Publications
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1987(1) | 1988(0) | 1989(1) | 1990(1) | 1991(5) |
1992(2) | 1993(4) | 1994(6) | 1995(1) | 1996(7) |
1997(9) | 1998(4) | 1999(14) | 2000(9) | 2001(9) |
2002(9) | 2003(14) | 2004(20) | 2005(19) | 2006(32) |
2007(32) | 2008(29) | 2009(38) | กก | กก |
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2009 Year | TOP |
2009-01 |
Band-gap scaling of graphene nanohole superlattices Liu W, Wang ZF, Shi QW, Yang JL, Liu F PHYSICAL REVIEW B Volume: 80 Issue: 23 Article Number: 233405 Published: DEC 2009 |
2009-02 |
Theoretical study of the molecular and
electronic structure of methanol on a TiO2(110) surface Zhao J, Yang JL, Petek H PHYSICAL REVIEW B Volume: 80 Issue: 23 Article Number: 235416 Published: DEC 2009 |
2009-03 |
Oxidation states of graphene: Insights from
computational spectroscopy Zhang WH, Carravetta V, Li ZY*, Luo Y*, Yang JL JOURNAL OF CHEMICAL PHYSICS Volume: 131 Issue: 24 Article Number: 244505 Published: DEC 28 2009 |
2009-04 |
Origin of the Ising ferrimagnetism and spin-charge coupling in LuFe2O4 Xiang Hj, Kan EJ, Wei SH, Whangbo MH, Yang JL PHYSICAL REVIEW B Volume: 80 Issue: 13 Article Number: 132408 Published: OCT 2009 |
2009-05 |
Electron transport in butane molecular wires with different anchoring groups containing N, S, and P: a first principles study Feng XY, Li ZY*, Yang JL* JOURNAL OF PHYSICAL CHEMISTRY C Volume: 113 Issue: 52 Pages: 21911-21914 Published: DEC 31 2009 |
2009-06 |
"Narrow" graphene nanoribbons made easier by partial hydrogenation Xiang HJ*, Kan EJ, Wei SH, Whangbo MH, Yang JL NANO LETTERS Volume: 9 Issue: 12 Pages: 4025-4030 Published: DEC 2009 |
2009-07 |
Mechanism for tautomerization induced
conductance switching of naphthalocyanin molecule Fu Q, Yang JL, Luo Y* APPLIED PHYSICS LETTERS Volume: 95 Issue: 18 Article Number: 182103 Published: NOV 2 2009 |
2009-08 |
Propene oxidation with the anionic cluster V4O11-: selective epoxidation Li HB, Tian SX*, Yang JL CHEMISTRY-A EUROPEAN JOURNAL Volume: 15 Issue: 41 Pages: 10747-10751 Published: 2009 |
2009-09 |
First-principles calculations of adsorption and dehydrogenation of trans-2-butene molecule on Pd(110) surface Fu Q, Yang JL*, Luo Y* JOURNAL OF CHEMICAL PHYSICS Volume: 131 Issue: 15 Article Number: 154703 Published: OCT 21 2009 |
2009-10 |
Electron topological and energetic study of the intermolecular halogen bonding interactions in complexes H2O...M (M=F2,ClF,and CF4) Li HB, Yu BB, Tian SX*, Yang JL JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY Volume: 8 Issue: 4 Pages: 615-629 Published: AUG 2009 |
2009-11 |
Efficient organometallic spin filter based on Europium-cyclooctatetraene wire Xu K, Huang J, Lei SL, Su HB, Boey FYC, Li QX*, Yang JL JOURNAL OF CHEMICAL PHYSICS Volume: 131 Issue: 10 Article Number: 104704 Published: SEP 14 2009 |
2009-12 |
Electronic structure engineering via on-plane chemical functionalization: a comparison study on two-dimensional polysilane and graphane Lu N, Li ZY*, Yang JL JOURNAL OF PHYSICAL CHEMISTRY C Volume: 113 Issue: 38 Pages: 16741-16746 Published: SEP 24 2009 |
2009-13 |
