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byyin

木虫 (正式写手)
★
csfn(金币+1,VIP+0):动员奖 ^_^
同学老板是搞聚合物构象计算机模拟的,动员他来写!
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71楼2008-01-03 11:57:37
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dewang20022006

木虫 (著名写手)
★ ★ ★ ★
csfn(金币+4,VIP+0):thanks ~
【老师/博士姓名】葛　蔚
【研究方向】多相流动、计算机仿真、复杂性科学
【所在单位】中国科学院过程工程研究所
【联系方式】010-82616050 wge@home.ipe.ac.cn
【单位&个人主页】http://159.226.63.9/ipe2005/human_resource/gew.htm
【简介】研究员，博士生导师。 1970年3月生， 浙江杭州人。中国颗粒学会理事，《China Particuology》和《化学反应工程与工艺》编委。
　　1988年考入哈尔滨工业大学热能工程专业，1998获工学博士学位。1993-1998年在中科院过程所参加颗粒流体系统的计算机模拟与仿真研究，提出了拟颗粒模型。1997年12月至1998年3月到德国汉堡技术大学J. Werther教授的研究组进行循环流化床多尺度计算方面的合作研究。1999-2001在中科院过程所从事博士后研究，后留所工作。其间进一步发展了拟颗粒模型，开展了多尺度方法的机理研究。同时与所内外人员合作实现了其大规模并行、建立了千亿次微机集群系统。初步实现了离散模拟的工业应用。  
　　现已发表论文60余篇（其中以第一作者或通讯作者发表SCI论文20余篇）。专著4章，主持翻译著作2本。申请发明专利4项，已授权的一项。目前主持国家自然科学基金重点基金、中科院知识创新工程及宝钢工业应用课题各一项。为基金委支持的创新群体成员。已主持完成自然科学基金面上项目、973项目子课题和中科院知识创新工程子课题各一项，工业应用课题四项。
　　主要研究方向为多尺度方法以及介观和微观模拟，主要研究对象为多相流动，纳微流动和传递过程，以及有关聚合物、乳液和生物体的复杂流动过程。研究重点是有关过程的非平衡热力学和统计力学分析、高性能计算及其工业应用。
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72楼2008-01-03 13:50:35
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alfalfa11

金虫 (正式写手)
★ ★ ★ ★ ★
zzgyb(金币+5,VIP+0):谢谢你的参与，希望继续关注计算模拟版
【老师/博士姓名】陈晋南
【研究方向】化工过程模拟与优化、聚合物加工与优化
【使用程序/方法】计算流体力学软件包Polyflow
【所在单位】北京理工大学
【联系方式】010-68945980  jnchen@bit.edu.cn
【单位&个人主页】http://grd.bit.edu.cn/daoshi/博导网页/陈晋南.htm
【简介】教授，博士生导师，留美博士和博士后。1986年自费到美国纽约市立大学研究生院攻读学位，1988年获得工学硕士学位，1994年同时获得物理硕士学位和工学博士学位。曾先后在纽约市立大学美国物理化学流体动力学研究所和美国约翰赫普金斯大学化工系作博士后研究工作。1996年，回到北京理工大学任教，曾任化工与材料学院教学副院长，从事教学、研究生培养和教学管理工作。曾任北理工校长助理，继续教育学院院长，现代远程教育学院的常务副院长。
      多年来从事化工过程动量、热量和质量传递的教学、科研及应用工作。多次出席国际会议宣读论文，如化学工程年会、工业和应用数学协会以及应用科学的国际会议，并参与了NASA关于太空失重条件下流体运动轨迹的数值模拟分析的课题。1996年，她回国工作，在国内率先引进了大型计算机软件和国外的新技术，建立了化工数值模拟实验室，进行高分子材料加工和化工过程的计算机仿真和数值模拟，2000年获得了国家自然科学基金，开展“聚合物双螺杆挤出加工的模拟仿真”，2001年获中国Fluent用户论文大会的优秀论文奖。聚合物加工的数值研究工作处于国内领先地位。所指导的研究生多人获得校优秀学位论文。回国10年来，她以极大的热忱投身管理、教学和科研工作，在国内外核心刊物上的发表科技论文近80篇，近20篇被SCI和EI收录。1999年，被北京市海淀紫竹院地区授予“巾帼十佳”，2000年，被北京市教育工会授予“巾帼风彩”光荣称号，2001年，被北京海淀区教育委员会评为海淀优秀教育工作者。
       鉴于陈晋南教授多年在科学研究方面取得的成果，2000年9月被剑桥人物志评为20 世纪杰出的知识分子（2000 Outstanding Intellectuals of the 20th Century）。

[ Last edited by alfalfa11 on 2008-1-3 at 18:33 ]
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己所不欲，勿施于人。 将心比心。 比上不足，比下有余。 知足常乐。
73楼2008-01-03 18:31:43
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lvzhu2007

荣誉版主 (著名写手)
★ ★ ★
csfn(金币+3,VIP+0):前面已经有人提供过杨老师资料，感谢 赫赫
杨金龙教授、博士生导师，男，汉族，1966年1月出生于江苏盐城。2000年国家杰出青年基金获得者，2001年教育部“长江学者奖励计划”特聘教授，专业：物理化学。

1991年博士毕业于中国科技大学基础物理中心凝聚态物理理论专业。1991年10月至1997年9月在中国科大基础物理中心任教。曾在意大利Padova大学、Cagliari大学、国际理论物理中心(ICTP)、香港科技大学、日本东京大学、香港大学和新加坡国立大学等单位工作和访问。从1997年10月起，为我校选键化学重点实验室副主任、教授、博士生导师。 2004年起任合肥微尺度物质科学国家实验室理论与计算科学研究部主任。

杨金龙教授的研究领域为理论和计算化学，一直致力于发展与应用第一性原理计算方法与模型研究小分子，原子团簇，纳米结构，固体表面与界面的结构和性质。近年来他和实验合作者在单分子化学物理领域取得若干重要研究成果，如首次确定C60在Si(111)7x7表面上的吸附取向（发表在Phys.Rev.Lett.上，美国物理学会物理新闻图片网新闻，1999年中国基础研究十大新闻之一）, 获得首张具有化学键分辨率的能够展示C60笼状结构的C60单分子STM图象(发表在2001年的Nature上，2001年中国基础研究十大新闻之一和2001年中国十大科技进展之一)，首次实现单分子自旋态控制(发表在2005年的Science上，2005年国内十大科技新闻之一和2005年中国十大科技进展之一)等，引起了国内外的广泛关注。

近期代表性论文：

1. Linear-scaling density matrix perturbation treatment of electric fields in solids,  Phys. Rev. Lett., 97(2006), 266402.  
2. One-dimensional transition metal-benzene sandwich polymers: Possible ideal conductors for spin transport,  J. Am. Chem. Soc., 128(2006), 2310.   
3.  Controlling the Kondo efect of an adsorbed magnetic ion through its chemical bonding, Science, 309(2005), 1542.

4.  Single C59N molecule as a molecular rectifier, Phys. Rev. Lett., 95(2005), 045502.

5.
Is mayenite without clathrated oxygen an inorganic electride? Angew. Chem. Int. Ed., 43 (2004), 6479.


所有论文
2006 Year TOP
2006-01 Linear-scaling density matrix perturbation treatment of electric fields in solids

Xiang HJ, Yang JL, Hou JG, Zhu QS

PHYSICAL REVIEW LETTERS 97 (26): Art. No. 266402 DEC 31 2006

2006-02 Electronic and magnetic properties of V-doped anatase from first principles

Du XS, Li QX, Su HB, Yang JL

PHYSICAL REVIEW B 74 (23): Art. No. 233201 DEC 2006

2006-03 Conduction mechanism of Aviram-Ratner rectifiers with single pyridine-sigma-C-60 oligomers

Wang B, Zhou YS, Ding XL, Wang KD, Wang XP, Yang JL, Hou JG

JOURNAL OF PHYSICAL CHEMISTRY B 110 (48): 24505-24512 DEC 7 2006

2006-04 Piezoelectricity in ZnO nanowires: A first-principles study

Xiang HJ, Yang JL, Hou JG, Zhu QS

APPLIED PHYSICS LETTERS 89 (22): Art. No. 223111 NOV 27 2006

2006-05 Single quintuple bond [PhCrCrPh] molecule as a possible molecular switch

Huang J, Li QX, Ren H, Su HB, Yang JL

JOURNAL OF CHEMICAL PHYSICS 125 (18): Art. No. 184713 NOV 14 2006

2006-06 A theoretical study on the excited states of MC3 (M = Sc, V, and Cr)

Yuan YB, Deng KM, Liu YZ, Tang CM, Lu GL, Yang JL, Wang X

EUROPEAN PHYSICAL JOURNAL D 40 (2): 243-246 NOV 2006

2006-07 Theoretical study on geometrical and electronic properties of anionic and neutral V2O6 clusters

Chen ZY, Yang JL

CHINESE JOURNAL OF CHEMICAL PHYSICS 19 (5): 391-394 OCT 27 2006

2006-08 Electronic and piezoelectric properties of BN nanotubes from hybrid density functional method

Xiang HJ, Chen ZY, Yang JL

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE 3 (5): 838-842 OCT 2006

2006-09 Electronic structures and optical properties of fullerene and organic molecule nanotube peapods

Liang WZ, Sun J, Yang JL

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE 3 (5): 843-851 OCT 2006

2006-10 Modeling STM images in graphene using the effective-mass approximation

Wang ZF, Xiang RX, Shi QW, Yang JL, Wang XP, Hou JG, Chen J

PHYSICAL REVIEW B 74 (12): Art. No. 125417 SEP 2006

2006-11 Geometric and electronic properties of endohedral Si@C-74

Tang CM, Yuan YB, Deng KM, Liu YZ, Li XY, Yang JL, Wang X

JOURNAL OF CHEMICAL PHYSICS 125 (10): Art. No. 104307 SEP 14 2006

2006-12 Charge and spin ordering in Na0.5CoO2 from the hybrid density functional study

