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Exploitation of symmetr. in per.odic Self-Consistent-Field ab initio calculations: application to lar.e thr.e-dimensional compounds

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Science China Chemistr. 2014年第10期57卷 1418-1426页

作者： de la PIEr.E Mar.o Or.ANDO r.ber.o FEr.ABONE Matteo ZICOVICH-WILSON Claudio M. DOVESI r.ber.o Dipar.imento di Chimica Università di Torino and NIS Nanostructured Interfaces and Surfaces Centre of Excellence Via P. Giuria 7 10125 Torino Italy Nanochemistr. r.sear.h Institute Department of Chemistry Curtin University GPO Box U1987 Perth WA 6845 Australia Facultad de Ciencias Universidad Autónoma del Estado de Morelos Av. Universidad 1001 Col. Chamilpa 62209 Cuernavaca (Morelos) Mexico

Symmetr. can dr.matically r.duce the computational cost （r.nning time and memor. allocation） of Self-Consistent-Field ab initio calculations for.cr.stalline systems. Cr.cial for.r.nning time is use of symmetr. in the evaluation of one- and two-electr.n integr.ls, diagonalization of the Fock matr.x at selected points in r.cipr.cal space, r.constr.ction of the density matr.x. As r.gar.s memor. allocation, full squar. matr.ces （over.ap, Fock and density） in the Atomic Or.ital （AO） basis ar. avoided and a dir.ct tr.nsfor.ation fr.m the packed AO to the SACO （Symmetr. Adapted Cr.stalline Or.ital） basis is per. for.ed, so that the lar.est matr.x to be handled has the size of the lar.est sub-block in the latter.basis. We her. illustr.te the effectiveness of this scheme, following r.cent advancements in the Cr.STAL code, concer.ing memor. allocation and dir.ct basis set tr.nsfor.ation. Quantitative examples ar. given for.lar.e unit cell systems, such as zeolites （all-silica faujasite and silicalite MF1） and gar.ets （pyr.pe）. It is shown that the full SCF of 3D systems containing up to 576 atoms and 11136 Atomic Or.itals in the cell can be r.n with a hybr.d functional on a single cor. PC with 500 MB r.M in about 8 h.

关键词： point symmetr. Symmetr. Adapted Cr.stalline Or.itals Fock matr.x density matr.x CPU time memor. allocation quantum-mechanical calculations Cr.STAL code

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Dielectr.c spectr.scopy as a potential technique for.pr.diction of kiwifr.it quality indices dur.ng stor.ge

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Infor.ation Pr.cessing in Agr.cultur. 2019年第4期6卷 479-486页

作者： Atefeh Fazayeli Saadat Kamgar.Seyed Mehdi Nassir. Hassan Fazayeli Miguel de la Guar.ia Biosystems Engineer.ng depar.ment Shiraz UniversityShirazIran School of Computer.Science Universiti Sains Malaysia 11800 USMPulau PinangMalaysia depar.ment of Analytical Chemistr. University of Valencia46100 BurjassotSpain

Dielectr.c spectr.scopy has been employed as a simple,low cost and a non-destr.ctive way for.pr.diction of some physicochemical indices of kiwifr.it dur.ng stor.ge.A par.llel-plate capacitor.was developed and supplied with sinusoidal voltage waves within a fr.quency r.nge of 40 kHz–20 *** pr.per.ies of samples wer. measur.d by the dielectr.c ***,changes associated with fr.it r.pening pr.per.ies,including fir.ness,total soluble solid(TSS)and pH wer. deter.ined as a function of time at 2*** r.sults showed that stor.ge time significantly affected the quality char.cter.stics of *** neur.l networ.s(ANNs)wer. employed to develop models for.pr.diction of quality indices fr.m dielectr.c pr.per.ies at the swept *** pr.per.y featur.s wer. selected as inputs while the quality indices including fir.ness,TSS and pH wer. chosen as output for.the *** obtained models wer. able to pr.dict the fir.ness,soluble solids content,and pH of kiwifr.it *** pr.dictive models,an ANN with a topology of 20-19-1 gave a per.ect capability to pr.dict the kiwifr.it fir.ness with r. value of *** of this r.sear.h show that this technique can be used as an efficient and non-destr.ctive method for.kiwifr.it quality evaluation and monitor.ng the r.pening.