Design and control of electron transport properties of single molecules Pan S,Fu Q,Huang T, Zhao AD, Wang B, Luo Y, Yang JL*, Hou JG* PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA Volume: 106 Issue: 36 Pages: 15259-15263 Published: SEP 8 2009 |
2009-14 |
Transport properties through diarylethene derivatives between carbon nanotube electrodes: A theoretical study Huang J, Li QX*, Su HB, Yang JL CHEMICAL PHYSICS LETTERS Volume: 479 Issue: 1-3 Pages: 120-124 Published: SEP 7 2009 |
2009-15 |
Shape evolution of new-phased lepidocrocite VOOH from single-shelled to double-shelled hollow nanospheres on the basis of programmed reaction-temperature strategy Wu CZ, Zhang XD, Ning B, Yang JL, Xie Y* INORGANIC CHEMISTRY Volume: 48 Issue: 13 Pages: 6044-6054 Published: JUL 6 2009 |
2009-16 |
Identifying hydroxyls on the TiO2 (110)-1 x 1 surface with scanning tunneling microscopy Cui, XF,Wang Z, Tan SJ, Wang B*, Yang JL, Hou JG* JOURNAL OF PHYSICAL CHEMISTRY C Volume: 113 Issue: 30 Pages: 13204-13208 Published: JUL 30 2009 |
2009-17 |
Monoanion BH4- Can Stabilize Zwitterionic
Glycine with Dihydrogen Bonds Tian SX*,Li HB, Yang JL CHEMPHYSCHEM Volume: 10 Issue: 9-10 Pages: 1435-1437 Published: JUL 13 2009 |
2009-18 |
What Are the Adsorption Sites for CO on the Reduced TiO2(110)-1 x 1 Surface? Zhao Y, Wang Z, Cui XF, Huang T, Wang B*, Luo Y, Yang JL, Hou JG* JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Volume: 131 Issue: 23 Pages: 7958-+ Published: JUN 17 2009 |
2009-19 |
Magnetism of semiconductor-based magnetic tunnel junctions under electric field from first principles Kan EJ, Xiang HJ, Yang JL, Whangbo MH* APPLIED PHYSICS LETTERS Volume: 94 Issue: 25 Article Number: 252102 Published: JUN 22 2009 |
2009-20 |
Funnel hopping: Searching the cluster potential energy surface over the funnels Cheng LJ*, Feng Y, Yang J, Yang JL JOURNAL OF CHEMICAL PHYSICS Volume: 130 Issue: 21 Article Number: 214112 Published: JUN 7 2009 |
2009-21 |
Magnetic states of zigzag graphene nanoribbons from first principles Wu F, Kan EJ, Xiang HJ, Wei SH, Whangbo MH*, Yang JL* APPLIED PHYSICS LETTERS Volume: 94 Issue: 22 Article Number: 223105 Published: JUN 1 2009 |
2009-22 |
Synthetic haggite V4O6(OH)(4) nanobelts: oxyhydroxide as a new catalog of smart electrical switch materials Wu CZ, Dai J, Zhang XD, Yang JL, Xie Y* JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Volume: 131 Issue: 21 Pages: 7218-+ Published: JUN 3 2009 |
2009-23 |
Density functional study on mechanism of CO
oxidation with activated water on O/Au (111) surface Zhang WH, Li ZY, Luo Y, Yang JL* CHINESE SCIENCE BULLETIN Volume: 54 Issue: 11 Pages: 1973-1977 Published: JUN 2009 |
2009-24 |
How graphene is cut upon oxidation? LI ZY*, Zhang WH, Luo Y, Yang JL*, Hou JG JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Volume: 131 Issue: 18 Pages: 6320-+ Published: MAY 13 2009 |
2009-25 |
First principles study on the geometric and electronic structures of the FeO/Pt(111) surface Zhang WH, Li ZY, Luo Y, Yang JL* JOURNAL OF PHYSICAL CHEMISTRY C Volume: 113 Issue: 19 Pages: 8302-8305 Published: MAY 14 2009 |
2009-26 |
First principles study on FeAs single layers Dai J, Li ZY, Yang JL* CHINESE JOURNAL OF CHEMICAL PHYSICS Volume: 22 Issue: 2 Pages: 139-142 Published: APR 2009 |