Chen ZY, Xiang HJ, Li ZY, Yang JL

JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY 5: 515-522 Sp. Iss. SI, 2006

2006-13 Geometric and electronic properties of metallofullerene Fe@C-60

Tang CM, Deng KM, Yang JL, Wang X

CHINESE JOURNAL OF CHEMISTRY 24 (9): 1133-1136 SEP 2006

2006-14 Geometric and electronic properties of highly fluorinated fullerene C74F38

Wu HP, Lu GL, Yuan YB, Deng KM, Liu YZ, Yang JL

CHINESE PHYSICS LETTERS 23 (9): 2563-2565 SEP 2006

2006-15 Assignment of photoelectron spectra of SiN cluster

Yuan YB, Liu YZ, Deng KM, Yang JL

ACTA PHYSICA SINICA 55 (9): 4496-4500 SEP 2006

2006-16 Conformational flexibility and its effect on the vibrationally resolved absorption and fluorescence spectra of oligofluorenes

Sun J, Liang WZ, Zhao Y, Yang JL

APPLIED PHYSICS LETTERS 89 (7): Art. No. 071917 AUG 14 2006

2006-17 Geometric and electronic properties of Sc2C2@C-84

Wu HP, Deng KM, Lu GL, Yuan YB, Yang JL, Wang X

JOURNAL OF PHYSICS-CONDENSED MATTER 18 (31): 7115-7122 AUG 9 2006

2006-18 Structural and electronic properties of OsB2: A hard metallic material

Chen ZY, Xiang HJ, Yang JL, Hou JG, Zhu QS

PHYSICAL REVIEW B 74 (1): Art. No. 012102 JUL 2006

2006-19 Adsorption of hydrogen molecules on the platinum-doped boron nitride nanotubes

Wu XJ, Yang JL, Zeng XC

JOURNAL OF CHEMICAL PHYSICS 125 (4): Art. No. 044704 JUL 28 2006

2006-20 Structural and electronic properties of C-72 and La-2@C-72

Tang CM, Yuan YB, Deng KM, Yang JL

ACTA PHYSICA SINICA 55 (7): 3601-3605 JUL 2006

2006-21 Linear scaling calculation of maximally localized Wannier functions with atomic basis set

Xiang HJ, Li ZY, Liang WZ, Yang JL, Hou JG, Zhu QS

JOURNAL OF CHEMICAL PHYSICS 124 (23): Art. No. 234106 JUN 21 2006

2006-22 Density-functional energetics and frontier orbitals analysis for the derivatives of the nonclassical four-membered ring fullerene C-62

Lu GL, Yuan YB, Deng KM, Wu HP, Yang JL, Wang X

CHEMICAL PHYSICS LETTERS 424 (1-3): 142-145 JUN 12 2006

2006-23 Interplay between hydrogen bonding and electron solvation on hydrated TiO2(110)

Zhao J, Li B, Jordan KD, Yang JL, Petek H

PHYSICAL REVIEW B 73 (19): Art. No. 195309 MAY 2006

2006-24 Electronic excitation of polyfluorenes: A theoretical study

Liang WZ, Zhao Y, Sun J, Song J, Hu SL, Yang JL

JOURNAL OF PHYSICAL CHEMISTRY B 110 (20): 9908-9915 MAY 25 2006

2006-25 Effects of intramolecular hydrogen bonding on the ionization energies of proline

Tian SX, Yang JL

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 45 (13): 2069-2072 2006

2006-26 Ultrafast interfacial proton-coupled electron transfer

Li B, Zhao J, Onda K, Jordan KD, Yang JL, Petek H  

SCIENCE 311 (5766): 1436-1440 MAR 10 2006

2006-27 One-dimensional transition metal-benzene sandwich polymers: Possible ideal conductors for spin transport

Xiang HJ, Yang JL, Hou JG, Zhu QS

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 128 (7): 2310-2314 FEB 22 2006

2006-28 Single-electron tunneling spectroscopy of single C-60 in double-barrier tunnel junction

Li B, Zeng CG, Zhao J, Yang JL, Hou JG, Zhu QS

JOURNAL OF CHEMICAL PHYSICS 124 (6): Art. No. 064709 FEB 14 2006  

2006-29 Defects-enhanced dissociation of H-2 on boron nitride nanotubes

Wu XJ, Yang JL, Hou JG, Zhu QS

JOURNAL OF CHEMICAL PHYSICS 124 (5): Art. No. 054706 FEB 7 2006

2006-30 Geometric and electronic structures of metal-substitutional fullerene C59Sm and metal-exohedral fullerenes C60Sm

Lu GL, Deng KM, Wu HP, Yang JL, Wang X

JOURNAL OF CHEMICAL PHYSICS 124 (5): Art. No. 054305 FEB 7 2006

2006-31 AFM study of crystalline cellulose in the cell walls of straw

Li W, Yan LF, Yang JL

POLYMER INTERNATIONAL 55 (1): 87-92 JAN 2006

2005 Year TOP
2005-01 Density functional theory study of W-n (n=2-4) clusters

Zhang XR,Ding XL, Dai B, Yang JL

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 757 (1-3): 113-118 DEC 30 2005

2005-02 Are fluorinated boron nitride nanotubes n-type semiconductors?

Xiang HJ, Yang JL, Hou JG, Zhu QS

APPLIED PHYSICS LETTERS 87 (24): Art. No. 243113 DEC 12 2005

2005-03 Fermi surface topology of Na0.5CoO2 from the hybrid density functional

Chen ZY, Xiang HJ, Yang JL

CHINESE PHYSICS LETTERS 22 (12): 3155-3158 DEC 2005

2005-04 A comparative investigation on electronic structures and optical properties of C-60 polymers, periodic fulleriods and carbon nanotubes

Sun J, Liang WZ, Yang JL, Gao JS

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 755 (1-3): 105-111 NOV 30 2005

2005-05 Theoretical study of molecular nitrogen adsorption on Au clusters

Ding XL, Yang JL, Hou JG, Zhu QS

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 755 (1-3): 9-17 NOV 30 2005

2005-06 Electronic transport property of 4,4 '-bipyridine molecular junction

Li QX, Wu XJ, Huang J, Yang JL

ULTRAMICROSCOPY 105 (1-4): 293-298 NOV 2005

2005-07 Nonequilibrium electronic transport of 4,4 '-bipyridine molecular junction

Wu XJ,Li QX, Huang J, Yang JL

　
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74楼2008-01-04 13:40:44
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lvzhu2007

荣誉版主 (著名写手)
接上贴
JOURNAL OF CHEMICAL PHYSICS 123 (18): Art. No. 184712 NOV 8 2005

2005-08 Spin-unrestricted linear-scaling electronic structure theory and its application to magnetic carbon-doped boron nitride nanotubes

Xiang HJ, Liang WZ, Yang JL, Hou JG, Zhu QS

JOURNAL OF CHEMICAL PHYSICS 123 (12): Art. No. 124105 SEP 22 2005

2005-09 Electronic transport properties of Pd-H junctions between two PdHx (x=0, 0.25, 0.5, 0.75, 1) electrodes: A nonequilibrium Green's function study

Wu XJ, Li QX, Yang JL

PHYSICAL REVIEW B 72 (11): Art. No. 115438 SEP 2005

2005-10 Controlling the Kondo effect of an adsorbed magnetic ion through its chemical bonding

Zhao AD, Li QX, Chen L, Xiang HJ, Wang WH, Pan S, Wang B, Xiao XD, Yang JL, Hou JG, Zhu QS

SCIENCE 309 (5740): 1542-1544 SEP 2 2005

2005-11 Density functional theory study of W-5 clusters

Zhang XR, Ding XL, Yang JL

INTERNATIONAL JOURNAL OF MODERN PHYSICS B 19 (15-17): 2427-2432 Part 1, JUL 10 2005

2005-12 Single C59N molecule as a molecular rectifier

Zhao J, Zeng CG, Cheng X, Wang KD, Wang GW, Yang JL, Hou JG, Zhu QS

PHYSICAL REVIEW LETTERS 95 (4): Art. No. 045502 JUL 22 2005

2005-13 Controllable p and n doping of single-walled carbon nanotubes by encapsulation of organic molecules and fullerene: A theoretical investigation

Liang WZ, Yang JL, Sun J

APPLIED PHYSICS LETTERS 86 (22): Art. No. 223113 MAY 30 2005

2005-14 Wet electrons at the H2O/TiO2(110) surface

Onda K, Li B, Zhao J, Jordan KD, Yang JL, Petek H

SCIENCE 308 (5725): 1154-1158 MAY 20 2005

2005-15 A first-principles study of (R)- and (S)-PPA molecules on Cu(111)

Dai B, Yang JL, Hou JG, Zhu QS

JOURNAL OF PHYSICAL CHEMISTRY B 109 (18): 8833-8837 MAY 12 2005

2005-16 Half-metallic ferromagnetism in transition-metal encapsulated boron nitride nanotubes

Xiang HJ, Yang JL, Hou JG, Zhu QS

NEW JOURNAL OF PHYSICS 7: Art. No. 39 FEB 2 2005

2005-17 Recent progress in density functional theory and its numerical methods

Li ZY, He W, Yang JL

PROGRESS IN CHEMISTRY 17 (2): 192-202 MAR 2005

2005-18 Density functional calculations of the polarizability and second-order hyperpolarizability of C50Cl10

Yang Y, Wang FH, Zhou YS, Yuan LF, Yang JL

PHYSICAL REVIEW A 71 (1): Art. No. 013202 JAN 2005

2005-19 Geometrical, electronic, and magnetic properties of Na0.5CoO2 from first principles

Li ZY, Yang JL, Hou JG, Zhu QS

PHYSICAL REVIEW B 71 (2): Art. No. 024502 JAN 2005

2004 Year TOP
2004-01 Electron-phonon coupling in a boron-doped diamond superconductor

Xiang HJ, Li ZY, Yang JL, Hou JG, Zhu QS

PHYSICAL REVIEW B 70 (21): Art. No. 212504 DEC 2004

2004-02 Detecting surface resonance states of Si(111)-root 3x root 3-Ag with a scanning tunneling microscope

Chen L, Xiang HJ, Li B, Zhao AD, Xiao XD, Yang JL, Hou JG, Zhu QS

PHYSICAL REVIEW B 70 (24): Art. No. 245431 DEC 2004

2004-03 Is mayenite without clathrated oxygen an inorganic electride?

