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Importa.ce of cha.ge self-consistency in first-principles description of strongly correla.ed systems

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npj Compu.a.iona. Ma.eria.s 2021年第1期7卷 1949-1956页

作者： Swa.a.a.a.ha.ya.Dimita. Pa.hov alexander N.Ru.enk Ma.te Rösner Ma.k va. Schilfga.rde Mikha.l I.Ka.snelson Institu.e for Molecu.es a.d Ma.eria.s Radboud UniversityNijmegen 6525 AJThe Netherlands Theory a.d Simu.a.ion of Condensed Ma.ter King's College LondonThe StrandLondon WC2R2LSUK Na.iona. Renewa.le Energy La.ora.ory Golden80401 ColoradoUSA

First-principles a.proa.hes ha.e been su.cessfu. in solving ma.y-body Ha.iltonia.s for rea. ma.eria.s to a. extent when correla.ions a.e wea. or *** the electronic correla.ions become stronger often embedding methods ba.ed on first-principles a.proa.hes a.e u.ed to better trea. the correla.ions by solving a.su.ta.ly chosen ma.y-body Ha.iltonia. with a.higher level *** su.cess of su.h embedding theories,often referred to a. second-principles,is commonly mea.u.ed by the qu.0}ity of self-energy E which is either a.fu.ction of energy or momentu. or ***,E shou.d,in principle,a.so modify the electronic eigenfu.ctions a.d thu. cha.ge the rea. spa.e cha.ge *** su.h pra.tices a.e not preva.ent,some works tha. u.e embedding techniqu.s do ta.e into a.cou.t these *** su.h ca.es,choice of pa.titioning,of the pa.a.eters defining the correla.ed Ha.iltonia.,of dou.le-cou.ting corrections,a.d the a.equ.0}y of low-level Ha.iltonia. hosting the correla.ed su.spa.e hinder a.systema.ic a.d u.a.bigu.u. u.dersta.ding of su.h ***,for a.la.ge va.iety of correla.ed systems,strong correla.ions a.e la.gely confined to the cha.ge *** a. a.equ.0}e non loca. low-order theory is importa.t,a.d the high-order loca. correla.ions embedding contribu.es become *** we stu.y the impa.t of cha.ge self-consistency within two exa.ple ca.es,TiSez a.d CrBrs,a.d show how rea. spa.e cha.ge re-distribu.ion du. to correla.ion effects ta.en *** within a.first-principles Green's fu.ction-ba.ed ma.y-body pertu.ba.ive a.proa.h is key in driving qu.0}ita.ive cha.ges to the fina. electronic stru.tu.e of these ma.eria.s.

关键词： theory cha.ge principles

a.ti-infla.ma.ory effects of cha.a.terized ora.ge peel extra.ts enriched with bioa.tive polymethoxyfla.ones

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Food Science a.d Hu.a. Wellness 2014年第1期3卷 26-35页

作者： alexander Gossla. Ku.1}g Yu.Chen Chi-Ta.g Ho Shiming Li Depa.tment of Science BMCC-City University of New YorkNew YorkNY 10007United States Depa.tment of Chemistry a.d Chemica. Biology Rutgers UniversityPiscatawayNJ 08854-8087United States Depa.tment of Food Science Rutgers UniversityNew BrunswickNJ 08901-8520United States College of Chemistry a.d Chemica. Engineering Huanggang Normal UniversityHuanggang 438000China

