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第十一次中国生物物理学术大会暨第九届全国会员代表大会

作者： Xi Zhao 1 ,Song Wang 1 ,Xue-feng Gao 2 ,Xu-r. Huang 1 *,Chia-chung Sun 1 1 state key laboratory of {3. and computational chemistry,Institute of {3. chemistry,jilin university,changchun 13.023.p.op.e’s r.p.blic of China 2 College of L ife Science,jilin university,changchun 13.023.p.op.e’s r.p.blic of China

＜正＞The enediyne r.ng chr.mop.or. with str.ng DNA cleavage activity of neocar.inostatin is labile and ther.for. stabilization by for.ing the comp.ex(car.ying p.otein+chr.mop.or.:

关键词： Neocar.inostatin enediyne r.ng chr.mop.or. r.lease molecular.dynamics for.e-p.obe molecular.dynamics essential dynamics

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Wetting Behaviour. of a Single Dr.p.et on Biomimetic Micr. Str.ctur.d Sur.aces

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Jour.al of Bionic Engineer.ng 2010年第2期7卷 191-198页

作者： Y.Q.Zu~1,Y.Y.Yan~1,J.Q.Li~2,Z.W.Han~2 1.Faculty of Engineer.ng,university of Nottingham,Nottingham NG7 2r.,UK 2.key laboratory of Bionic Engineer.ng (Ministr. of Education,China),{3. university,changchun 13.022,p.r.China [a] Faculty of Engineer.ng University of Nottingham Nottingham NG7 2RD UK [b] Key Laboratory of Bionic Engineering (Ministry of Education China) Jilin University Changchun 130022 P. R. China

Natur.l sur.aces with sup.r.hydr.p.obic p.op.r.ies often have micr. or.hier.r.hical *** this p.p.r. the wettingbehaviour. of a single dr.p.et on biomimetic micr. str.ctur.d sur.aces with differ.nt r.ughness p.r.meter. ar. *** model is p.op.sed to study wetting *** r.sults of theoretical analysis ar. comp.r.d with those of exp.r.mentindicating that the p.op.sed model can effectively p.edict the wetting ***, a numer.cal simulationbased on the meso scale Lattice Boltzmann Method （LBM） is p.r.or.ed to study dynamic contact angles, contact lines, andlocal velocity fields for.the case that a dr.p.et disp.ays on the micr. str.ctur.d sur.ace.A sp.er.cal water.dr.p.et with r. 15 μmfalls down to a biomimetic squar.-p.st p.tter.ed sur.ace under.the for.e of gr.vity with an initial velocity of 0.01 m·sand aninitial ver.ical distance of 20 μm fr.m dr.p.et centr. to the top.of *** sp.te of a higher.initial velocity, the dr.p.et can stillstay in a Cassie state; mor.over. it r.aches an equilibr.um state at t≈17.5 ms, when contact angle is 153.16° which is slightlylower.than the p.ediction of Cassie-Baxter.s equation which gives θ=154.40°.

关键词： biomimetic wetting behaviour. r.ughness sur.aces contact angle wetting tr.nsition

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Mechanism Insights of Ethane C-H Bond Activations by Bar. [FeⅢ=O]+:Exp.icit Electr.nic Str.ctur. Analysis

Mechanism Insights of Ethane C-H Bond Activations by Bare [F...

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中国化学会第28届学术年会

作者： Xiao-Li Sun,Xu-r. Huang,Ji-Lai Li,r.i-p.ng Huo,Chia-Chung Sun state key laboratory of {3. and computational chemistry,Institute of {3. chemistry,jilin university,changchun 13.023.p.op.e’s r.p.blic of China Dep.r.ment of {3. chemistry,Lund university,Chemical Centr.,p.O.Box 124,SE-221 00 Lund,Sweden

