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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

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

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

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

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

Overlap of concurrent extrahepatic autoimmune diseases is associated with milder disease severity of newly diagnosed autoimmune hepatitis

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Hepatobiliary & Pancreatic Diseases International 2021年第1期20卷 21-27页

作者： Tobias Mühling Helmut Rohrbach Wolfgang Schepp felix Gundling Department of Gastroenterology Internal Medicine ⅡUniversity of WürzburgWürzburgGermany Department of Pathology Academic Teaching Hospital BogenhausenTechnical University of MunichMunich 81925Germany Department of Gastroenterology Hepatology and Gastrointestinal OncologyAcademic Teaching Hospital BogenhausenTechnical University of MunichMunich 81925Germany Department of Internal Medicine Division of GastroenterologyGastrointestinal Oncology and DiabetologyKemperhof KoblenzKoblenzGermany

background:Concurrent extrahepatic autoimmune disorders(CEHAID)are frequently observed in autoimmune hepatitis(AIH).It is not clear whether there is any prognostic significance of CEHAID on *** aim of this study was to examine the prognostic impact of CEHAID and the correlation with the disease severity of ***:This study included 65 hospitalized subjects who fulfilled the accepted criteria for AIH during an 8-year period(2009–2016).All records were manually screened for presence of associated autoimmune *** severity of AIH was assessed by liver laboratory tests including the ratio of aspartate aminotransferase to alanine aminotransferase(AST/ALT)and liver ***:Among the enrolled patients,52(80%)were female(median age 61 years,IQR 45–75).Fifty-six(86.2%)were classified as type-1 *** 26(40%)patients at least one additional extrahepatic autoimmune disease was ***-four subjects were referred to our hospital because of acute presentation of AIH(supposed by an acute elevation of hepatic enzymes)for subsequent liver biopsy resulting in initial diagnosis of *** group was stratified into 3 subgroups:(A)AIH alone(n=14);(b)overlap with primary biliary cirrhosis(PbC)/primary sclerosing cholangitis(PSC)(n=11);and(C)with CEHAID(n=9).AST/ALT ratio was the lowest in subgroup C(median 0.64,IQR 0.51–0.94;P=0.023),compared to subgroup A(median 0.91,IQR 0.66–1.10)and subgroup b(median 1.10,IQR 0.89–1.36).Patients with AIH alone showed a trend to the highest grade of fibrosis(mean 2.3;95%CI:1.5–3.0)with no statistical significance compared to subjects with CEHAID(lowest grade of fibrosis;mean 1.5;95%CI:0.2–2.8;P=0.380)whereas the ongoing inflammation was ***:AST/ALT ratio and extent of fibrosis were lower in subjects with AIH and CEHAID,compared to subjects with only ***,the occurrence of CEHAID might be a predictor for lower disease severity of newly diagnosed acute onset AIH,possibly caused by an e

关键词： Autoimmune hepatitis Concurrent extrahepatic autoimmune disease Serum aminotransferase activities

International Healthcare Terminologies for Morbidity New Era: SNOMED and ICD11

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Journal of biosciences and Medicines 2024年第8期12卷 357-368页

作者： Jean Marie Rodrigues Constant Kone Michel babri béatrice Trombert Universit Jean Monnet Saint Etienne France felix Houphout boigny National Polytechnic Institute Yamoussoukro Cote dIvoire

The Information Technology (IT) developments have changed the use of Healthcare terminologies from paper-based mortality statistics with the WHO international classifications of diseases (ICD) to the IT-based morbidity implementations for instance for Casemix-based healthcare funding and managing systems. This higher level of granularity is worldwide spread under the umbrella of several national modifications named ICD10 XM. These developments have met the increased use of the International Clinical Reference Terminology named SNOMED. When the updating of WHO ICD10 to WHO ICD11 was decided a merging was envisaged and a WHO SNOMED CT common work proposed a methodology to create a common formal ontology between the 11th version of the WHO International Classification of Diseases and Health Problems (ICD) and the most used in the world clinical terminology named Systematized Nomenclature of Human and Veterinary Medicine - Clinical Terms (SCT). The present work follows this unachieved work and aims to develop a SNOMED-based formal ontology for ICD11 chapter 1 using the textual definitions of ICD11 codes which is a completely new character of ICD and the ontology tools provided by SCT in the publicly available SNOMED browser. There are two key results: the lexical alignment is complete and the ontology alignment is incomplete with the validated SNOMED concept model can be completed with not yet validated attributes and values of the SNOMED Compositional Grammar. The work opens a new era for the seamless use of both international terminologies for morbidity for instance for DRG/Casemix and clinical management use. The main limitation is that it is restricted to 1 out of 26 chapters of ICD11.

关键词： Lexical Alignment Semantic Interoperability Ontology SNOMED Concept Model ICD-11 SNOMED CT

Translational research in pancreatic ductal adenocarcinoma: current evidence and future concepts

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World Journal of Gastroenterology 2014年第31期20卷 10769-10777页

作者： stephan Kruger Michael Haas Steffen Ormanns Sibylle bchmann Jens T Siveke Thomas Kirchner Volker Heinemann Stefan boeck Department of Internal Medicine Ⅲ and Comprehensive Cancer Center Klinikum Grosshadern Ludwig-Maximilians-University of Munich Department of Pathology Ludwig-Maximilians-University of Munich Department of Internal Medicine Ⅱ Klinikum Rechts der Isar Technical University of Munich

Pancreatic ductal adenocarcinoma(PDA) is one of the major causes for cancer death worldwide. Treatment of metastatic disease remains challenging as only certain patients benefit from advances made with the intensified chemotherapy regimen folinic acid, irinotecan and oxaliplatin, the epidermal growth factor receptor inhibitor erlotinib or the recently FDA-approved nab-paclitaxel. Up to date, no established approach for prediction of treatment response or specific treatment allocation exists. Translational research was able to identify a number of potential biomarkers that might help to improve the dismal prognosis of PDA by facilitating upfront treatment allocation. This topic highlight is focused on current evidence on potential biomarkers for tumor biology, prognosis and prediction of treatment efficacy.

关键词： biomarker Erlotinib Gemcitabine Human equilibrative nucleoside transporter 1 KRAS Nab-paclitaxel p53 Pancreatic cancer SMAD4 SPARC

Undifferentiated carcinoma with osteoclast-like giant cells of the pancreas mimicking pancreatic pseudocyst

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Hepatobiliary & Pancreatic Diseases International 2022年第4期21卷 403-405页

作者： Emina Talakic Jasminka Igrec Ann-Katrin Kaufmann-bühler Elmar Janek Sygulla stephan Peter Schemmer Michael Fuchsjager Division of General Radiology Department of RadiologyMedical University of GrazGrazAustria Diagnostic and Research Institute of Pathology Medical University of GrazGrazAustria General Visceral and Transplant SurgeryDepartment of SurgeryMedical University of GrazGrazAustria

To the Editor:Undifferentiated carcinoma with osteoclast-like giant cells(UCOGC)is one of eight histological subtypes of pancreatic ductal adenocarcinoma(PDAC)according to the 2019 WHO classification[1].It accounts for<1%of exocrine pancreatic *** rare variant occurs in slightly younger patients than conventional PDAC,with a slight female predominance(male:female,7:10).

关键词： differentiated pancreas female