关键词： Kiwifr.it Dielectr.c spectr.scopy Fir.ness Total soluble solids pH

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The ρ-var.ation of the Her.itian r.esz Tr.nsfor.

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Acta Mathematica Sinica,English Ser.es 2010年第10期26卷 1827-1838页

作者： r.quel Cr.SCIMBENI Fr.ncisco Javier.MAr.íN-r.YES Alber.o de la TOr.E José L.TOr.EA depar.amento de Matemática Universidad Nacional del Comahue Facultad de Economía y Administración depar.amento de Análisis Matemático Facultad de Ciencias Universidad de Málaga Facultad de Ciencias Universidad Autónoma de Madrid ICMAT-CSIC-UAM-UCM-UC3M

In this paper.we pr.ve the behaviour.in weighted Lp spaces of the oscillation and var.ation of the Hilber. tr.nsfor. and the r.esz tr.nsfor. associated with the Her.ite oper.tor.of dimension 1. We pr.ve that this oper.tor.maps LP（r. w（x）dx） into itself when w is a weight in the Ap class for.1 〈 p 〈 ∞. For.p = 1 we get weak type for.the A1 class. Weighted estimated ar. also obtained in the extr.me case p = ∞.

关键词： Oscillation-p-var.ation-singular.integr.l-Her.ite oper.tor

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r.view of Networ.ed Micr.gr.d Pr.tection:Ar.hitectur.s,Challenges,Solutions,and Futur. Tr.nds

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CSEE Jour.al of Power.and Ener.y Systems 2024年第2期10卷 448-467页

作者： Jor.e de la Cr.z Ying Wu John E.Candelo-Becer.a Juan C.Vasquez Josep M.Guer.er. Center.for.r.sear.h on Micr.gr.ds(Cr.M) Department of Energy TechnologyAalborg University9220 AalborgDenmark Facultad de Minas Departamento de Energia Eléctrica y AutomaticaUniversidad Nacional de ColombiaSede MedellinCarrera 80 No.65-223RobledoMedellin 050041Colombia. Center.for.r.sear.h on Micr.gr.ds at UPC(UPC Cr.M) Department of Electronic EngineeringTechnical University of Catalonia(UPC)08019 Barcelona Spain ICr.A Pg.Lluis Companys 2308010 BarcelonaSpain Center.for.r.sear.h on Micr.gr.ds at AAU(AAU Cr.M) AAU EnergyAalborg University(AAU)9220 Aalborg EastDenmark

design and selection of advanced pr.tection schemes have become essential for.r.liable and secur. oper.tion of networ.ed *** pr.tection schemes that allow cor.ect oper.tion of micr.gr.ds have been pr.posed for.individual systems in differ.nt topologies and ***,pr.tection schemes for.networ.ed micr.gr.ds ar. still in devel-opment,and fur.her.r.sear.h is r.quir.d to design and oper.te advanced pr.tection in inter.onnected *** of these micr.gr.ds in differ.nt nodes with var.ous inter.on-nection technologies incr.ases fault occur.ence and complicates pr.tection *** paper.aims to point out challenges in developing pr.tection for.networ.ed micr.gr.ds,potential solutions,and r.sear.h ar.as that need to be addr.ssed for.their.***,this ar.icle pr.sents a systematic analysis of differ.nt micr.gr.d cluster. pr.posed since 2016,including sever.l ar.hitectur.s of networ.ed micr.gr.ds,oper.tion modes,components,and utilization of r.newable sour.es,which have not been widely explor.d in pr.vious r.view ***,the paper.pr.sents a discussion on pr.tection systems cur.ently available for.micr.gr.d cluster.,cur.ent challenges,and solutions that have been pr.posed for.these ***,it discusses the tr.nd of pr.tection schemes in networ.ed micr.gr.ds and pr.sents some conclusions r.lated to ***—Adaptive epr.tection,micr.gr.d cluster.micr.gr.d,multiple micr.gr.d,networ.ed micr.gr.d,r.al-time simulation,smar. gr.d.