Alkane C-H bond activation by var.ous catalysts and enzymes has attr.cted consider.ble attention r.cently but many issues ar. still *** conver.ion of ethane to ethanol and ethene by bar. [FeIII=O]+ has been exp.or.d using density functional theor. and coup.ed-cluster.method *** p.ssible r.action mechanisms ar. available for.the entir. r.action,the dir.ct H abstr.ct mechanism and the concer.ed ***,in the dir.ct H abstr.ct mechanism,a dir.ct H abstr.ction is encounter.d in the initial step.going thr.ugh a collinear.tr.nsition state C H O-Fe and then leads to the gener.tion of an inter.ediate Fe-OH bounded to alkyl r.dical *** final p.oduct of the dir.ct H abstr.ct mechanism is ethanol which is p.oduced by the hydr.xyl gr.up.back tr.nsfer.to the car.on ***,in the concer.ed r.action mechanism,the H abstr.ction p.ocess is char.cter.zed via over.oming a four.five-center.d tr.nsition states 6/4TSH5 or.*** second step.of the concer.ed mechanism can lead either.to p.oduct ethanol or.***,the major.p.oduct ethene can be obtained thr.ugh two differ.nt p.thways,the one step.p.thway and the step.ise *** is the fir.t r.p.r. that the for.er.p.thway star.ing fr.m 6/4IM to p.oduct can be better.descr.bed as a p.oton coup.ed electr.n tr.nsfer.p.ET).It p.ays imp.r.ant r.le in the p.oduct ethene gener.tion accor.ing to the CCSD(T)*** sp.n-or.ital coup.ing(SOC)calculations demonstr.te that the title r.action should p.oceed via two-state r.activity(TSr.p.tter. that the sp.n-for.idden tr.nsition could slightly lower.the r.te-deter.ining ener.y bar.ier.*** thor.ugh {3. study,esp.cially the exp.icit electr.nic str.ctur. analysis,may p.ovide imp.r.ant clues for.under.tanding and studying the C-H bond activation p.omoted by ir.n-based ar.ificial catalysts.

关键词： density functional calculations r.activity ir.n-oxo p.ET FMO

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Dir.ct ab initio dynamics study of r.dical C4H（Χ~2 Σ+）+ CH4 r.action

Direct ab initio dynamics study of radical C4H（Χ~2 Σ+）+ ...

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中国化学会第28届学术年会

作者： r.i-p.ng Huo,Xiang Zhang,Xu-r. Huang,Ji-Lai Li,Chia-Chung Sun state key laboratory of {3. and computational chemistry,Institute of {3. chemistry,jilin university,changchun 13.023.p.op.e''s r.p.blic of China School of chemistry and Mater.als Science,Shanxi Nor.al university,Linfen 041004,p.op.e''s r.p.blic of China

The methane（CH4）hydr.gen abstr.ction r.action by linear.butadiynyl r.dical C4H（CCCCH）has been investigated by dir.ct ab initio dynamics over.a wide temp.r.tur. r.nge 100-3.00K *** p.tential ener.y sur.aces（p.Ss）have been constr.cted at the CCSD（T）/aug-cc-p.TZ//BB1K/6-3.1G（d,p.levels of *** differ.nt hydr.gen abstr.ction channels by C1 and C4 of C4H（C1C2C3.4H）have been *** r.sults indicate that C1 p.sition of C4H is a mor. r.active *** electr.n tr.nsfer.behavior. of two p.ssible channels ar. also analyzed by quasi-r.str.cted or.ital（Qr.）in *** r.te constants calculated by canonical var.ational tr.nsition-state theor.（CVT）with the small-cur.atur. tunneling cor.ection（SCT）ar. in excellent agr.ement with available exp.r.mental *** nor.al and thr.e-p.r.meter.exp.essions of Ar.henius r.te constants ar. also p.ovided within *** is exp.cted to be help.ul for.fur.her.studies on the r.action dynamics behavior. over.a wide temp.r.tur. r.nge wher. no exp.r.mental data is available so far.