Li ZY, Yang JL, Hou JG, Zhu QS

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 43 (47): 6479-6482 2004

2004-04 Size-dependent tunneling differential conductance spectra of crystalline Pd nanoparticles

Wang B, Wang KD, Lu W, Yang JL, Hou JG

PHYSICAL REVIEW B 70 (20): Art. No. 205411 NOV 2004

2004-05 Fabrication of conjugated polymer arrays by spinodal dewetting

Yan LF, Yang JL, Zhou M, Zhu QS

POLYMER INTERNATIONAL 53 (12): 1968-1972 DEC 2004

2004-06 Hydrogen adsorption on zigzag (8,0) boron nitride nanotubes

Wu XJ, Yang JL, Hou JG, Zhu QS

JOURNAL OF CHEMICAL PHYSICS 121 (17): 8481-8485 NOV 1 2004

2004-07 First-principles lattice dynamics of NaCoO2

Li ZY, Yang JL, Hou JG, Zhu QS

PHYSICAL REVIEW B 70 (14): Art. No. 144518 OCT 2004

2004-08 A first-principles potential energy surface and vibrational states for hydrogen on Cu(100)

Lai WZ, Xie DQ, Yang JL, Zhang DH

JOURNAL OF CHEMICAL PHYSICS 121 (15): 7434-7439 OCT 15 2004

2004-09 Theoretical study on the electron transport properties of single molecular bridge

Wu Xj, Li QX, Huang J, Yang JL

ACTA PHYSICO-CHIMICA SINICA 20: 995-1002 Sp. Iss. SI, AUG 2004

2004-10 Theoretical study of nitric oxide adsorption on Au clusters
Ding XL, Li ZY, Yang JL, Hou JG, Zhu QS
JOURNAL OF CHEMICAL PHYSICS 121 (6): 2558-2562 AUG 8 2004

2004-11 Assignment of photoelectron spectra of AunO2- (n=2,4,6) clusters
Ding XL, Dai B, Yang JL, Hou JG, Zhu QS
JOURNAL OF CHEMICAL PHYSICS 121 (1): 621-623 JUL 1 2004

2004-12 Deformation-induced site selectivity for hydrogen adsorption on boron nitride nanotubes
Wu XJ, Yang JL, Hou JG, Zhu QS
PHYSICAL REVIEW B 69 (15): Art. No. 153411 APR 2004

2004-13 Adsorption energies of molecular oxygen on Au clusters
Ding XL, Li ZY, Yang JL, Hou JG, Zhu QS
JOURNAL OF CHEMICAL PHYSICS 120 (20): 9594-9600 MAY 22 2004

2004-14 A first-principles study on quasi-1D alkali metal chains within zeolite channels
Li ZY, Yang JL, Hou JG, Zhu QS
JOURNAL OF CHEMICAL PHYSICS 120 (20): 9725-9728 MAY 22 2004

2004-15 High-resolution scanning tunneling microscopy for molecules
Li B, Wang HQ, Yang JL, Hou JG
ULTRAMICROSCOPY 98 (2-4): 317-334 JAN 2004

2004-16 Inorganic electrides
Li ZY, Yang JL, Hou JG, Zhu QS
CHEMISTRY-A EUROPEAN JOURNAL 10 (7): 1592-1596 APR 2 2004

2004-17 Electronic transport in Z-junction carbon nanotubes
Zhang JT, Shi QW, Yang JL
JOURNAL OF CHEMICAL PHYSICS 120 (16): 7733-7737 APR 22 2004

2004-18 A theoretical study of the Y3O clusters

Gu GY, Dai B, Ding XL, Yang JL

EUROPEAN PHYSICAL JOURNAL D 29 (1): 27-31 APR 2004

2004-19 Direct visualization of straw cell walls by AFM
Yan LF, Li W, Yang JL, Zhu QS
MACROMOLECULAR BIOSCIENCE 4 (2): 112-118 FEB 20 2004

2004-20 A theoretical study of small copper oxide clusters: Cu2Ox (x=1-4)
Dai B, Tian L, Yang JL
JOURNAL OF CHEMICAL PHYSICS 120 (6): 2746-2751 FEB 8 2004

2003 Year TOP
2003-01 Tuning molecular orientation with STM at the solid/liquid interface
Xu QM, Han MJ, Wan LJ, Wang C, Bai CL, Dai B, Yang JL
CHEMICAL COMMUNICATIONS (23): 2874-2875 2003

2003-02 Unveiling metal-cage hybrid states in a single endohedral metallofullerene
Wang KD, Zhao J, Yang SF, Chen L, Li QX, Wang B, Yang SH, Yang JL, Hou JG, Zhu QS
PHYSICAL REVIEW LETTERS 91 (18): Art. No. 185504 OCT 31 2003

2003-03 Assignment of photoelectron spectra of AuX2 (X = Cl, Br, and I) clusters
Dai B, Yang JL
CHEMICAL PHYSICS LETTERS 379 (5-6): 512-516 OCT 6 2003

2003-04 First-principles study of small-radius single-walled BN nanotubes
Xiang HJ, Yang JL, Hou JG, Zhu QS
PHYSICAL REVIEW B 68 (3): Art. No. 035427 JUL 15 2003

2003-05 Disorder and suppression of quantum confinement effects in Pd nanoparticles
Hou JG, Wang B, Yang JL, Wang KD, Lu W, Li ZY, Wang HQ, Chen DM, Zhu QS
PHYSICAL REVIEW LETTERS 90 (24): Art. No. 246803 JUN 20 2003

2003-06 Inorganic electride: Theoretical study on structural and electronic properties
Li ZY, Yang JL, Hou JG, Zhu QS
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 125 (20): 6050-6051 MAY 21 2003

2003-07 Effects of discrete energy levels on single-electron tunneling in coupled metal particles
Wang B, Wang KD, Lu W, Wang HQ, Li ZY, Yang JL, Hou JG
APPLIED PHYSICS LETTERS 82 (21): 3767-3769 MAY 26 2003

2003-08 Excited states of the 3d transition metal monoxides
Dai B, Deng KM, Yang JL, Zhu QS
JOURNAL OF CHEMICAL PHYSICS 118 (21): 9608-9613 JUN 1 2003

2003-09 A theoretical study of the NiO2 species
Deng K, Yang JL, Zhu QS
JOURNAL OF CHEMICAL PHYSICS 118 (15): 6868-6873 APR 15 2003

2003-10 Theoretical study of small two-dimensional gold clusters
Zhao J, Yang JL, Hou JG
PHYSICAL REVIEW B 67 (8): Art. No. 085404 FEB 15 2003

2003-11 First-principles simulation of scanning tunneling microscopy images of individual molecules in alkanethiol self-assembled monolayers on Au(111)
Li B, Zeng CG, Li QX, Wang B, Yuan LF, Wang HQ, Yang JL, Hou JG, Zhu QS
JOURNAL OF PHYSICAL CHEMISTRY B 107 (4): 972-984 JAN 30 2003

2003-12 Low-temperature orientationally ordered structures of two-dimensional C-60
Yuan LF, Yang JL, Wang HQ, Zeng CG, Li QX, Wang B, Hou JG, Zhu QS, Chen DM
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 125 (1): 169-172 JAN 8 2003

2002 Year TOP
2002-01 A theoretical study of the Y4O cluster
Dai B, Deng KM, Yang JL
CHEMICAL PHYSICS LETTERS 364 (1-2): 188-195 SEP 23 2002

2002-02 Single-molecular imaging of anticoagulation factor I from snake venom by atomic force microscopy
Xu XL, Zhou YS, Liu QL, Hou JG, Yang JL, Xie YS
CHINESE JOURNAL OF CHEMISTRY 20 (9): 899-903 SEP 2002

2002-03 Scanning tunneling microscopy image contrast variation on a copper (II) complex adlayer with tip-sample separation
Wang ZG, Zeng QD, Wan LJ, Wang C, Yin SX, Bai CL, Wu XJ, Yang JL
SURFACE SCIENCE 513 (3): L436-L440 AUG 1 2002

2002-04 Hybrid density-functional study of SF5CF3
Li ZY, Yang JL, Hou JG, Zhu QS
CHEMICAL PHYSICS LETTERS 359 (3-4): 321-325 JUN 20 2002

2002-05 What can a scanning tunneling microscope image do for the insulating alkanethiol molecules on Au(111) substrates?
Zeng CG, Li B, Wang B, Wang HQ, Wang KD, Yang JL, Hou JG, Zhu QS
JOURNAL OF CHEMICAL PHYSICS 117 (2): 851-856 JUL 8 2002

2002-06 First-principles study of MgB2 (0001) surfaces
Li ZY, Yang JL, Hou JG, Zhu QS
PHYSICAL REVIEW B 65 (10): Art. No. 100507 MAR 1 2002

2002-07 Simulations of scanning tunneling microscope images for vanadyl phthalocyanine (VOPc) and vanadium phthalocyanine (VPc)
Li QX, Yang JL, Yuan LF, Hou JG, Zhu QS
ACTA PHYSICA SINICA 51 (3): 609-615 MAR 2002