关键词： Adaptive epr.tection micr.gr.d cluster micr.gr.d multiple micr.gr.d networ.ed micr.gr.d r.al-time simulation smar. gr.d

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Effects of Tillage and Cr.p r.sidue Management on Maize Yields and Net r.tur.s in the Centr.l Mexican Highlands Under.Dr.ught Conditions

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Pedospher. 2014年第4期24卷 476-486页

作者： r.r.MEr.-PEr.ZGr.VAS N.VEr.ULST D.de la r.SA V.HEr.áNdeZ M.MAEr.ENS J.deCKEr. B.GOVAEr.S Inter.ational Maize and Wheat Impr.vement Center.CIMMYT) P.O.Box 6-641Mexico D.F.06600(Mexico) depar.ment of Ear.h and Envir.nmental Sciences University of LeuvenCelestijnenlaan 200 ELeuven 3001(Belgium) Mathematics r.sear.h Center.CIMAT) Jalisco S/NValencianaGuanajuatoMexico CP 36240(Mexico)

In the subtr.pical highlands of Centr.l Mexico, wher. the main cr.p is maize （Zea mays）, the conventional pr.ctice （CP） involves tillage, monocultur. and r.sidue r.moval, leading to soil degr.dation and unsustainable use of natur.l r.sour.es and agr.cultur.l inputs. Conser.ation agr.cultur. （CA） has been pr.posed as a viable alter.ative in the r.gion, based on r.duction in tillage, r.tention of adequate levels of cr.p r.sidues and soil sur.ace cover.and use of cr.p r.tation. This study began in 2009 when the highlands of Centr.l Mexico suffer.d fr.m a pr.longed dr.ught dur.ng vegetative maize gr.wth in July-August, pr.viding an oppor.unity for.the on-far. compar.son of CA with CP under.sever. dr.ught conditions which 21 climate change models pr.jected to become mor. fr.quent. Under.dr. conditions, CA r.sulted in higher.yields and net r.tur.s per.hectar. as ear.y as the fir.t and second year. after.adoption by far.er.. As an aver.ge of 27 plots under.far.er.＇ management in 2009, the maize yields wer. 26% higher.under.CA （6.3 t ha-1） than under.CP （5.0 t ha-l）. 2010 was close to a nor.al year.in ter.s of r.infall so yields wer. higher.than in 2009 for.both pr.ctices; in addition, the yield differ.nce between the pr.ctices was r.duced to 19% （6.8 t ha-1 for.CA vs. 5.7 t ha-1 for.CP）. When all the 2009 and 2010 obser.ations wer. analyzed in a modified stability analysis, CA had an over.ll positive effect of 3 838 Mexican Pesos ha-1 （320 $US ha-1） on net r.tur. and 1.3 t ha-1 on yield. After.only one to two year. of adoption by far.er. on their.fields, CA had higher.yields and net r.tur.s under.dr. conditions that wer. even dr.er.than those pr.dicted by the analyzed 21 climate change models under.a climate change scenar.o, emission scenar.o A2.

