma-facing material Smart alloys DEMO

Quantum Transport Properties of Chemically Functionalized Long Semiconducting Carbon Nanotubes

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Nano Research 2010年第4期3卷 288-295页

作者： Alejandro Lopez-bezanilla Xavier blase stephan Roche Commissariat a l’Energie Atomique 38054 Grenoble CedexFrance Institut Néel CNRS and UniversitéJoseph FourierB.P.16638042 Grenoble Cedex 09France CIN2(CSIC-ICN)barcelona Campus UABE-08193 BellaterraSpain

We present a first-principles study of the electronic transport properties of micrometer long semiconducting carbon nanotubes randomly covered with carbene functional groups. Whereas prior studies suggested that metallic tubes are hardly affected by such addends, we show here that the conductance of semiconducting tubes with standard diameter is, on the contrary, severely damaged. The configurational-averaged conductance as a function of tube diameter, with a coverage of up to one hundred molecules, is extracted. Our results indicate that the search for a conductance-preserving covalent functionalization route remains a challenging issue.

关键词： Nanotubes functionalization carbene electronic transport

MicroProteins:Expanding functions and novel modes of regulation

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Molecular Plant 2021年第5期14卷 705-707页

作者： Kaushal Kumar bhati Ulla Dolde stephan Wenkel Louvain Institute of biomolecular Sciences Catholic University of LouvainLouvain la Neuve 1348Belgium Plant Science Research Laboratory(LRSV) UMR5546 CNRS/Universite Toulouse 331320 Castanet-TolosanFrance Copenhagen Plant Science Centre Department of Plant&Environmental SciencesUniversity of CopenhagenThorvaldsensvej 401871 Frederiksberg CDenmark

MicroProteins are small,5-15-kDa single-domain proteins that are evolutionarily related to multi-domain proteins with sequence homology(Eguen et al.,2015).The single domain of microProteins is often a protein-protein interaction(PPI)-domain,through which they can interact with their multi-domain protein targets(Figure 1).The first experimental insight that microProteins exist and how they act came from the identification of the regulatory feedback mechanism of class III homeodomain-leucine zipper(HD-ZIPIII)transcription factors by LITTLE ZIPPER(ZPR)microProteins(Wenkel et al.,2007;Kim et al.,2008).In Arabidopsis,the LITTLE ZIPPER microProtein family consists of four members(ZPR1-4)containing only a leucine zipper *** HD-ZIPIII transcription factor REVOLUTA directly transcriptionally upregu-lates multiple ZPR *** proteins physically interact with their HD-ZIPIII targets and suppress their DNA binding ability.

关键词： domain. Figure insight