2002-08 A first-principles study of acetylene and its evolution products on Cu(001)
Yuan LF, Yang JL, Li QX, Zhu QS
JOURNAL OF CHEMICAL PHYSICS 116 (7): 3104-3108 FEB 15 2002

2002-09 First-principles investigation for M(CO)(n)/Ag(110) (M = Fe, Co, Ni, Cu, Zn, and Ag; n = 1, 2) systems: Geometries, STM images, and vibrational frequencies
Yuan LF, Yang JL, Li QX, Zhu QS
PHYSICAL REVIEW B 65 (3): Art. No. 035415 JAN 15 2002

2001 Year TOP
2001-01 A first-principles study on the electronic structure of the first transition metal phthalocyanines
Li QX, Yang JL, Li ZY, Hou JG, Zhu QS
ACTA PHYSICA SINICA 50 (10): 1877-1883 OCT 2001

2001-02 Geometrical and electronic structures of vanadium clusters, and their evolution from molecular to bulk phase
Ding CG, Yang JL, Li QX
ACTA PHYSICA SINICA 50 (10): 1907-1913 OCT 2001

2001-03 Formation mechanism and structural and electronic properties of metal-substituted fullerenes C69M (M = Co, Rh, and Ir)
Ding CG, Yang YL, Han RS, Wang KL
PHYSICAL REVIEW A 64 (4): Art. No. 043201 OCT 2001

2001-04 Theoretical scanning tunnelling microscopy images of metal (Fe, Co, Ni and Cu) phthalocyanines
Li QX, Yang JL, Yuan LF, Hou JG, Zhu QS
CHINESE PHYSICS LETTERS 18 (9): 1234-1236 SEP 2001

2001-05 Theoretical study of alkali-atom insertion into small-radius carbon nanotubes to form single-atom chains
Yang JL, Liu HJ, Chan CT
PHYSICAL REVIEW B 64 (8): Art. No. 085420 AUG 15 2001

2001-06 Nonclassical behavior in the capacitance of a nanojunction
Hou JG, Wang B, Yang JL, Wang XR, Wang HQ, Zhu QS, Xiao XD
PHYSICAL REVIEW LETTERS 86 (23): 5321-5324 JUN 4 2001

2001-07 Relationship between the geometries, electronic structures, and dopant atom of C35B and C35N
Ding CG, Yang JL, Han RS, Wang KL
JOURNAL OF CHEMICAL PHYSICS 114 (21): 9375-9379 JUN 1 2001

2001-08 Orientational configurations of the C-60 molecules in the (2 x 2) superlattice on a solid C-60 (111) surface at low temperature
Wang HQ, Zeng CG, Wang B, Hou JG, Li QX, Yang JL
PHYSICAL REVIEW B 63 (8): Art. No. 085417 FEB 15 2001

2001-09 Surface science - Topology of two-dimensional C-60 domains
Hou JG, Yang JL, Wang HQ, Li QX, Zeng CG, Yuan LF, Wang B, Chen DM, Zhu QS
NATURE 409 (6818): 304-305 JAN 18 2001

2000 Year TOP
2000-01 Theoretical studies of neutral and cationic selenium clusters
Pan BC, Han JG, Yang JL, Yang SH
PHYSICAL REVIEW B 62 (24): 17026-17030 DEC 15 2000
2000-02 Negative differential-resistance device involving two C-60 molecules
Zeng CG, Wang HQ, Wang B, Yang JL, Hou JG
APPLIED PHYSICS LETTERS 77 (22): 3595-3597 NOV 27 2000

2000-03 Formation energies of topological defects in carbon nanotubes
Pan BC, Yang WS, Yang JL
PHYSICAL REVIEW B 62 (19): 12652-12655 NOV 15 2000

2000-04 A theoretical study of the CuO3 species
Deng K, Yang JL, Zhu QS
JOURNAL OF CHEMICAL PHYSICS 113 (18): 7867-7873 NOV 8 2000

2000-05 Hybrid density-functional study of Si-13 clusters
Deng K, Yang JL, Yuan LF, Zhu QS
PHYSICAL REVIEW A 62 (4): Art. No. 045201 OCT 2000

2000-06 Comment on "identifying molecular orientation of individual C-60 on a Si(111)-(7 X 7) surface" - Hou et al reply
Hou JG, Yang JL, Wang HQ, Li QX, Zeng CG, Lin H, Bing W, Chen DM, Zhu QS
PHYSICAL REVIEW LETTERS 85 (12): 2654-2654 SEP 18 2000

2000-07 A first-principles study on the structural and electronic properties of C-36 molecules
Yuan LF, Yang JL, Deng K, Zhu QS
JOURNAL OF PHYSICAL CHEMISTRY A 104 (28): 6666-6671 JUL 20 2000

2000-08 DFT investigation of the geometrical and electronic structures of C35X (X = B, N and Si) clusters
Ding CG, Yang JL, Cui XY, Wang KL
EUROPEAN PHYSICAL JOURNAL D 11 (1): 123-126 JUL 2000

2000-09 Calculated polarizabilities of small Si clusters
Deng K, Yang JL, Chan CT
PHYSICAL REVIEW A 61 (2): Art. No. 025201 FEB 2000
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wangmd1986

金虫 (小有名气)
★ ★ ★ ★ ★
csfn(金币+5,VIP+0):谢谢你的参与，希望继续关注计算模拟版
【老师/博士姓名】吴 海 龙
【研究方向】化学计量学
【使用程序】Matlab
【所在单位】湖南大学化学化工学院
【联系方式】 hlwu@hnu.cn
【单位&个人主页】http://cc.hnu.cn/index.phpoption ... d=33&Itemid=111【简介】1982年，湖南大学，理学学士（分析化学）
1985年，湖南大学，理学硕士（分析化学）
1992年，湖南大学，理学博士（分析化学）
1998年，日本千叶大学，工学博士（应用化学）
1992.11-12，国家高级教育行政学院首届学位与研究生培养
管理干部培训班，结业（国务院学位办）
2003.9－12，日本千叶大学，高级访问学者
（日本国际教育协会）


二、主要代表著作1. 姚守拙*，沈国励，吴海龙，“毛果芸香碱选择性电极的研制”，药物分析杂志， 4（5）：281-284（1984）
2. 吴海龙，俞汝勤*，“以Amberlite LA-2作中性载体的PVC膜pH敏感电极”，分析仪器，（2）：6-9（1986）
3. Hai-Long Wu，Ru-Qin Yu,“A PVC Membrane pH Sensitive Electrode Based on Methyldioctadecylamine as Neutral Carrier”， Talanta, 1987， 34(6)：577-579
4. 吴海龙，“多元弱酸（碱）混合体系缓冲容量通用算法及其应用”，化学通报，（1）：51-53（1990）
5. 吴海龙，高红峡，俞汝勤，“混料回归设计与可变容差单纯形法联合用于PVC膜pH电极的膜组成优化”，化学传感器， 10（2）：30-34（1990）
6. 吴海龙，俞汝勤，曾北危，关淑樵，“长江干流（上中游段）水环境痕量金属元素及限制的多元统计分析，见章申等主编“化学元素水环境背景值研究”，测绘出版社，1990年11月，p260-278
7. 吴海龙，曾北危，俞汝勤， “对应分析用于中国茶叶化学数据的综合分析”，分析化学，1991, 19（4）: 456-459
8. 吴海龙，李素芳，俞汝勤，“可变容差多面体法用于多种维生素的同时测定”，药学学报，26（3）：214-218（1991）
9. 吴海龙，袁若，俞汝勤，“中性载体液膜pH电极发展的若干问题”，化学传感器， 11（3）：1-11（1991）
10. 袁若，吴海龙，俞汝勤*，章咏华等， “异菸酸十六烷脂作中性载体的镍离子选择电极”，高等学校化学学报， 13（1）：27-30（1992）
11. Ruo Yuan, Hai-Long Wu,  Ru-Qin Yu*, “Membrane pH-sensitive electrodes based on new  nitrogen-containing neutral carriers”, Scientia Sinica (Series B), （5）：455-462（1992）
12. Hai-Long Wu*, K. Oguma , Ru-Qin Yu, “Simple multivariate calibration method with an appropriate number of principal components by using singular value decomposition and cross-validation procedures”, Analytical Sciences, 10: 875-880(1994)
13. Hai-Long Wu, Y. Hayashibe, Y. Sayama, K. Oguma*, “A computer controlled variable-volume injector for flow-injection analysis”, Analytical Sciences, 11: 401-404(1995)
14. 陈展光，吴海龙*，等，“多元分辨校正模型与方法研究”，分析科学学报， 13：10-14(1997)
15. Hai-Long Wu, Yu-Qi Feng, M.Shibukawa, K.Oguma*, “Alternative algorithm for simultaneous determinations of components poorly resolved by liquid chromatography with multiwavelength detection”, Analytical Sciences, 13:99-106(1997)
16. Hai-Long Wu, M.Shibukawa, K.Oguma*, “Second-order calibration based on alternating trilinear decomposition: A comparison with the traditional PARAFAC algorithm”, Analytical Sciences, 13S:53-58(1997)
17. Hai-Long Wu, M.Shibukawa,  K.Oguma*, “An alternating trilinear decomposition method with application to calibration of HPLC-DAD for simultaneous determination of overlapped chlorinated aromatic hydrocarbons”, Journal of Chemometrics, 12:1-26(1998)
18. 梁逸曾、吴海龙、俞汝勤， “化学计量学”， 现代科学仪器，（5）:3-8(1998)
19. 吴海龙、梁逸曾、俞汝勤， “分析化学计量学”， 分析实验室， 18:94-101(1999)
20. Jian-Hui Jiang, Hai-Long Wu, Ru-Qin Yu*,“Alternating coupled vectors resolution  methods for trilinear analysis of three-way data”, Journal of Chemometrics, 13:557-578(1999)
21. Jian-Hui Jiang, Hai-Long Wu, Zeng-Ping Chen, Ru-Qin Yu*, “Coupled vectors resolution method for chemometric  calibration with three-way data”, Analytical Chemistry, 71:4254-4262(1999)
22. Yang Li, Jian-Hui Jiang, Hai-Long Wu, Zeng-Ping Chen, Ru-Qin Yu*,“Alternating coupled matrices resolution method for three-way arrays analysis", Chemometrics and Intelligent Laboratory Systems, 52:33-43(2000)
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76楼2008-01-06 11:03:56
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pipizhu2007

铁虫 (正式写手)
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csfn(金币+5,VIP+0):谢谢你的参与，希望继续关注计算模拟版
这位老师是我们人大物理系的兼职博导,在计算物理方面作了很多工作哦

   汤雷翰博士现为香港浸会大学教授,中国人民大学吴玉章讲座教授.