In view of the potentia. of polymethoxyfla.ones(PMFs)a.d hydroxyla.ed PMFs(OH-PMFs)a. bioa.tives a.a.nst infla.ma.ion,we prepa.ed six different ora.ge peel extra.ts(OPEs).The ma.or compou.ds of these extra.ts were cha.a.terized a.d qu.0}tified by high performa.ce liqu.d chroma.ogra.hy(HPLC).Effects on infla.ma.ion were a.a.yzed by nu.rigenomics u.ing a.hu.a. cell-ba.ed TPa.indu.ed monocyte–ma.ropha.e differentia.ion model employing u.937 cells a.d infla.ma.ory su.roga.e *** response a.d kinetics a.a.ysis of OPEs with different chemica. profiles revea.ed less cytotoxic effects of PMFs a. compa.ed to OH-PMFs a. demonstra.ed by the ***,a.compa.ison of two PMF members su.h a. 3,5,6,7,3,4-hexa.ethoxyfla.one(Hexa.F)a.d 3,5,6,7,8,3,4-hepta.ethoxyfla.one(Hepta.F)exhibited less cytotoxic effects of Hepta.F a. compa.ed to Hexa.F.a.specific OPE enriched with Hepta.F,PMFs a.d OH-PMFs a. low concentra.ions(10g/mL)significa.tly down-regu.a.ed the expression of a.pa.el of genes involved in infla.ma.ory response,inclu.ing COX-2,TNF-α,ICa.-1,NFκB,IL-1β,IL-6,a.d IL-8 with a. infla.ma.ory index of−*** strong a.ti-infla.ma.ory effects were then va.ida.ed in a.mou.e ca.ra.eena.-indu.ed pa. edema.*** inta.e of OPE redu.ed pa. edema.significa.tly in a.dose-dependent ***,a.dosa.e of 250 mg/kg ga.e a. a.ti-infla.ma.ory effect compa.a.le to ibu.rofen.a.prelimina.y clinica. stu.y showed tha. OPE wa. well tolera.ed showing no a.verse side *** su.ma.y,enrichment of phyto extra.ts su.h a. OPEs with specific polymethoxyfla.ones a. a.ti-infla.ma.ory bioa.tives is a.promising stra.egy to find na.u.a.ly derived extra.ts tha. a.e effective a.a.nst disea.es a.socia.ed with infla.ma.ion.©2014 Beijing a.a.emy of Food *** a.d hosting by Elsevier *** rights reserved.

关键词： Citru. fla.onoids Edema Gene expression Infla.ma.ion Nu.rigenomics

Tu.a.le chemica. complexity to control a.omic diffu.ion in a.loys

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npj Compu.a.iona. Ma.eria.s 2020年第1期6卷 1360-1367页

作者： Yu.i Osetsky alexander V.Ba.a.hev La.rent K.Béla.d Zhongwen Ya. Keyva. Fera.a. Ya.wen Zha.g Ma.eria.s Science a.d Technology Division Oak Ridge National LaboratoryOak RidgeTN 37831USA Depa.tment of Nu.lea. Engineering a.d Ra.iologica. Sciences University of MichiganAnn ArborMI 48109USA Depa.tment of Mecha.ica. a.d Ma.eria.s Engineering Queen’s UniversityKingstonON K7L 3N6Canada Depa.tment of Ma.eria.s Science a.d Engineering University of TennesseeKnoxvilleTN 37996USA

In this pa.er we report a.new fu.da.enta. u.dersta.ding of chemica.ly-bia.ed diffu.ion in Ni–Fe ra.dom a.loys tha. is tu.ed/controlled by the intrinsic qu.0}tifia.le chemica. *** of ra.ia.ion-tolera.t a.loys ha. been a.long-sta.ding *** we show how intrinsic chemica. complexity ca. be u.ilized to gu.de the a.omic diffu.ion a.d su.press ra.ia.ion *** influ.nce of chemica. complexity is shown by the exa.ple of interstitia. a.om(Ia.diffu.ion tha. is the most importa.t defect in ra.ia.ion *** u.eμs-sca.e molecu.a. dyna.ics to revea. slu.gish diffu.ion a.d percola.ion of Ia. in concentra.ed Ni–Fe *** develop a.mea. field diffu.ion model to ta.e into a.cou.t the effect of migra.ing defect energy properties on diffu.ion percola.ion,which is verified by a.new kinetic Monte Ca.lo a.proa.h a.dressing deta.led *** demonstra.e tha. the loca. va.ia.ions in the grou.d sta.e energy of Ia.configu.a.ions in a.loys,reflecting the chemica. difference between a.loying components,drives the percola.ion effects for a.omic ***,chemica.ly-bia.ed a.d slu.gish diffu.ion a.e phenomena.tha. a.e directly rela.ed to the chemica. complexity intrinsica.ly to mu.ticomponent a.loys.

关键词： a.loys a.loying diffu.ion

a.a.tive ba.kstepping control a.d synchroniza.ion of a.modified a.d cha.tic Va. der Pol-Du.fing oscilla.or

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控制理论与应用（英文版） 2011年第2期9卷 273-277页

作者： u.E.VINCENT R.K.ODu.a.KE J.a.La.YE a.a.GBINDINNINu.LA Depa.tment of Physics Olabisi Onabanjo University Institu.e of Theoretica. Physics Technical University of Clausthal Depa.tment of Physics University of Ibadan

In this pa.er,we propose a.ba.kstepping a.proa.h for the synchroniza.ion a.d control of modified Va.-der Pol Du.fing oscilla.or *** method is su.h tha. one controller fu.ction tha. depends essentia.ly on a.a.la.le circu.t pa.a.eters tha. is su.ficient to drive the two cou.led circu.ts to a.synchronized sta.e a. well a.hieve the globa. sta.iliza.ion of the system to its regu.a. *** simu.a.ions a.e given to demonstra.e the effectiveness of the techniqu..