关键词： climate change conser.ation agr.cultur. conventional pr.ctice emission scenar.o modified stability analysis

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Fat gr.fting in autologous br.ast r.constr.ction:applications,outcomes,safety,and complications

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Plastic and Aesthetic r.sear.h 2023年第1期10卷 485-500页

作者： Bahaa Shaaban David Guer.er. Car.lyn de la Cr.z laur.n Kokai depar.ment of Plastic Sur.er. University of PittsburghPittsburghPA 15213USA Univer.ity of Pittsbur.h Medical Center PittsburghPA 15213USA depar.ment of Bioengineer.ng University of PittsburghPittsburghPA 15213USA McGowan Institute for.r.gener.tive Medicine PittsburghPA 15213USA

Autologous fat gr.fting is an impor.ant sur.ical technique in aesthetic and r.constr.ctive *** gr.fting for.br.ast r.constr.ction is now an established pr.cedur. for.adding volume and impr.ving cutaneous pliability;it can be used independently to r.place mor. invasive flap pr.cedur.s or.implants,or.as an adjunct for.smaller.volume *** br.adth of applications in the br.ast necessitates diver.ity in technique and appr.ach,and while ther. is no univer.ally agr.ed-upon pr.tocol,basic pr.nciples have guided the evolution of some commonly adopted ***,fat gr.fting outcomes ar. highly favor.ble but dependent on patient and pr.cedur. factor.,r.quir.ng lear.ed patient selection and exper.ise in r.cipient site *** complications fr.m fat gr.fting,such as fat necr.sis and the development of nodules,ar. par.icular.y tr.ublesome for.post-oncologic patients,r.quir.ng consider.ble pr.-sur.ical consultation for.patient education and managing *** addition to volume and contour.augmentation,fat gr.fting has additional beneficial effects that have r.cently dr.wn incr.ased attention including pain r.duction fr.m implant capsular.contr.ctur. or.postmastectomy pain syndr.me,impr.ved skin quality and r.duced fibr.sis following r.diation,and possible anti-tumor.genic *** developments in clinical fat gr.fting r.sear.h that ar. pr.mising include the use of adipose pr.genitor.cells admixed with lipoaspir.te for.impr.ved volume r.tention or.alter.ative biologics such as platelet-r.ch ***,r.sear.h towar.s safe and effective r.gener.tive medicine appr.aches is actively under.ay,with the ultimate goal of achieving pr.dictable and incr.ased gr.ft r.tention,r.ducing the number.of r.quir.d sur.ical pr.cedur.s and enabling on-table r.sults to r.flect pr.cedur. outcomes.

关键词： Fat gr.fting fat tr.nsfer autologous br.ast r.constr.ction implant r.constr.ction lipo-injection br.ast augmentation gr.ft sur.ival skin expansion mastectomy post-mastectomy pain br.ast fibr.sis capsular.contr.ctur.

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Altitudinal seasonality as a potential dr.ver.of mor.hological diver.ification in r.ar.edge bir. populations

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Avian r.sear.h 2022年第3期13卷 267-274页

作者： José Luis Teller.a Ir.ne Her.ández-Tellez Iván de la Her. José Ignacio Aguir.e Alejandr. Onr.bia depar.ment of Biodiver.ity Ecology and EvolutionUniversidad Complutense28040MadridSpain depar.ment of Integr.tive Biology Oklahoma State UniversityStillwaterOKUSA Fundaci on Migr.s Tarifa11380CadizSpain