　汤雷翰是国际知名理论物理学家，他在准晶、超导、自旋玻璃、动力学生长、时空混沌、经济物理、生物物理的数值模拟和解析理论研究中取得了重要成果。近15年来在世界一流刊物上发表论文60多篇，已经在物理学最具权威的刊物Physical Review Letters（影响因子7.2）上发表了17篇高水平论文。



Condensed Matter Theory and Statistical Physics, Nonlinear Dynamics of Spatially Extended Systems, Theoretical and Computational Biology.

Selected Publications:


Hong Kong Baptist University
Last Update: Saturday, March 31, 2007
Prof. Tang, Lei-han
TANG, Lei Han - Professor


Contact: Rm. T903, HKBU; (852) 3411-7031; lhtang@hkbu.edu.hk

Web site: Condensed Matter Theory and Biophysics Lab
1.
L.H. Tang, and P.Q. Tong, "Zerio-temperature criticality of the two-dimensional gauge-glass model", Phys. Rev. Lett. 94, 207204 (2005).

2,
A. Mishra, M. Ma, F.-C. Zhang, S. Gürtler, L.H. Tang, and S. Wan, "Directional ordering of fluctuations in a two-dimensional compass model", Phys. Rev. Lett. 93, 207201 (2004).

3.
T. Hwa, E. Marinari, K. Sneppen, and L.H. Tang, "Localization of Denaturation Bubbles in Random DNA Sequences", Proceedings of the National Academy of Sciences, USA. 100, 4411-4416 (2003).

4.
L.H. Tang and Q.H. Chan, "Finite-size and Boundary effects on the I-V Characteristics of Two-dimensional Superconducting Networkds", Phys. Rev. B 67, 024508 (2003).

5.
Q.H. Chen, L.H. Tang, and P.Q. Tong, "Anomalous Finite-sie Effect in Superconducting Josephson Junction Arrays", Phys. Rev. Lett. 87, 067001 (2001).

6.
L.H. Tang, and H. Chate, "Rare-event induced binding of heteropolymers", Phys. Rev. Lett. 86, 830 (2001).

7.
G.S. Tian, L.H. Tang and Q.H. Chen, "Superconducting Correlations in Ultra-small Metallic Grains", Europhys. Lett. 50, 361 (2000).

8.
L.H. Tang, P. Smilauer, and D.D. Vvedensky, "Noise-assisted Mound Coarsening in Epitaxial Growth", Euro. J. Phys. B 2, 409 (1998).

9.
I.S. Aranson, H. Chate, and L.H. Tang, "Spiral Motion in a Noisy Complex Ginzburg-Landau Equation", Phys. Rev. Lett. 80, 2646 (1998).

10.
L.H. Tang, "Vortex Statistics in a Disordered Two-Dimensional XY Model", Phys. Rev. B 54, 3350 (1996).

11.
L.H. Tang, "Nonequilibrium Surfaces", in Annual Reviews of Computational Physics II, edited by D. Stauffer, World Scientific, Singapore, p.137 (1995).

12.
L.H. Tang, M. Kardar, and D. Dhar, "Driven Depinning in Anisotropic Media", Phys. Rev. Lett. 74, 920 (1995).
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chongzi728

金虫 (小有名气)

南京大学陈兆旭 教授 博导

★ ★ ★ ★
csfn(金币+4,VIP+0):谢谢你的参与，希望继续关注计算模拟版
【老师/博士姓名】陈兆旭 教授 博导
【研究方向】主要从事金属及金属氧化物固体表面的多相催化反应的理论研究。
【使用程序/方法】Gaussian，vasp，castep等计算软件，
【所在单位】南京大学化学化工学院理论与计算化学研究所
【联系方式】
电话: 025-83593400
传真: 025-83686553
Email: zxchen@nju.edu.cn
【单位&个人主页】http://itcc.nju.edu.cn/itcc/zxchen/index.html
【简介】基本简历及科研介绍
陈兆旭先生于1999年在南京理工大学获得博士学位，1999年6月至2001年10月为南京大学化学系博士后，2001年11月至2004年7月在Technische Universität München物理与理论化学研究所从事表面催化的理论研究，自2004年起在南京大学理论与计算化学研究所工作，现为南京大学教授。

2001年 全国优秀博士学位论文

科研项目

金属及金属氧化物组装修饰的多孔催化材料
"973"子课题 (2004.01-2008.12)

甲醇水蒸汽重整反应机理的理论研究
全国优秀博士学位论文专项资金 (2002.01-2006.12)

代表著作

四唑化学的现代理论, 肖鹤鸣、陈兆旭著, 科学出版社,2000

发表文章数十篇，目前组内有2博士，2博士后，一名博后出站，2名博士毕业
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lei0736

荣誉版主 (职业作家)

优秀版主
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zzgyb(金币+5,VIP+0):谢谢你的参与，希望继续关注计算模拟版
【老师/博士姓名】胡望宇
【研究方向】  原子尺度材料设计理论 纳米物理 晶体缺陷 表面聚集、吸附与催化 轻元素在金属与合金中的行为 表面涂层
【使用程序/方法】MC,MD,VASP,MS,WIN2K
【所在单位】湖南大学物理与微电子科学学院

【简介】 工作经历:
1996.6—1999.6   湖南大学   副教授
1999.6—         湖南大学   教授
1999.9-1999.12   英国Liverpool大学   研究员 (英国皇家学会资助)
2001.1—         湖南大学   博士生导师
2001.2—2003.2   日本丰桥技术科学大学  研究员 （日本学术振兴会资助）
2003.6—         湖南大学高性能计算中心  主任
2004.11—2004.12  日本明治大学工学部  访问教授

所参加或主持的各类科研项目及所获人才基金项目清单：
1)        稀土镁合金的合金化微观机理的原子模拟研究
2)        纳米铝化物涂层的力学性能与原子模拟
3)        纳米材料微结构和力学性能的原子模拟
4)        钯和镧镍铝中氦行为的EAM解析。
5)        纳米结构金属热学和力学性能的原子模拟
6)        金属中氦行为的EAM解析
9)        hcp金属与合金的分析型EAM多体势
10)        预测金属间化合物扩散和力学性能的理论模型研究



获奖项目:
1．        《嵌入原子方法理论及其在材料科学中的应用——原子尺度材料设计理论》,第十四届中国图书奖（2004年），排名第二。
2．        新型化学镀合金镀层的基础性研究，获98年度国家机械工业局科技进步二等奖，排名第一。
3．        固体非晶态纳米粉末的基础研究，获99年度国家机械工业局科技进步二等奖，排名第五。
4．        非晶合金形成理论研究，获92年度机械电子工业部科技进步三等奖，排名第四。


学术状况:
湖南大学“材料物理与化学”博士学科点学术带头人
湖南省普通高校学科带头人培养对象
教育部跨世纪优秀人才

已出版的专著：
张邦维，胡望宇，舒小林，《嵌入原子方法理论及其在材料科学中的应用——原子尺度材料设计理论》, 华夏英才基金资助，湖南大学出版社出版，2003. 4.

论文目录:
2007
175, Dong Chen, Wangyu Hu, Jianyu Yang, Lixian Sun, The dynamics diffusion behaviors of 2D small Fe clusters on Fe, (110) surface, J. Phys.: Condens. Matter 19 (2007) 446009
174, Meng-Qiu Cai, Guo-Wei Yang, Xin Tan, Yun-Lun Cao, Ling-Ling Wang, Wang-Yu Hu, Yan-Guo Wang, First-principles study of pressure-induced metal-insulator transition in BiNiO3, APPLIED PHYSICS LETTERS,91(2007) 101901
173, Hai-Liang Chu, Shu-Jun Qiu, Li-Xian Sun, Yao Zhang, Fen Xu, Tao Jiang, Wei-Xue Li, Min Zhu, Wang-Yu Hu, The improved electrochemical properties of novel La-Mg-Ni-based hydrogen storage composites, ELECTROCHIMICA ACTA, 52(2007) 6700-6706
172, Jianyu Yang, Wangyu Hu, Shifang Xiao, Surface melting of close-packed Mg(0001), Solid State Communications, 143(2007)545-549
171, Yurong Wu, Wangyu Hu, Molecular dynamics simulations of thermodynamics, elastic constants and solid solution strengths for Mg-Gd alloys, EUROPEAN PHYSICAL JOURNAL B 57(2007)305-312
170, Meiheng Li, Xiaofeng Sun, Wangyu Hu, Hengrong Guan, Thermal shock behavior of EB-PVD thermal barrier coatings,SURFACE & COATINGS TECHNOLOGY 201(2007)7387-7391
169, Meng-Qiu Cai, Ji-Cheng Liu, Guo-Wei Yang, Yun-Lun Cao, Xin Tan, Xin-Yi Chen, Yan-Guo Wang, Ling-Ling Wang, Wang-Yu Hu, First-principles study of structural, electronic, and multiferroic properties in BiCoO3, JOURNAL OF CHEMICAL PHYSICS 126(2007)154708
168, Meng-Qiu Cai, Ji-Cheng Liu, Guo-Wei Yang, Xin Tan, Yun-Lun Cao, Wang-Yu Hu, Ling-Ling Wang and Yan-Guo Wang, Ab initio study of rumpled relaxation and core-level shift of barium titanate surface, Surface Science, 601(2007) 1345-1350.
167, WH Qi，MP Wang，Wangyu Hu，Surface-area-difference model for melting temperature of metallic nanocrystals，Solid State Phenomena, 121-123(2007) 1181-1187  
166, Wangyu Hu，SF Xiao，JY Yang，Inhomogeneous lattice distortion in Ag Nanoparticles, Solid State Phenomena, 121-123(2007)1045-1048
165, Jianyu Yang, Wangyu Hu, Shifang Xiao, et.al. Surface melting of close packed Mg(0001), compared with Al(111), Phys. Stat. Sol., 244(2007)1913-1924
164, C. Wen, W. Xu, W.Y. Hu and P.D. Hodgson, “Hydroxyapatite/titania sol-gel coating on titanium-zirconium alloy for biomedical applications,” Acta Biomater., 3(2007)403-410.
163, Bingyun Ao, Xiaolin Wang, Wangyu Hu, Jianyu Yang, Jixing Xia. Atomistic study of small helium bubbles in plutonium. Journal of Alloys and Compounds, 444/445(2006)300-304.
162, Yurong Wu, Wangyu Hu, Shanglei Yang, Songnian Lou, Solid solution mechanism and thermodynamic properties of TieRe alloy system: Experiment and theory, Intermetallics，15(2007)1116-1121
161, Xiyuan Yang, Wangyu Hu, Xiaojian Yuan, Melting mechanisms of Nb(111) plane with molecular dynamics simulations, Physics Letters A 365(2007)161-165