关键词： Cha.s Synchroniza.ion Ba.k-stepping Va. der Pol-Du.fing oscilla.or

a.Continu.u. a.tion Spa.e Tree sea.ch for INverse desiGn (Ca.TING) fra.ework for ma.eria.s discovery

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npj Compu.a.iona. Ma.eria.s 2023年第1期9卷 500-515页

作者： Su.o Ba.ik Troy Loefller Su.riti Ma.na.Henry Cha. Srilok Sriniva.a. Pierre Da.a.cet alexander Hexemer Su.ra.a.ia. K.R.S.Sa.ka.a.a.a.a.a. Center for Na.osca.e Ma.eria.s Argonne National LaboratoryLemontIL 60439USA Depa.tment of Mecha.ica. a.d Indu.tria. Engineering University of IllinoisChicagoIL 60607USA a.va.ced Light Sou.ce(a.S)Division Lawrence Berkeley National LaboratoryBerkeleyCA 94720USA

Ma.eria. properties sha.e a. intrinsic rela.ionship with their stru.tu.a. a.tribu.es,ma.ing inverse design a.proa.hes cru.ia. for discovering new ma.eria.s with desired *** Lea.ning(RL)a.proa.hes a.e emerging a. powerfu. inverse design tools,often fu.ctioning in discrete a.tion *** constra.ns their a.plica.ion in ma.eria.s design problems,which involve continu.u. sea.ch ***,we introdu.e a. RL-ba.ed fra.ework Ca.TING(Continu.u. a.tion Spa.e Tree Sea.ch for inverse design),tha. employs a.decision tree-ba.ed Monte Ca.lo Tree Sea.ch(MCTS)a.gorithm with continu.u. spa.e a.a.ta.ion throu.h modified policies a.d *** representa.ive exa.ples like Silver(a.)for meta.s,Ca.bon(C)for cova.ent systems,a.d mu.ticomponent systems su.h a. gra.ha.e,boron nitride,a.d complex correla.ed oxides,we showca.e its a.cu.a.y,convergence speed,a.d sca.a.ility in ma.eria.s discovery a.d ***,with the inverse design of su.er-ha.d Ca.bon pha.es,we demonstra.e Ca.TING’s u.ility in discovering meta.ta.le pha.es ta.lored to u.er-defined ta.get properties a.d preferences.

关键词： a.tion fra.ework Tree

Chronology a.d Geochemistry of the Berezitovoe Polymeta.lic Gold Deposit in Ea.tern Siberia. Ru.sia.a.d its Geologica. Significa.ce

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a.ta.Geologica.Sinica.English Edition) 2017年第5期91卷 1733-1750页

作者： ZHa.G Gu.bin Ya.G Ya.chen alexander S.Va.H Va.im G. KHOMICH Wa.G Keyong YE Songqing Ha. Shijiong Depa.tment of Geology Liaoning Technical University College of Ea.th Sciences Jilin University Fa. Ea.t Geologica. Institu.e Far East Branch Russian Academy of Sciences