2009-27 |
Graphene nanoribbon as a negative differential resistance device Ren H, Li QX, Luo Y*, Yang JL* APPLIED PHYSICS LETTERS Volume: 94 Issue: 17 Article Number: 173110 Published: APR 27 2009 |
2009-28 |
Spontaneous chiral resolution in supramolecular assembly of 2,4,6-Tris(2-pyridyl)-1,3,5-triazine on Au(111) Zhang J, Li B, Cui XF, Wang B*, Yang JL, Hou JG* JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Volume: 131 Issue: 16 Pages: 5885-5890 Published: APR 29 2009 |
2009-29 |
The superatom states of fullerenes and their
hybridization into the nearly free electron bands of fullerites Zhao J, Feng M, Yang JL, Petek H* ACS NANO Volume: 3 Issue: 4 Pages: 853-864 Published: APR 2009 |
2009-30 |
Simulation of inelastic electronic tunneling spectra of adsorbates from first principles Ren H, Yang JL*, Luo Y* JOURNAL OF CHEMICAL PHYSICS Volume: 130 Issue: 13 Article Number: 134707 Published: APR 7 2009 |
2009-31 |
The electronic structure of oxygen atom vacancy
and hydroxyl impurity defects on titanium dioxide (110) surface Minato T, Sainoo Y, Kim Y, Kato HS, Aika K, Kawai M*, Zhao J, Petek H*, Huang T, He W, Wang B, Wang Z, Zhao Y, Yang JL*, Hou JG* JOURNAL OF CHEMICAL PHYSICS Volume: 130 Issue: 12 Article Number: 124502 Published: MAR 28 2009 |
2009-32 |
A density functional study on cationic AunCum+
clusters and their monocarbonyls Zhao Y, Li ZY*, Yang JL PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 11 Issue: 13 Pages: 2329-2334 Published: 2009 |
2009-33 |
Rectifying effect in polar conjugated molecular
junctions: a first-principles study Huang J, Li QX*, Li ZY, Yang JL JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY Volume: 9 Issue: 2 Pages: 774-778 Published: FEB 2009 |
2009-34 |
Influence of a dielectric layer on photon emission induced by a scanning tunneling microscope Tao X, Dong ZC*, Yang JL, Luo Y, Hou JG*, Aizpurua J JOURNAL OF CHEMICAL PHYSICS Volume: 130 Issue: 8 Article Number: 084706 Published: FEB 28 2009 |
2009-35 |
Shape of disorder-broadened Landau subbands in graphene Zhu W, Shi QW*, Wang XR*, Chen J, Yang JL, Hou JG PHYSICAL REVIEW LETTERS Volume: 102 Issue: 5 Article Number: 056803 Published: FEB 6 2009 |
2009-36 |
Electronic structure of [121]tetramantane-6-thiol on gold and silver surfaces Zhang WH, Gao B, Yang JL, Wu ZY, Carravetta V, Luo Y* JOURNAL OF CHEMICAL PHYSICS Volume: 130 Issue: 5 Article Number: 054705 Published: FEB 7 2009 |
2009-37 |
Environmentally friendly gamma-MnO2 hexagon-based nanoarchitectures: structural understanding and their energy-saving applications Wu CZ, Xie W, Zhang M, Bai LF, Yang JL, Xie Y* CHEMISTRY-A EUROPEAN JOURNAL Volume: 15 Issue: 2 Pages: 492-500 Published: 2009 |
2009-38 |
Thermal stabilities of the microhydrated zwitterionic glycine: a kinetics and dynamics study Tian SX*, Sun X, Cao R, Yang JL JOURNAL OF PHYSICAL CHEMISTRY A Volume: 113 Issue: 2 Pages: 480-483 Published: JAN 15 2009 |
2008 Year | TOP |
2008-01 |
Magnetism in graphene systems Kan EJ, Li ZY, Yang JL* NANO Volume: 3 Issue: 6 Pages: 433-442 Published: DEC 2008 |
2008-02 |
Polarizability and shielding of coaxial hybrid