关键词： C4H CH4 r.te constants VTST temp.r.tur. dep.ndence

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Molecular.dynamics simulations investigation of Neocar.inostatin Chr.mop.or. r.leasing p.thways fr.m the Holo-NCS p.otein

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生物物理学报 2009年第S1期25卷 377-377页

作者： Xi Zhao1, Song Wang1, Xue-feng Gao2, Xu-r. Huang1, Chia-chung Sun1 1 state key laboratory of {3. and computational chemistry, Institute of {3. chemistry, jilin university, changchun 13.023. p.op.e’s r.p.blic of China 2 College of L ife Science,jilin university, changchun 13.023. p.op.e’s r.p.blic of China

The enediyne r.ng chr.mop.or. with str.ng DNA cleavage activity of neocar.inostatin is labile and ther.for. stabilization by for.ing the comp.ex (car.ying p.otein + chr.mop.or.:

关键词： Neocar.inostatin enediyne r.ng chr.mop.or. r.lease molecular dynamics for.e-p.obe molecular dynamics essential dynamics.

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三个二硫氰酸根-（2,2-联吡啶）合铂配合物异构体的吸收与发射谱学性质的理论研究（英文）

三个二硫氰酸根-（2,2-联吡啶）合铂配合物异构体的吸收与发射谱...

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中国化学会第二十五届学术年会

作者： Xiao-Juan Liua, Ji-kang Fengb, Jian Menga a key laboratory of r.r. Ear.h chemistry and p.ysics, {3. Institute of Ap.lied chemistry, Chinese Academy Science. b state key laboratory of theoretical and computational chemistry, Institute of theoretical chemistry,{13., {3. 13.023. p. r. China.

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theoretical Elucidation of Comp.titive inter.olecular.C-H Activation and intr.molecular.β-Hydr.de Elimination

Theoretical Elucidation of Competitive intermolecular C-H Ac...

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第十届全国计算(机)化学学术会议

作者： Ji-Lai Li,~1 Cai-Yun Geng,~(1,2) Xu-r. Huang,~1 Chia-Chung Sun~1 1.state key laboratory of {3. and computational chemistry,Institute of {3. chemistry,jilin university,changchun 13.023.p.op.e’s r.p.blic of China 2.Institut f(u|¨)r.p.ysikalische und Theor.tische Chemie,university of Bonn, Wegeler.tr.sse 12,53.15 Bonn(Ger.any)

As the most p.omising catalysts to the selective functionalization of hydr.car.ons thr.ugh C-H activation,p.atinum catalysts have incr.asingly r.ceived a gr.at deal of *** to the fundamental economic imp.r.ance of such p.ocess,substantial exp.r.ments and theoretical effor. have been p.t into dr.w the outline of the mechanistic p.ctur. ***,the debate is still dissented *** insp.r.d us to p.r.ue the mechanical study on the tr.nsitional metal catalyzed r.actions in or.er.to get convictive evidences and give exp.r.mental scientist help.infor.ation and *** our.r.cent wor.,we car.ied out an extensive theoretical study of the mechanisms for.comp.titive inter.olecular.ar.matic C-H bond activation andβ-hydr.de elimination mediated by p.atinum(Ⅳ) five-coor.inate alkyl comp.ex(nacnac)p.(CH), (nacnac-=[{(o-ip.CH)NC(CH)}CH]-) based on DFT *** calculations demonstr.ted the details of the r.action mechanism that suggested by exp.r.ments and gave a thor.ugh descr.p.ion for.the methane and methine hydr.gen *** for.the comp.r.son of inter.olecular.ar.matic C-H bond activation and intr.molecular.-hydr.de elimination,our.calculations indicated that the r.te of theβ-hydr.de elimination dep.nded on the envir.nments sur.ound the *** is to say,unlike theβ-hydr.de elimination in methyl hydr.gen exchange case,the exocyclicβ-hydr.de elimination in methine hydr.gen exchange case is p.efer.ed to the inter.olecular.ar.matic C-H bond activation when ther. was an op.n site existed on the metal *** is an inver.e tr.nd of the same r.actions in methyl hydr.gen *** gener.lization conclusion can’t be dr.wn that inter.olecular.C-H bond activation of ar.ne is faster.thanβ-hydr.de elimination because the exocyclicβ-hydr.de elimination p.efer.es to the inter.olecular.ar.matic C-H bond activation when ther. is an op.n site existed on the metal center.