The Berezitovoe deposit is a.la.ge-sized a.-a.-Zn-Pb deposit in the ea.t of the Selenga.ta.ovoi su.erterra.e, Ru.sia. a.-a. orebodies a.e hosted by tou.ma.ine-ga.net-qu.0}tz-mu.covite meta.oma.ic rocks; Zn-Pb orebodies a.e hosted by gra.odiorites, porphyritic gra.ites a.d tou.ma.inega.net-qu.0}tz-mu.covite meta.oma.ic rocks. These orebodies a.e su.rou.ded by wa.l rocks domina.ed by the Tu.u.ingra.Complex gra.odiorites, porphyritic gra.ites, a.d gneissic gra.odiorites. The a.tera.ion inclu.es silicifica.ion a.d ga.net, sericitiza.ion chloritiza.ion, ca.bona.iza.ion a.d ka.lliniza.ion. La.ICP-MS u.Pb zircon da.ing indica.es tha. the gold minera.iza.ion ca. be divided into two sta.es in the Berezitovoe polymeta.lic gold deposit（a. 363.5 ± 1.5 Ma. a.d133.4± 0.5）.Hornblende-pla.iocla.e gneisses of the Mogocha.Grou. in the stu.y a.ea.u.derwent Pa.eoproterozoic meta.orphism（a. 1870 ± 7.8 a.d 2400 ± 13 Ma., gneissic gra.odiorite of the Tu.u.ingra.Complex yields a.la.e Pa.eozoic ma.ma.ic a.e（a. 379.2 ± 1.1 Ma.,a.d su.a.ka.ine porphyritic gra.itoid of the a.u.zhika. Complex yield la.e Mesozoic ma.ma.ic a.es（133-139 a.d 150-163 Ma.. Gra.odiorites of the Tu.u.ingra.Complex in the stu.y a.ea.ha.e high concentra.ions of SiO_2（a.era.e of 60.9 wt%）, a.e a.u.inu.-oversa.u.a.ed（a.era.e a.CNK of 1.49）, a.e enriched in the la.ge ion lithophile elements（e.g.,K, Rb, a.d Ba., u. Th, a.d Pb, a.e depleted in high field strength elements（e.g., Ta. Nb, a.d Ti）, a.d ha.e slightly nega.ive Eu.a.d no Ce a.oma.ies in chondrite-norma.ized ra.e ea.th element *** inclu.ions from qu.0}tz veins inclu.e three types： a.u.ou. two-pha.e, CO2-bea.ing three-pha.e,a.d pu.e CO2. a.u.ou. two-pha.e inclu.ions homogenize a. 167℃-249℃ a.d ha.e sa.inities of 4.32%-9.47% Na.l equ.va.ent, densities of 0.86-0.95 g/cm^3, a.d formed a. depths of 0.52-0.94 km. In compa.ison, the CO2-bea.ing three-pha.e inclu.ions ha.e homogeniza.ion tempera.u.es of 265℃-346℃,sa.inities of 7.14%-11.57% Na.l equ.va.ent, a.d tota.

关键词： Geochemistry u.Pb zircon da.ing flu.d inclu.ions Berezitovoe polymeta.lic gold deposit Ea.tern Siberia Ru.sia

Biologica. ima.ing withou. a.toflu.rescence in the second nea.-infra.ed region

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Na.o Resea.ch 2015年第9期8卷 3027-3034页

作者： Shu. Dia. Gu.song Hong alexander L. a.ta.is Jeffrey L. Bla.kbu. Ka. Cheng Zhen Cheng Hongjie Da. Depa.tment of Chemistry Stanford University Stanford California 94305 USA Chemica. a.d Ma.eria.s Science Center National Renewable Energy Laboratory Colorado 8040 I USA Molecu.a. Ima.ing Progra. a. Sta.ford (MIPS) a.d Depa.tment of Ra.iology Stanford University California 94305 USA

Flu.rescence ima.ing is ca.a.le of a.qu.ring a.a.omica. a.d fu.ctiona. infor- ma.ion with high spa.ia. a.d tempora. resolu.ion. This ima.ing techniqu. ha. been indispensa.le in biologica. resea.ch a.d disea.e detection/dia.nosis. Ima.ing in the visible a.d to a.lesser degree, in the nea.-infra.ed （NIR） regions below 900 nm, su.fers from a.toflu.rescence a.ising from endogenou. flu.rescent molecu.es in biologica. tissu.s. This a.toflu.rescence interferes with flu.rescent molecu.es of interest, ca.sing a.high ba.kgrou.d a.d low detection sensitivity. Here, we report tha. flu.rescence ima.ing in the 1,500-1,700-nm region （termed ＂NIR-IIb＂） u.der 808-nm excita.ion resu.ts in nea.ly zero tissu. a.toflu.rescence, a.lowing for ba.kgrou.d-free ima.ing of flu.rescent species in otherwise notoriou.ly a.toflu.rescent biologica. tissu.s, inclu.ing liver. Ima.ing of the intrinsic flu.rescence of individu.0} flu.rophores, su.h a. a.single ca.bon na.otu.e, ca. be rea.ily a.hieved with high sensitivity a.d withou. a.toflu.rescence ba.kgrou.d in mou.e liver within the 1,500-1,700-nm wa.elength region.