double-walled nanotuebes: a first-principles study Li NX, Li, QX*, Su HB, Shi QW, Yang JL* JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY Volume: 7 Issue: 4 Pages: 793-803 Published: AUG 2008 |
2008-03 |
Protonation effects on electron transport through diblock molecular junctions: A theoretical study Li ZY, Huang J, Li QX, Yang JL* SCIENCE IN CHINA SERIES B-CHEMISTRY Volume: 51 Issue: 12 Pages: 1159-1165 Published: DEC 2008 |
2008-04 |
Theoretical Study of the Stepwise Protonation
of the Dioxo Manganese(V) Porphyrin Li HB, Tian SX*, Yang JL JOURNAL OF PHYSICAL CHEMISTRY B Volume: 112 Issue: 49 Pages: 15807-15812 Published: DEC 11 2008 |
2008-05 |
First-Principles Study of Electronic and Magnetic Properties of ConMnm and ConVm (m plus n <= 6) Clusters Wu P, Yuan LF*, Yang JL JOURNAL OF PHYSICAL CHEMISTRY A Volume: 112 Issue: 48 Pages: 12320-12325 Published: DEC 4 2008 |
2008-06 |
Electronic structures of SiC nanoribbons Sun, L, Li, YF, Li, ZY, Li, QX, Zhou, Z, Chen, ZF, Yang, JL*, Hou, JG JOURNAL OF CHEMICAL PHYSICS Volume: 129 Issue: 17 Article Number: 174114 Published: NOV 7 2008 |
2008-07 |
Structural selection of graphene supramolecular assembly oriented by molecular conformation and alkyl chain Chen, Q, Chen, T, Pan, GB, Yan, HJ, Song, WG, Wan, LJ*, Li, ZT, Wang, ZH, Shang, B, Yuan, LF, Yang, JL PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA Volume: 105 Issue: 44 Pages: 16849-16854 Published: NOV 4 2008 |
2008-08 |
Identifying atomic geometry and electronic structure of (2 x 3)-Sr/Si(100) surface and its initial oxidation Du, WH, Wang, B*, Xu, L, Hu, ZP, Cui, XF, Pan, BC, Yang, JL, Hou, JG* JOURNAL OF CHEMICAL PHYSICS Volume: 129 Issue: 16 Article Number: 164707 Published: OCT 28 2008 |
2008-09 |
Theoretical study of molecular nitrogen adsorption on W-n clusters Zhang, XR, Ding, XL, Fu, Q, Yang, JL* JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM Volume: 867 Issue: 1-3 Pages: 17-21 Published: OCT 30 2008 |
2008-10 |
A first-principles study of NO adsorption and oxidation on Au(111) surface Zhang, WH, Li, ZY, Luo, Y, Yang, JL* JOURNAL OF CHEMICAL PHYSICS Volume: 129 Issue: 13 Article Number: 134708 Published: OCT 7 2008 |
2008-11 |
Detecting a molecule-surface hybrid state by an Fe-coated tip with a non-s-like orbital Hu, ZP, Chen, L, Zhao, AD, Li, ZY, Wang, B, Yang, JL*, Hou, JG* JOURNAL OF PHYSICAL CHEMISTRY C Volume: 112 Issue: 40 Pages: 15603-15606 Published: OCT 9 2008 |
2008-12 |
Half-metallicity in hybrid BCN nanoribbons Kan, EJ, Wu, XJ, Li, ZY, Zeng, XC, Yang, JL*, Hou, JG JOURNAL OF CHEMICAL PHYSICS Volume: 129 Issue: 8 Article Number: 084712 Published: AUG 28 2008 |
2008-13 |
Unique interactions between diborane and pi orbitals: Blue- or red-shifted hydrogen bonding? Tian, SX*, Li, HB, Bai, YB, Yang, JL JOURNAL OF PHYSICAL CHEMISTRY A Volume: 112 Issue: 35 Pages: 8121-8128 Published: SEP 4 2008 |
2008-14 |
Electronic and magnetic properties of metal phthalocyanines on Au(111) surface: A first-principles study Hu, ZP, Li, B, Zhao, AD, Yang, JL*, Hou, JG* JOURNAL OF PHYSICAL CHEMISTRY C Volume: 112 Issue: 35 Pages: 13650-13655 Published: SEP 4 2008 |
2008-15 |