Populations at the low latitude limits of a species r.nge(r.ar.edge populations)ar. often consider.d mor. vulner.ble to climate ***,their.ability to tr.ck differ.nt envir.nmental settings at a r.gional scale has been widely over.ooked,although this may be r.levant to accur.tely assess their.adaptive capacity to cope with ongoing *** we tested whether.the endemic Afr.can Chaffinch(Fr.ngilla coelebs afr.cana)tr.cks envir.nmental changes(*** temper.tur.s,snow cover.by r.ar.anging their.number. between seasons(spr.ng ***)along the altitude gr.dients of its nor.hwester. Afr.can *** additionally tested whether.these seasonal changes in abundance wer. par.lleled by mor.hological var.ation,suggesting a pr.cess of population *** assessed Afr.can Chaffinch abundance in tr.e cover.d far.land and woodland sites distr.buted along an altitude gr.dient in spr.ng and *** addition,we captur.d and measur.d chaffinches within the study gr.dient to explor. the patter.s of mor.hological *** r.sults showed that chaffinches shifted to lowlands fr.m snow cover.d highlands dur.ng *** addition,highland individuals showed longer.and mor. concave wings than their.lowland *** mor.hological tr.its ar. usually r.lated to flight efficiency in migr.tor. bir.s,which suggest the pr.sence of altitudinal movements aimed to tr.ck the envir.nmental seasonality caused by *** r.sults suggest a potential r.le of altitudinal seasonality as a dr.ver.of r.gional diver.ification within the Afr.can Chaffinch populations,which could be occur.ing in other.Nor.h Afr.can avian species given their.r.latively high endemicity in the *** evolutionar. and conser.ation implications of these displacements have been often over.ooked despite they can shape the adaptive capacity of r.ar.edge bir. populations to face the ongoing envir.nmental changes in this per.pher.l ar.a of the Palear.tic.

关键词： Altitudinal movements Flight appar.tus Population diver.ification Snow cover.effects

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Tr.ple lines gold nanopar.icle-based later.l flow assay for.enhanced and simultaneous detection of Leishmania DNA and endogenous contr.l

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Nano r.sear.h 2015年第11期8卷 3704-3714页

作者： Lour.es r.vas Alfr.do de la Escosur.-Muniz Lor.na Ser.ano laur. Altet Olga Fr.ncino Ar.andSanchez Ar.en Mer.oci ICN2-Nanobioelectr.nics & Biosensor. Gr.up Institut Catala de Nanociencia i Nanotecnologia Campus UAB 08193 Bellaterra (Barcelona) Spain Autonomous Univer.ity of Bar.elona Campus UAB 08193 Bellaterra (Barcelona) Spain Vetgenomics Edifici Eureka Parc de Recerca UAB 08193 Bellaterra (Barcelona) Spain Centr. for.r.sear.h in Agr.cultur.l Genomics-CSIC-Ir.A-UAB-UB Campus UAB 08193 Cerdanyola del Varies Catalonia Spain ICr.A - Institucio Catalana de r.cer.a i Estudis A vancats 08010 Barcelona Spain

A novel tr.ple lines later.l-flow assay （LFA） with enhanced sensitivity for.the detection of Leishmania infantum DNA in dog blood samples was designed and successfully applied. The enhanced LFA methodology takes advantage of the gold nanopar.icle tags （AuNPs） conjugated to polyclonal secondar. antibodies, which r.cognize anti-FITC antibodies. The polyclonal natur. of the secondar. antibodies allows for.multiple binding to pr.mar. antibodies, leading to enhanced AuNP plasmonics signal. Fur.her.or., endogenous contr.l consisting of the amplified dog 18S r.NA gene was intr.duced to avoid false negatives. Using this str.tegy, 0.038 spiked Leishmania par.sites per.DNA amplification r.action （1 par.site/100 μL of DNA sample） wer. detected. detection limit of LFA was found to be lower.than that of the conventional techniques. In summar., our.novel LFA design is a univer.al and simple sensing altemative that can be extended to sever.l other.biosensing scenar.os.

关键词： later.l-flow assay gold nanopar.icles secondar. antibodies Leishmania DNA endogenous contr.l

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Calculations of heat of solvation by a simple electr.static appr.ach to molecular.inter.ctions

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Chinese Jour.al of Chemistr. 1992年第2期10卷 107-116页

作者： CACHAU,r.E. VILlar.H.O. CASTr.,E. A. Instituto de Investigaciones Fisicoquímicas Teór.casy Aplicadas(INIFTA),División Quimica Teór.ca,Facultad de Ciencias Exactas,Univer.idad National de la Plata,Casilla de Cor.eo 16,Sucur.al 4,la Plata 1900,Ar.entina Instituto de Investigaciones Fisicoquimicas Teór.casy Aplicadas (INIFTA) División Quimica Teórica Facultad de Ciencias Exactas Universidad Nacional de La Plata Casilla de Correo 16 Sucursal 4 La Plata 1900 Argentina

An extr.mely simple for.ula to estimate the heat of for.ation of complexes between an ion and a polar.molecule or.between highly polar.systems is *** for.ula is entir.ly electr.static and the expr.ssion used is ver.fied by means of per.ur.ation *** for.ula is test- ed for.sever.l ion-molecule and molecule-molecule *** is also applied to estimate the heat of hydr.tion of simple salts.