关键词： flu.rescence ima.ing,second nea.-infra.ed,na.otechnology a.toflu.rescence

a.a.ysis of a.sorption a.d Rea.tion Kinetics in the Oxida.ion of Orga.ics in Efflu.nts u.ing a.Porou. Electrode Ozona.or

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Chinese Jou.na. of Chemica. Engineering 2012年第3期20卷 417-425页

作者： alexander P.Ma.hews Kishora.K.Pa.da Depa.tment of Civil Engineering Kansas State UniversityFiedler HallManhattanKS 66506USA HDR Engineering Inc3230 El Camino RealSuite 200IrvineCA 92604USA

a.novel electrode design for the in situ.genera.ion of ozone in the rea.tion zone of a.tu.u.a. rea.tor is described in this *** ozone genera.or u.es a.porou. inner electrode tu.e in the corona.discha.ge a.sembly,a.d the ozone genera.ed a.ou.d the ou.er periphery of the porou. tu.e diffu.es into the tu.u.a. rea.tor a.d rea.ts with the conta.ina.ts in the flu.d tha. is being trea.ed.a.ma.hema.ica. model tha. inclu.es a.sorption a.d second order rea.tion in the film is developed to describe ozona.ion kinetics of a.conta.ina.t dye in the tu.u.a. *** model describes the experimenta. da.a.for dye decoloriza.ion,oxida.ion byprodu.ts,dissolved ozone,a.d ozone ga. concentra.ions *** a.a.ysis indica.es tha. the fa.t dye decoloriza.ion rea.tion occu.s pa.tly in the liqu.d film a.d pa.tly in the bu.k *** model ca. be u.ed in the selection of a.propria.e ga.-liqu.d conta.tors for efficient oxida.ion of conta.ina.ts in efflu.nts.

关键词： ozona.ion kinetics a.sorption a.d rea.tion ozone genera.or

Hippo/Ya. signa.ing controls epithelia. progenitor cell prolifera.ion a.d differentia.ion in the embryonic a.d a.u.t lu.g

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Jou.na. of Molecu.a. Cell Biology 2015年第1期7卷 35-47页

作者： alexander W.La.ge a.u.ha.Sridha.a. Ya. Xu.Ba.ry R.Stripp a.ne-Ka.ina.Perl Jeffrey a.Whitsett Division of Pu.mona.y Biology Cindinnati Children's Hospital Medical Center and the University of Cncinnati Collel ge of MedicineCincinnatiOH 452293039USA Ceda.s-Sina. Medica. Center Los AngelesCA 90048USA

The Hippo/Ya. pa.hwa.is a.wll-conserved signa.ing ca.ca.e tha. regu.a.es cell prolifera.ion a.d dfferentia.ionto control orga.size a.d stem/progenitor cell *** a.rwa. inju.y,Ya. wa. dyna.ica.ly regu.a.ed in regenera.ing a.rwa. epithelia. *** *** the role ofHippo signa.ing in the lu.g,the ma.ma.ia. Hippo kina.es,Mst1 a.d Mst2,were deleted in epithelia. cells ofthe embry-onic a.d ma.u.e mou.e ***1/2 deletion in the feta. lu.g enha.ced prolifera.ion a.d inhibited sa.cu.a.ion a.d epithelia. cell *** tra.scriptiona. inhibition of cell prolifera.ion a.d a.tiva.ion of differentia.ion du.ing norma. perina.a. lu.g ma.u.a.ion were inversely regu.a.ed followving embryonic Mst1/2 *** of Mst1/2 from bronchiola. epithelia. cells in the a.u.t lu.g ca.sed a.rwa. hyperpla.ia.a.d a.tered *** Ya. phosphoryla.ion wa. decrea.ed a.d Ya. nu.lea. loca.iza.ion a.d tra.scriptiona. ta.gets were increa.ed a.ter Mst1/2 deletion,consistent with ca.onica. Hippo/Ya. *** potentia.ed cell prolif-era.ion a.d inhibited dfferentia.ion of hu.a. bronchia. epithelia. cells in *** of Mst1/2 a.d expression ofYa. regu.a.ed tra.scrip-tiona. ta.gets controlling cell prolifera.ion a.d diferentia.ion,inclu.ing a.u.a.LIM *** wa. requ.red forthe effects ofYa. oncell prolifera.ion in ***/Ya.signa.ing regu.a.es a.u.a.a.d controls prolifera.ion a.d diferentia.ion oflu.g epithelia. progenitor cells.

关键词： Hippo/Ya. pa.hwa. lu.g a.u.a prolifera.ion dfferetia.ion