2006

160, XL Shu, Q Chen, ZY Chen, Wangyu Hu, Structural defects in L10 FePt by modified analytic embedded-atom method, TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, 16(2006)2034-2037
159, SF Xiao，Wangyu Hu，JY Yang，Melting temperature: From nanocrystalline to amorphous phase，JOURNAL OF CHEMICAL PHYSICS 125: Art. No. 184504(2006)
158, SF Xiao，Wangyu Hu，Comparative study of microstructural evolution during melting and crystallization ，JOURNAL OF CHEMICAL PHYSICS 125 (1): Art. No. 014503 ( 2006)
157, Z Zhang，Wangyu Hu，SF Xiao, Melting, melting competition and structural transitions between shell-closed icosahedral and octahedral nickel nanoclusters, Phys. Rev. B73 (2006)125443.
156，Cai MQ，Zhang YJ, Yang GW, Wangyu Hu，Ab initio study of structural and electronic properties of SrTiO3 (001) oxygen-vacancy surfaces, JOURNAL OF CHEMICAL PHYSICS 124 (17): Art. No. 174701 ( 2006)
155, Shifang Xiao,Wangyu Hu,Wenhua Luo, Yurong Wu, Huiqiu Deng, Size effect on alloying ability and phase stability of immiscible bimetallic nanoparticles. Eur. Phys. J. B, 2006, 54: 479-484
154, JY Yang，Wangyu Hu，Anharmonicity in Al vicinal Surfaces of (100) with (111) Step， Applied Surface Science , 252 (2006) 4923–4930
153，SF Xiao，Wangyu Hu，Molecular dynamics simulations of grain growth in nanocrystalline Ag，Journal of Crystal Growth 286 (2006) 512-517
152， YR Wu，Wangyu Hu，SC Han, Theoretical calculation of thermodynamic data for gold-rare earth alloys with the embedded-atom method，Journal of Alloys and Compounds, 420(2006) 83-93
151， JY Yang，Wangyu Hu，SF Xiao，Anharmonic effects on Be(0001): a molecular dynamics study, Computational Materials Science , 37(2006)607-612
150, MH Li，XF Sun，Wangyu Hu，HR Guan，Hot corrosion of a single crystal Ni-base superalloy by Na-salts at 900oC ，OXIDATION OF METALS 65 (1-2): 137-150 FEB 2006
149， JX Xia，Wangyu Hu，JY Yang，BY Ao，XL Wang，A study of the behavior of helium atoms at Ni grain boundaries，phys. stat. sol. (b) 243 (2006)2702-2710
148， BY Ao，JY Yang，XL Wang，Wangyu Hu，Atomistic behavior of helium–vacancy clusters in aluminum， Journal of Nuclear Materials, 350(2006)83-88
147，JX Xia，Wangyu Hu，JY Yang，BY Ao，XL Wang，A comparative study of helium atom diffusion via an interstitial mechanism in nickel and palladium，phys. stat. sol. (b) 243, No. 3, 579–583 (2006)
146, MZ Wei，SF Xiao，XJ Yuan，Wangyu Hu，Molecular dynamics simulation of
thermal stability of nanocrystalline vanadium, Science in China: Series E Technological Sciences, 49 (2006) 400-407.
145, ZH Zeng，HQ Deng，WX Li，Wangyu Hu，Density function theory calculation of oxygen adsorption on Au (111) surface, ACTA PHYSICA SINICA， 55(2006)3157-3164.
144，W Xu，Wangyu Hu，CE Wen，Sol-gel derived hydroxyapatite/titania biocoatings on titanium substract, Mater. Lett., 60(2006)1575-1578.
143, MH Li，XF Sun，Wangyu Hu，HR Guan，Thermocyclic behavior of sputtered NiCrAlY/ EB-PVD7wt.%Y2O3-ZrO2 thermal barrier coatings, Surf. Coat. Tech., 200 (2006)3770-3774.
142，Duan, D.L., Li S, Zhang, R.L.,  Wangyu Hu , Li SZ， Evaluation of adhesion between coating and substrate by a single pendulum impact scratch test ，Thin Solid Films 515 (4), pp. 2244-2250
141, W Xu，Wangyu Hu，MH Li，CE Wen，Sol-gel derived HA/TiO2 double coatings on Ti scaffolds for orthopaedic applications，TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA 16: S209-S216 Part A Sp. Iss. 1 JUN 2006
140, JX Xia，Wangyu Hu，JY Yang，BY Ao，XL Wang，Diffusion behaviors of helium atoms at two Pd grain boundaries，TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA 16: S804-S807 Part B Sp. Iss. 1 JUN 2006
139, LB Hou，HQ Deng，Wangyu Hu，Adsorption of hydrogen atoms on Pd (211), (311) and (511) stepped defective surfaces，TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA 16: S820-S823 Part B Sp. Iss. 1 JUN 2006
138， JY Yang，BY Ao，Wangyu Hu，JX Xia，XL Wang，The Formation Energies and Binding Energies of Helium Vacancy Cluster: Comparative Study in Ni and Pd，Journal of Physics: Conference Series 29 (2006) 190–193
137，XY Yang, Wangyu Hu，XJ Yuan, Molecular-dynamics study of thermodynamic melting of Nb and W (001) surfaces，The Chinese Journal of Nonferrous Metals，16(2006)1171-1176.
136，MH Li，Wangyu Hu，XF Sun，HR Guan，ZQ Hu，Apparent indentation size effect of EB-PVD thermal barrier coatings, RARE METAL MATERIALS AND ENGINEERING , 35(2006)186-188.
135，MH Li，Wangyu Hu，XF Sun，HR Guan，ZQ Hu，Study on elastic modulus and fracture toughness of an EB-PVD thermal barrier coatings, RARE METAL MATERIALS AND ENGINEERING , 35(2006) 577-580.
134，XY Yang, XJ Yuan, Wangyu Hu，Molecular-dynamics study of thermodynamic melting of the vanadium，RARE METAL MATERIALS AND ENGINEERING,35 (2006) 562-566

2005
133，XY Yuan, XJ Yuan, Wangyu Hu，Review of the thermal properties of refractory metals，RARE METAL MATERIALS AND ENGINEERING,34 (2005) 1349
132，HX Xiao, HQ Deng, Wangyu Hu, Hydrogen adsorption and oissociation on the Ni(511) stepped surface, CHINESE JOURNAL OF CHEMICAL PHYSICS，18(2005)1048
131，MZ Wei, XJ Yuan, Wangyu Hu，Preparation and properties of nanocrystalline refractory metals， Materials Review，19(2005) 17
130，Z Zhang，Wangyu Hu, Magic numbers of nickel clusters studied within MAEAM and compared with experiments, Proceedings of the joint conperence of ICCP6 and CCP2003, p170.
129，HQ Deng, Wangyu Hu,XL Shu, BW Zhang，Face and temperature-dependent surface segregation in Pt25Rh75 alloy, Proceedings of the joint conperence of ICCP6 and CCP2003, p110.
128，Huang WQ, Chen KQ, Shuai ZG, Wang LL, Wangyu Hu, Acoustic phonon transmission and thermal conductance in a double-bend quantum waveguide,  J. Appl. Phys., 98 (2005) 93524
127，BW Zhang，Edmund Taglauer，XL Shu，Wangyu Hu, HQ Deng, Simulation calculations of surface segregation for Au–Cu alloys using an analytic embedded atom model， phys. stat. sol. (a) 202 (2005) 2686–2699
126，Huang WQ, Chen KQ, Shuai ZG, Wang LL, Wangyu Hu, Localized electronic states in N-layer-based superlattices with structural defects， Physica E 28 (2005) 374-384
125，SF Xiao，Wangyu Hu，JY Yang，Melting Behaviors of Nanocrystalline Ag，J. Phys. Chem. B 2005, 109, 20339-20342
124，YR Wu，Wangyu Hu, DL Zhao,First-principles of magnetic microcosmic mechanism for Ni2MnGa Heusler alloys，The Chinese Journal of Nonferrous Metals，15(2005)1843.
123，JY Yang, Wangyu Hu,Molecular dynamics simulation of anharmonic effects for low Miller index surfaces of Ag，The Chinese Journal of Nonferrous Metals，15(2005)1859.
122, Zhang Z, Wangyu Hu, Xiao SF, Shell and subshell periodic structures of icosahedral nickel nanoclusters , JOURNAL OF CHEMICAL PHYSICS 122 (21): Art. No. 214501 JUN 1 2005
121, Qi WH, Wang MP, Zhou M, Wangyu Hu, Surface-area-difference model for thermodynamic properties of metallic nanocrystals, JOURNAL OF PHYSICS D-APPLIED PHYSICS 38 (9): 1429-1436 MAY 7 2005
120, Huang WQ, Chen KQ, Shuai ZG, Wang LL, Wangyu Hu, Lattice thermal conductivity in a hollow silicon nanowire , INTERNATIONAL JOURNAL OF MODERN PHYSICS B 19 (6): 1017-1027 MAR 10 2005
119, Huang WQ, Chen KQ, Shuai ZG, Wang LL, Wangyu Hu, Discontinuity effect on the phonon transmission and thermal conductance in a dielectric quantum waveguide , PHYSICS LETTERS A 336 (2-3): 245-252 MAR 7 2005
118, Wangyu Hu, Xiao SF, Yang JY, Zhang Z, Melting evolution and diffusion behavior of vanadium nanoparticles, The European Physical Journal B, 45(2005)547-554.
117, X. L. Shu, Wangyu Hu, Point Defects and Re in L12 Ni3Al: Atomic Studies ,Materials Science Forum, 475-479 (2005)3091.
116, S. F. Xiao, Wangyu Hu, Molecular Dynamics Simulation of Compressive Mechanical Behavior of Nanocrystalline Fe, Materials Science Forum, 475-479 (2005)3291.