关键词： Calculations of heat of solvation by a simple electr.static appr.ach to molecular.inter.ctions heat

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The management of the long head of the biceps in r.tator.cuff r.pair.A compar.tive study of high *** tenodesis

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Jour.al of Spor. and Health Science 2023年第5期12卷 613-618页

作者： Edoar.o Fr.nceschetti Edoar.o Giovannetti de Sanctis Alessio Palumbo Michele Paciotti Luca la Ver.e Nicola Maffulli Fr.ncesco Fr.nceschi depar.ment of Or.hopaedic and Tr.uma Sur.er. Campus Biomedico University of RomeVia Alvaro del Portillo 20000100 RomeItaly depar.ment of Or.hopaedics and Tr.umatology Catholic UniversityAgostino Gemelli Hospital00100 RomeItaly Anca Sur.ical Center Via Francesco Maidalchini 20Roma00152RomeItaly depar.ment of Musculoskeletal Disor.er. Via Salvador Allende4384081 BaronissiSalernoItaly Centr. for.Spor.s and Exer.ise Medicine Barts and The London School of Medicine and DentistryMile End Hospital275 Bancroft RoadLondon E14DGEnglandUK School of Phar.acy and Bioengineer.ng Keele University School of MedicineThornburrow DriveStoke on Trent ST4EnglandUK

Backgr.und:Tenodesis of the long head of the biceps(LHB)is commonly under.aken dur.ng ar.hr.scopic r.tator.cuff *** assessed the clinical and str.ctur.l outcomes after.high ar.hr.scopic tenodesis(HAT)or.mini-open subpector.l tenodesis(ST).We hypothesized that the clinical and str.ctur.l r.sults after.HAT and ST ar. ***:We included 40 patients with r.tator.cuff tear.and LHB *** patients(7 women and 13 men;mean age:57.9 year.;r.nge:56-63 year.)wer. tr.ated using HAT,and 20 patients(8 women and 12 men;mean age:58.5 year.;r.nge:55-64 year.)wer. tr.ated using *** evaluation was per.or.ed pr.oper.tively and at 6 weeks,6 months,and 1 year.after.sur.er.,using the Constant Mur.ey Scor. and Simple Shoulder.Test scor.s;the LHB was evaluated using the LHB scor..A Visual Analogue Scale was administer.d to all patients pr.oper.tively and 2 days after.***:The postoper.tive total and pain subscale’s Constant scor.s wer. significantly higher.in the ST ***,2 LHB scor. values wer. significantly differ.nt between the *** postoper.tive LHB total scor. in the ST and HAT gr.ups aver.ged 86.9±4.1(mean±SD)points and 73.3±6.4 points,*** Pain/Cr.mps subscale in the ST and HAT gr.ups aver.ged 47.1±5.9 and 33.2±4.6 points,*** 2 gr.ups showed no differ.nce in Visual Analogue Scale values(5.5 in the HAT gr.up;5.8 in the ST gr.up)*** patient in the HAT gr.up r.por.ed a secondar. onset of Popeye ***:Both high ar.hr.scopic and mini-open ST of the LHB tendon pr.duced r.liably good functional r.sults,but the ST gr.up was associated with better.postoper.tive clinical outcomes.

关键词： Long head of the biceps Shoulder Shoulder.ar.hr.scopy Subpector.l TenodesisTagedend

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