Synthetic paramontroseite VO2 with good aqueous lithium-ion battery performance Wu, CZ, Hu, ZP, Wang, W, Zhang, M, Yang, JL, Xie, Y* CHEMICAL COMMUNICATIONS Issue: 33 Pages: 3891-3893 Published: 2008 |
2008-16 |
Quantum molecular dynamics study of water on TiO2(110) surface Zhang, WH, Yang, JL, Luo, Y, Monti, S, Carravetta, V* JOURNAL OF CHEMICAL PHYSICS Volume: 129 Issue: 6 Article Number: 064703 Published: AUG 14 2008 |
2008-17 |
Strain effect on electronic structures of graphene nanoribbons: A first-principles study Sun, L, Li, QX*, Ren, H, Su, HB, Shi, QW, Yang, JL* JOURNAL OF CHEMICAL PHYSICS Volume: 129 Issue: 7 Article Number: 074704 Published: AUG 21 2008 |
2008-18 |
Formation and diffusion of oxygen-vacancy pairs on TiO2(110)-(1 x 1) Cui, XF, Wang, B*, Wang, Z, Huang, T, Zhao, Y, Yang, JL, Hou, JG* JOURNAL OF CHEMICAL PHYSICS Volume: 129 Issue: 4 Article Number: 044703 Published: JUL 28 2008 |
2008-19 |
Lattice dynamics and superconductivity of RuB2: A first-principles study Wang YQ, Yuan LF, Yang JL* CHINESE PHYSICS LETTERS Volume: 25 Issue: 8 Pages: 3036-3039 Published: AUG 2008 |
2008-20 |
Oxygen adsorption on Zr(0001) surfaces: Density functional calculations and a multiple-layer adsorption model Wang, FH*, Liu, SY, Shang, JX, Zhou, YS, Li, ZY, Yang, JL SURFACE SCIENCE Volume: 602 Issue: 13 Pages: 2212-2216 Published: JUL 1 2008 |
2008-21 |
Structural, electrical, and photoconductive properties of individual single-crystalline tellurium nanotubes synthesized by a chemical route: Doping effects on electrical structure Xu, WH, Song, JM, Sun, L, Yang, JL, Hu, WP, Ji, ZY, Yu, SH* SMALL Volume: 4 Issue: 7 Pages: 888-893 Published: JUL 2008 |
2008-22 |
Electronic structures of organic molecule encapsulated BN nanotubes under transverse electric field He, W, Li, ZY, Yang, JL*, Hou, JG JOURNAL OF CHEMICAL PHYSICS Volume: 129 Issue: 2 Article Number: 024710 Published: JUL 14 2008 |
2008-23 |
Average density of states in disordered graphene systems Wu, SD, Jing, L, Li, QX, Shi, QW*, Chen, J, Su, HB, Wang, XP, Yang, JL PHYSICAL REVIEW B Volume: 77 Issue: 19 Article Number: 195411 Published: MAY 2008 |
2008-24 |
Kondo effect in single cobalt phthalocyanine molecules adsorbed on Au(111) monoatomic steps Zhao, AD*, Hu, ZP, Wang, B, Xiao, XD, Yang, JL, Hou, JG* JOURNAL OF CHEMICAL PHYSICS Volume: 128 Issue: 23 Article Number: 234705 Published: JUN 21 2008 |
2008-25 |
Electronic structures of defective boron nitride nanotubes under transverse electric fields Hu, SL, Li, ZY, Zeng, XC, Yang, JL* JOURNAL OF PHYSICAL CHEMISTRY C Volume: 112 Issue: 22 Pages: 8424-8428 Published: JUN 5 2008 |
2008-26 |
A first principles study on organic molecule encapsulated boron nitride nanotubes He, W, Li, ZY, Yang, JL*, Hou, JG JOURNAL OF CHEMICAL PHYSICS Volume: 128 Issue: 16 Article Number: 164701 Published: APR 28 2008 |
2008-27 |
Chiral selective tunneling induced negative differential resistance in zigzag graphene nanoribbon: A theoretical study Wang, ZF*, Li, QX, Shi, QW*, Wang, XP, Yang, JL, Hou, JG, Chen, J APPLIED PHYSICS LETTERS Volume: 92 Issue: 13 Article Number: 133114 Published: MAR 31 2008 |
2008-28 |
Half-metallicity in edge-modified zigzag graphene nanoribbons Kan, EJ, Li, ZY, Yang, JL*, Hou, JG JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Volume: 130 Issue: 13 Pages: 4224-+ Published: APR 2 2008 |