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刘靖尧教授

    女，博士，教授，博士生导师。1991年毕业于吉林大学物理系，获学士学位，1991－1997就读吉林大学理化所，先后获硕士和理学博士学位。曾于2004年至2006年，在美国密歇根大学大气海洋空间科学系作访问研究。自1995年以来一直在吉林大学理论化学研究所、理论化学计算国家重点实验室任教。主要从事量子化学基础理论、计算和分子反应动力学方面的研究工作。发展了孪函数多组态自洽场理论方法，并编制了以这套基矢为基础的多组态自洽场计算程序，可将之推广于基态及激发态的研究中。近年来围绕与环境污染相关的典型化学反应微观机理和动力学性质进行了深入系统的理论计算研究，揭示了一些大气中瞬变物种所参与的化学反应的微观机理及动力学演化规律，探索控制重要反应通道的方法，为治理和预防大气污染提供可靠的理论依据。围绕以上研究方向，现已在国际著名学术刊物上发表学术论文80余篇，全部为SCI收录刊物。

主持国家自然科学基金青年基金一项，并于2007年入选“教育部新世纪优秀人才支持计划”；作为主要研究者，先后参加并完成了国家自然科学基金九五重大项目子课题、国家自然科学基金项目重点项目、高等学校骨干教师资助计划等7项国家和教育部科研项目。2003年《几类重要化学微观过程及反应控制理论研究》科研成果获吉林省科学技术进步一等奖（第二获奖人）。

现主要研究方向包括： 1. 环境化学和大气化学中基元反应机理和速率常数的研究；2. 复杂化学反应机理的研究及产物分支比的预测；3. 一些重要光化学反应的理论研究。

email：ljy121@jlu.edu.cn

代表性成果论文目录：

1.        Ying Wang, Jing-yao Liu, Lei Yang, Xiao-lei Zhao, Yue-meng Ji, Ze-sheng Li, Theoretical studies and rate constant calculations of the reactions C2F5CHO with OH radicals and Cl atoms, J. Mol. Struct. (THEOCHEM) 2007, 820, 26-34

2.        Ying Wang, Jing-yao Liu, Ze-sheng Li, Ab Initio Direct Dynamics Studies on the Reactions of Chlorine Atom with CH3-nFnCH2OH (n=1-3), J. Comput. Chem. 2007, 28, 2517-2530

3.        Yue-meng Ji, Ze-sheng Li, Jing-yao Liu, On the kinetic mechanism of reactions of hydroxyl radical with CHF2CH3-nFn (n=1-3), Theor. Chem. ACC., 2007, 118, 315-323

4.        Ying Wang, Jing-yao Liu, Lei Yang, Xiao-lei Zhao, Yue-meng Ji, Ze-sheng Li, Direct Dynamics Studies on Hydrogen Abstraction Reactions of CH3CHFCH3 and CH3CH2CH2F with OH Radicals, J. phys. Chem. A 2007, 111, 7761-7770

5.        Hui Zhang, Gui-ling Zhang, Jing-yao Liu, Miao Sun, Bo Liu, Ze-sheng Li, Theoretical studies on the reactions Cl + CH3COCCl2X (X= F, Cl, Br), Chem. Phys. Lett. 2007, 442, 187-193

6.        Ying Wang, Jing-yao Liu, Ze-sheng Li, Direct dynamics study on hydrogen abstraction reaction of CF3CHOHCF3 with OH radical, Chem. Phys. 2007, 335, 28-36

7.        Xiao-lei Zhao, Yue-meng Ji, Ze-sheng Li, Ying Wang, Jing-yao Liu, On the kinetic mechanism of CHF2CHF2 and CHF2CF3 with X atoms (X=F, Cl) reactions, J. Mol. Struct. (THEOCHEM) 2007, 808, 17-24

8.        Jia-xu Zhang, Ze-sheng Li, Jing-yao Liu, Radical-molecule reaction CH2Cl + NO2: a mechanistic study, Theor. Chem. Acc. 2007, 117, 579-586

9.        Xiao-lei Zhao, Jia-xu Zhang, Jing-yao Liu, Xiao-tian Li, Ze-sheng Li, Theoretical study on the mechanism of the C2H + O reaction, Chem. Phys. Lett. 2007, 436, 41-46

10.    Lei Yang, Hong-qing He, Yue-meng Ji, Jing-yao Liu, Ze-sheng Li, Direct Ab Initio Dynamics Calculations of the Rate Constants for the Reaction of CHF2CF2OCH3 with Cl, Int. J. Chem. Kinet. 2007, 39, 221-230

11.    Yue-meng Ji, Xiao-lei Zhao, Ze-sheng Li, Jing-yao Liu, Kinetic Mechanism of the Hydrogen Abstraction Reactions of the Chlorine Atoms with CH3CF2Cl and CH3CFCl2: A Dual Level Direct Dynamics Study, J. Comput. Chem. 2007, 28, 975-983

12.    Ying Wang, Jing-yao Liu, Ze-sheng Li, Li Wang, Chia-chung Sun, Theoretical Study and Rate Constant Calculation for Reaction of CF3CH2OH with OH, J. Comput. Chem. 2007, 28, 802-810

13.    Lei Yang, Jing-yao Liu, Li Wang, Hong-qing He, Ying Wang, Ze-sheng Li, Theoretical Study of the Reactions CF3CH2OCHF2 + OH/Cl and its Product Radicals and Parent Ether (CH3CH2OCH3) with OH, J. Comput. Chem., (accepted)

14.    Yue-meng Ji, Xiao-lei Zhao, Jing-yao Liu, Ying Wang, Ze-sheng Li, Theoretical Dynamic Studies on the Reactions of CH3C(O)CH3-nCln (n = 0-3) with the Chlorine Atom, J. Comput. Chem. (accepted)

15.    Ying Wang, Jing-Yao Liu, Ze-Sheng Li, Li Wang, Jia-Yan Wu, and Chia-Chung Sun “Direct Dynamics Study on Hydrogen Abstraction Reaction of CF3CF2CH2OH with OH Radical” J. Phys. Chem. A. 2006, 110, 5853.

16.    Ying Wang, Jing-Yao Liu, Ze-Sheng Li, Li Wang, Jia-Yan Wu, and Chia-Chung Sun “Theoretical studies on dynamics and thermochemistry of the reactions CHClFCHO, CHF2CHO and CClF2CHO with the Cl atom” Chem. Phys. 2006, 324, 609.

17.    Yue-meng Ji, Li Wang, Ze-sheng Li, Jing-yao Liu, Chia-chung Sun, Theoretical dynamic studies on the reaction of CH3C(O)CH3-n with the hydroxyl radical and the chlorine atom, Chem.Phys.Chem. 2006, 7, 1741-1749.

18.    Hui Zhang, B Liu, Li Wang, XY Yu, Ze-sheng Li, Jing-yao Liu, Chia-Chung Sun, Theoretical study on the reaction Br+CH2BrCl, Chem. Phys. 2006, 325 (2): 531-537.

19.    Hui Zhang, Jia-yan Wu, Ze-sheng Li, Jing-yao Liu, Chia-chung Sun, Theoretical study on the Cl+CH3S(O)CH3 reaction, Chem. Phys. 2006, 324 (2-3): 291-297.

20.    Yue-meng Ji, Jia-yan Wu, Jing-yao Liu, Ze-sheng Li, Chia-Chung Sun, Theoretical study and rate constants calculation for the ClCH2OH+Clreaction, Chem. Phys. Lett. 2006, 417 (4-6): 345-350.

21.    Hong-qing He, Jing-yao Liu, Ze-sheng Li, Chia-chung Sun, Theoretical study for the reaction of C2H5Cl/C2D5Cl with Cl atom, Journal of Molecular Structure: THEOCHEM. 2006, 763, 59-66.

22.    Jia-xu Zhang, Ze-sheng Li, Jing-yao Liu, and Chia-chung Sun, Theoretical mechanistic study on the radical-molecule reaction of Ketenyl with nitrogen dioxide, J. Phys. Chem. A. 2006,110 (7), 2527-2534.

23.    Jia-xu Zhang, Ze-sheng Li, Jing-yao Liu, and Chia-chung Sun, Theoretical Study on the Mechanism of the CH2F + NO2 reaction, J. Comput. Chem. 2006, 27 (7), 894-905.