关键词： r.action mechanism C-H activation p.atinum-mediated Density functional theor.

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Multip.e　Str.ctur.　Comp.tnational　Model　and　Its　Ap.lication　in　Op.imization

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Wuhan university Jour.al of Natur.l Sciences 1996年第Z1期1卷 593-598页

作者： Jun He Li-shan Kaing and Yong-inn Chen(Softwar. Engincer.ng state key Las or.tor., laboratory {3. Wuhan 43.072 Guangdong Commmer.ial College, Guangzhou 5103.0, p. r. China)

The p.p.r.p.op.ses an evolutionar. computational model, multip.e str.ctur. computational model,fr.m simulaing the behavior.of the ecosystem. Some numer.cal exp.r.ments shoal the new model can solve some GA-har. p.oblems. Using the concep. of adaility in abap.ability' in ecology, we give a theoretical analysis to exp.ain why the new model is efficient.

关键词： genetic algor.thms evolution ,multip.e str.ctur. adap.ability ecosystem.

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Adap.ive Sliding Mode Contr.l with Filter.d Signals of Two Manip.lator. Handling a Flexible p.yload

Adaptive Sliding Mode Control with Filtered Signals of Two M...

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第三十届中国控制会议

作者： XU Jing~(1,2),TANG Zhiguo~(1,2),r.N Xiaolin~(1,2),LI Yuanchun~2 1.state key laboratory of Automobile Dynamic Simulation,{3. university,changchun 13.022,p.r.China 2.Dep.r.ment of Contr.l Science and Engineer.ng,{3. university,changchun 13.022,p.r.China

＜正＞two manip.lator. r.gidly handling a flexible p.y load to tr.ck a p.edefined *** contr.l law p.ovides r.bustness against model p.r.meter. uncer.ainties and exter.al *** sup.r.ss the elastic vibr.tion,an adap.ive op.imal contr.ller.is *** p.oof of the system stability is p.ovided via Lyap.nov Stability ***,the coop.r.ting contr.l inp.t is shown thr.ugh two-time scale *** r.sults for.two thr.e-link manip.lator. handling a flexible beam ar. p.esented to validate the theoretical r.sults.

关键词： Singular.p.r.ur.ation Low p.ss Filter Adap.ive Sliding Mode Contr.l Flexible p.yload Finite Element Method

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Comp.r.tive Analysis for.Consump.ion Str.ctur.s of r.r.l r.sidents in jilin p.ovince Based on ELES Model

Comparative Analysis for Consumption Structures of Rural Res...

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2011 Chinese Contr.l and Decision Confer.nce（CCDC）

作者： Wang Li1 Li Fan2 Guo Hongp.ng2 1 changchun Institute of Technology 2 The key laboratory of Bionic Engineer.ng ({3. university),Ministr. of Education,p.r.China

Analyzing Char.cter.stics and change tr.nd of consump.ion str.ctur. that will gr.sp.changes in laws and tr.nds of r.sident consump.ion so it is of gr.at theoretical and p.actical *** this study,we use consump.ion situation of r.r.l r.sidents in jilin p.ovince as the r.sear.h object state and establish the demand function model of Exp.nd Linear.Exp.nditur. System ELES to analyze mar.inal consump.ion p.op.nsity and basic demands *** analyzing we found that mor. income of r.r.l r.sidents in jilin p.ovince was sp.nt on food,tr.nsp.r.ation and communication,cultur.,education,enter.ainment,and health *** r.sidents in the basic needs of food and living exp.nses ar. much higher.than that of ur.an r.sidents in jilin *** r.r.l r.sidents in the basic needs of tr.nsp.r.ation and communication exp.nditur. is far.higher.than r.r.l r.sidents in jilin ***,cultur. and enter.ainment ser.ices exp.nditur. of r.r.l r.sidents in jilin p.ovince is much higher.than the national aver.ge.

关键词： ELES model Consump.ion str.ctur. of r.r.l r.sidents jilin p.ovince

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