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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
75楼2008-01-04 13:41:10
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2006Jerry

金虫 (正式写手)

★ ★
csfn(金币+2,VIP+0):填不全没事情呀,能写多少就多少~~快填吧 ^_^
支持!
【老师/博士姓名】
【研究方向】
【使用程序】
【所在单位】
【联系方式】
【单位&个人主页】
【简介】基本简历及科研介绍
这些内容填不全啊?怎么办呢?
3楼2007-12-29 10:56:03
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fegg7502

荣誉版主 (知名作家)

优秀版主

★ ★ ★ ★ ★ ★
csfn(金币+6,VIP+0):Thanks~辛苦了
【老师/博士姓名】焦海军
【研究方向】事量子化学
【使用程序】DMOL,VASP,CASTEP,高斯
【所在单位】中国科学院山西煤炭化学研究所
【联系方式】
【单位&个人主页】http://www.sxicc.ac.cn/dispnews.asp?id=488
【简介】男, 1963年11月生,1985年毕业于山西师范大学化学系化学专业,获理学学士学位,1987年赴德国Erlangen-Nuremberg有机化学研究所留学,1992年获得理学硕士学位,1995年获得理学博士学位。毕业后在该所工作至2000年,随后赴法国国家科学研究中心固体材料研究所合作研究, 2001年返回德国,在Rostock大学工作。现为中国科学院山西煤炭化学研究所博士生导师。
焦海军博士多年来一直从事量子化学研究,在反应机理与过渡态、芳香性、过渡金属催化剂研究与新型材料设计方面有相当的积累,并与实验研究的最新结果密切结合,取得了一系列很有价值的研究成果,近年来在 J.Am.Chem.Soc.、Angew.Chem.Int.Ed. 等国际著名学术刊物发表论文140余篇。一、主要研究领域

采用量子化学方法研究有机反应机理、有机化合物芳香性、过渡金属化合物结构性能及新型材料的设计等。

二、主要代表著作

[01] CO2 Reforming of CH4 on Ni(111): A Density Functional Theory Calculation. Wang, S.-G.; Cao, D.-B.; Li, Y.-W.; Wang, J.; Jiao, H. J. Phys. Chem. B 2006, 110, 9976-9983.
[02] Hydroformylation and Isomerization of Allene and Propyne: A Density Functional Theory Study. Huo, C.-F.; Li, Y.-W.; Beller, M.; Jiao, H. Chem. Eur. J. 2005, 11, 889-902.
[03] Density Functional Theory Study of Hydrogen Adsorption on Fe5C2(001), Fe5C2(110), and Fe5C2(100). Cao, D.-B.; Zhang, F.-Q.; Li, Y.-W.; Wang, J.; Jiao, H. J. Phys. Chem. B 2005, 109, 833-844.
[04] Density Functional Theory Study of CO Adsorption on Molybdenum Sulfide. Zeng, T.; Wen, X.-D.; Wu, G.-S.; Li, Y.-W.; Jiao, H. J. Phys. Chem. B 2005, 109, 2846-2854.
[05] Theoretical ONIOM2 Study On Pyridine Adsorptions in the Channels and Intersection of ZSM-5. Yuan, S. P.; Shi, W.; Li, B.; Wang, J.; Jiao, H. Li, Y.-W. J. Phys. Chem. A 2005, 109, 2594-2601.
[06] Structures and Energies of Coadsorbed CO and H2 on Fe5C2(001), Fe5C2(110) and Fe5C2(100). Cao, D.-B.; Zhang, F.-Q.; Li, Y.-W.; Wang, J.; Jiao, H. J. Phys. Chem. B 2005, 109, 10922-10935.
[07] Surface Structure and Energetics of Hydrogen Adsorption on the Fe(111) Surface. Huo, C.-F.; Li, Y.-W.; Wang, J.; Jiao, H. J. Phys. Chem. B 2005, 109, 14160-14167.
[08] Surface Structure and Stability of MoSx Model Clusters. Wen, X.-D.; Zeng, T.; Li, Y.-W.; Wang, J.; Jiao, H. J. Phys. Chem. B 2005, 109, 18491-18499.
[09] Chemisorption of CO2 on Nickel Surfaces. Wang, S.-G.; Cao, D.-B.; Li, Y.-W.; Wang, J.; Jiao, H. J. Phys. Chem. B 2005, 109, 18956-18963.
[10] Switching End-on into Side-on C≡N Coordination: A Computational Approach. Huo, C.-F.; Zeng, T.; Li, Y.-W.; Beller, M.; Jiao, H. Organometallics 2005, 24, 6037-6042.
[11] Surface Structure and Energetics of Oxygen and CO Adsorption on α-Mo(0001). Ren, J.; Huo, C.-F.; Wang, J.; Li, Y.-W.; Jiao, H. Surf. Sci. 2005, 596, 212-221.
[12] Catalyzed Chemoselective Hydrogenation of Acrolein. Density Functional Studies. Huo, C.-F.; Li, Y.-W.; Beller, M.; Jiao, H. Organometallic 2004, 23, 2168-2178.
[13] Adsorptions of Ni8 Clusters on the Regular and Defect Sites of the MgO (001) Surface. Wang, S.-G.; Li, Y.-W.; Jiao, H.; Lu, J.-X.; He, M.-Y. J. Phys. Chem. B 2004, 108, 8359-8363.
[14] Density Functional Theory Study of CO Adsorption on Fe5C2(001), -(100), and -110) Surfaces. Cao, D.-B.; Zhang, F.-Q.; Li, Y.-W.; Jiao, H. J. Phys. Chem. B 2004, 108, 9094-9104.
[15] The Structure and Possible Catalytic Sites of Mo3S9 as A Model of Amorphous Molybdenum Trisulfide: A Computational Study. Jiao, H.; Li, Y.-W.; Delmon, B.; Halet, J.-F. J. Am. Chem. Soc. 2001, 123, 7334-7339.
心诚意正,方可始终;身无苦灭,永登光明。
4楼2007-12-29 11:04:06
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hutaiqiu1982

金虫 (著名写手)

暂时离开

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csfn(金币+3,VIP+0):好人啊~~大使 ^_^
说明:活动结束后,根绝信息情况将考虑统一汇总出电子文档,供大家使用!

应该是根据吧??我不是灌水啊!!!

想想过会再填
5楼2007-12-29 15:33:47
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