24.    Jia-xu Zhang, Ze-sheng Li, Jing-yao Liu, and Chia-chung Sun, Theoretical mechanistic study on the radical-molecule reaction of CHCl2/CCl3 with NO2, J. Comput. Chem. 2006, 27 (5), 661-671.

25.    Jia-xu Zhang, Ze-sheng Li, Jing-yao Liu, and Chia-chung Sun, Theoretical mechanistic study on the radical-molecule reaction of CH2OH with NO2, J. Phys. Chem. A. 2006, 110 (8), 2690-2697.

26.    Hui Zhang, Bo Liu, Li Wang, Ze-sheng Li, Jing-yao Liu, Xiao-yang Yu and Chia-chung Sun “Ab Initio Direct Dynamic Study on the Reaction Br atoms with CH3Br” Chem. Phys. Lett. 2006, 420, 12.

27.    Hong-qing He, Jing-yao Liu, Ze-sheng Li, Chia-chung Sun, Direct ab Initio Dynamics Calculation of the Reaction Rates of CH3OCl with OH, Journal of Physical Chemical A. 2005, 109, 3235-3240.

28.    Hong-qing He, Jing-yao Liu, Ze-sheng Li, Chia-chung Sun, Theoretical study for the reaction of CH3OCl with Cl atom, Journal of Computational Chemistry. 2005, 26, 642-650.

29.    Jia-xu Zhang, Jing-yao Liu, Ze-sheng Li, and Chia-chung Sun, Theoretical study on the reaction mechanism of the methyl radical with nitrogen oxides, J. Comput. Chem. 2005, 26 (8), 807-817.

30.    Jia-xu Zhang, Jing-yao Liu, Ze-sheng Li, and Chia-chung Sun, Theoretical study on reaction mechanism of the ketenylidene radical with nitrogen dioxide, J. Phys. Chem. A. 2005, 109 (29), 6503-6508.

31.    Jia-xu Zhang, Ze-sheng Li, Jing-yao Liu, and Chia-chung Sun, Theoretical Study on Reaction Mechanism of the Cyanogen Radical with Nitrogen Dioxide, J. Phys. Chem. A. 2005, 109 (45), 10307-10313.

32.    Li Wang, Jing-yao Liu, Ze-sheng Li, and Chia-chung Sun “Direct Dynamics Studies on the hydrogen abstraction reactions of F atom with CH3X (X=F, Cl, and Br)” J. Chem. Theory. Comput. 2005, 1, 201.

33.    Li Wang, Jing-yao Liu, Ze-sheng Li, and Chia-chung Sun “Theoretical study and rate constant calculation for the reactions of SH (SD) with Cl2, Br2, and BrCl” J. Comput. Chem. 2005, 26, 184.

34.    Li Wang, Jing-yao Liu, Ze-sheng Li, and Chia-chung Sun “DFT and Ab Initio Dual-level Direct Dynamics studies on the reactions of F atom with HOCl and HOBr” J. Phys. Chem. A. 2005,40, 9123.

35.    Li Wang, Jing-yao Liu, Ze-sheng Li, and Chia-chung Sun “Ab initio and DFT theoretical studies and Rate Constants Calculation on the reactions O (3P) atoms with HOX (X=Cl, Br)” Chem. Phys. Lett. 2005, 411, 225.

36.    Li Wang, Jing-yao Liu, Ze-sheng Li, and Chia-chung Sun “Dual-level direct dynamics study on the reactions of SH (SD) With F2” Int. J. Chem. Kinet. 2005, 37, 710.

37.    Ying Wang, Jing-yao Liu, Ze-sheng Li, Jia-yan Wu, Li Wang, and Chia-chung Sun “Ab initio direct dynamics studies on the reactions of chlorine atom with CH3-nClnCHO (n=1-3)” Chem. Phys. 2005,314, 329.

38.    Bin Jing, Jing-yao Liu, Ze-sheng Li, Ying Wang, Li Wang, Hong-qing He, and Chia-chung Sun “Direct Dynamics Studies on the hydrogen abstraction reactions CF3O + CH4(CD4) → CF3OH(CF3OD) + CH3(CD3)” J. Mol. Struc-Theochem. 2005, 732, 225.

39.    Hui Zhang, Jing-yao Liu, Ze-sheng Li, Li Sheng, Jia-yan Wu and Chia-chung Sun, Ab initio direct dynamics studies on the reaction Br + SiH4, Chem. Phys. Lett. 2005, 405 (1-3): 240-245.

40.    Hui Zhang, Jia-Yan Wu, Ze-Sheng Li, Jing-Yao Liu, Li Sheng and Chia-Chung Sun, Dual-level direct dynamics studies on the reaction Cl + CHBr2Cl, J. Comput. Chem. 2005, 26 (13): 1421-1426.

41.    Hui Zhang, Ze-sheng Li, Jia-yan Wu, Jing-yao Liu, Li Sheng and Chia-chung Sun, Dual-level direct dynamics studies on the reactions of OH radicals with SiH3CH3 and SiH4, Chem. Phys. Lett. 2005, 409 (4-6): 355-361.

42.    Hui Zhang, Jia-yan Wu, Ze-sheng Li, Jing-yao Liu, Li Sheng, Chia-chung Sun, Theoretical studies on the reaction OH+CH3SiH2CH3, J. Mol. Struc. (Theochem) 2005, 728 (1-3): 25-29

43.    Li Wang, Jing-yao Liu, Ze-sheng Li, and Chia-chung Sun “Direct ab initio dynamics studies on the hydrogen-abstraction reactions of OH radicals with HOX (X = F, Cl, and Br)” J. Comput. Chem. 2004, 25, 558.

44.    Jia-xu Zhang, Jing-yao Liu, Ze-sheng Li, and Chia-chung Sun, Theoretical study on reaction mechanism of the fluoromethylene radical with nitrogen dioxide, J. Comput. Chem., 2004, 25 (15), 1888-1894

45.  Jia-xu Zhang, Jing-yao Liu, Ze-sheng Li, and Chia-chung Sun, Theoretical study on the mechanism of the 1CHCl + NO2 reaction, J. Comput. Chem., 2004, 25 (9), 1184-1190.

46.  Jia-yan Wu, Jing-yao Liu, Ze-sheng Li, and Chia-chung Sun, Theoretical study for the reactions of CF3OCHF2 with the hydroxyl radical and chlorine atom, ChemPhysChem, 2004, 5, 1336.

47.  Hui Zhang, Ze-sheng Li, Jing-yao Liu, Li Sheng and Chia-chung Sun, Ab initio direct dynamics studies of the hydrogen abstraction on the reaction of Cl with CHBrF2, J. Mol. Struct. (Theochem), 2004,673, 23.

48.  Bo Li, Jing-yao Liu, Ze-sheng Li, Jia-yan Wu, and Chia-chung Sun, Theoretical Studies on Dynamics and thermochemistry of the reactions CF3CHCl2 + Cl → CF3CCl2 + HCl and CF3CHFCl + Cl → CF3CFCl + HCl, J. Chem. Phys., 2004,120, 6019.

49.  Jing-yao Liu, Ze-sheng Li, Zhen-wen Dai, Gang Zhang, and Chia-chung Sun, Dual-level Direct Dynamics Studies for the Hydrogen Abstraction Reaction of 1,1-Difluoroethane with O(3P), Chem. Phys.,2004, 296, 43.

50.  Li Sheng, Ze-sheng Li, Jing-yao Liu, Jing-fa Xiao, Chia-chung Sun, Theoretical Study on the Rate Constants for the C2H5 + HBr → C2H6 + Br Reaction, J. Comput. Chem., 2004, 25, 423.

51.  Li Sheng, Ze-Sheng Li, Jing-yao Liu, Jing-Fa Xiao, and Chia-Chung Sun, Ab Initio Direct Dynamics Studies on the Reaction of H Atom with CH3CH2Cl, J. Comput. Chem., 2004, 25, 7.

52.  Zhi-Gang Wei, Xu-Ri Huang, Yan-Bo Sun, Jing-yao Liu, Chia-Chung Sun A theoretical study on the potential energy surface of the 3C2+NO2 reaction, J. Mol. Struct. (Theochem), 2004, 671, 133.

53.  Jia-yan Wu, Jing-yao Liu, Ze-sheng Li, Xu-ri Huang, Chia-chung Sun, Theoretical Study and Rate Constant Calculation for the F + CHFO Reaction,   Chem. Phys. Lett. 2003, 369(3-4), 504-512.

54.  Jing-Fa Xiao, Ze-Sheng Li, Jing-yao Liu, Li Sheng, and Chia-Chung Sun Theoretical Study of the Hydrogen-Abstraction Reactions for CH3CX3 + Cl CH2CX3 + HCl (X = Cl and F) J. Phys. Chem. A, 2003, 107(2), 267-271.

55.  Li Sheng, Ze-sheng Li, Jing-yao Liu, Jing-fa Xiao, Chia-chung Sun. Theoretical study of the hydrogen-abstraction reaction of CHnCl3-n + HBr with n=1,2, Chem. Phys., 2003, 286, 219-225

56.  Jing-yao Liu, Ze-sheng Li, Zhen-wen Dai, Xu-ri Huang, and Chia-chung Sun, Direct dynamics study of hydrogen abstraction using density functional theory CF3CHFCF3 + O(3P) à CF3CFCF3 + OH reaction, Chem. Phys.,2003, 286(2-3), 173-180.

57.  Jing-yao Liu, Ze-sheng Li, Zhen-wen Dai, Xu-ri Huang, and Chia-chung Sun, Direct ab initio Dynamics Study on the Hydrogen Abstraction Reaction of CH3CCl3 + OH → CH2CCl3 + H2O, J. Phys. Chem. A, 2003, 107, 6231.
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