2008-29 |
A theoretical study of the TiC5 cluster Yuan, YB, Deng, KM*, Liu, YZ, Tang, CM, Tan, WS, Huang, DC*, Yang, JL, Wang, X JOURNAL OF CHEMICAL PHYSICS Volume: 128 Issue: 6 Article Number: 064314 Published: FEB 14 2008 |
2007 Year | TOP |
2007-01 |
Will zigzag graphene nanoribbon turn to half metal under electric field? Kan EJ, Li ZY, Yang JL*, Hou JG APPLIED PHYSICS LETTERS Volume: 91 Issue: 24 Article Number: 243116 Published: DEC 10 2007 |
2007-02 |
Electronic structure of atomic Ti chains on
semiconducting graphene nanoribbons: A first-principles study Kan EJ, Xiang HJ, Yang JL*, Hou JG JOURNAL OF CHEMICAL PHYSICS Volume: 127 Issue: 16 Article Number: 164706 Published: OCT 28 2007 |
2007-03 |
First-principles study of interaction between H-2 molecules and BN nanotubes with BN divacancies Hu SL, Kan EJ, Yang JL* JOURNAL OF CHEMICAL PHYSICS Volume: 127 Issue: 16 Article Number: 164718 Published: OCT 28 2007 |
2007-04 |
Mechanism for negative differential resistance in molecular electronic devices: Local orbital symmetry matching Chen L, Hu ZP, Zhao AD, Wang B*, Luo Y, Yang JL*, Hou JG* PHYSICAL REVIEW LETTERS Volume: 99 Issue: 14 Article Number: 146803 Published: OCT 5 2007 |
2007-05 |
Electron impact ionization of water-doped superfluid helium nanodroplets: Observation of He(H2O)(n)(+) clusters Yang SF,Brereton SM, Nandhra S, Ellis AM*, Shang B, Yuan LF, Yang JL JOURNAL OF CHEMICAL PHYSICS Volume: 127 Issue: 13 Article Number: 134303 Published: OCT 7 2007 |
2007-06 |
Hexagonal Cu2SnS3 with metallic character: Another category of conducting sulfides Wu CZ, Hu ZP, Wang CL, Sheng H, Yang JL, Xie Y* APPLIED PHYSICS LETTERS Volume: 91 Issue: 14 Article Number: 143104 Published: OCT 1 2007 |
2007-07 |
Photoinduced formation of N-2 molecules in ammonium compounds Aziz EF*, Grasjo J, Forsberg J, Anderson E, Soderstrom J,Duda L, Zhang WH, Yang JL,Eisebitt S,Bergstrom C,Luo Y, Nordgren J, Eberhardt W, Rubensson JE* JOURNAL OF PHYSICAL CHEMISTRY A Volume: 111 Issue: 39 Pages: 9662-9669 Published: OCT 4 2007 |
2007-08 |
Modified Morse potential for unification of the pair interactions Cheng LJ, Yang JL* JOURNAL OF CHEMICAL PHYSICS Volume: 127 Issue: 12 Article Number: 124104 Published: SEP 28 2007 |
2007-09 |
Adsorption and surface reactivity on single-walled boron nitride nanotubes containing stone-wales defects An W, Wu XJ, Yang JL, Zeng XC* JOURNAL OF PHYSICAL CHEMISTRY C Volume: 111 Issue: 38 Pages: 14105-14112 Published: SEP 27 2007 |
2007-10 |
Large-scale synthesis of titanate and anatase tubular hierarchitectures Wu C, Lei L, Zhu X, Yang JL, Xie Y* SMALL Volume: 3 Issue: 9 Pages: 1518-1522 Published: SEP 2007 |
2007-11 |
Quantum dot based on Z-shaped graphene nanoribbon: First-principles study Ren H, Li QX*, Shi QW, Yang JL* CHINESE JOURNAL OF CHEMICAL PHYSICS Volume: 20 Issue: 4 Pages: 489-494 Published: AUG 27 2007 |
2007-12 |
Switching mechanism of photochromic diarylethene derivatives molecular junctions Huang J, Li QX*, Ren H, Su HB, Shi QW, Yang JL* JOURNAL OF CHEMICAL PHYSICS Volume: 127 Issue: 9 Article Number: 094705 Published: SEP 7 2007 |
2007-13 |
Electron-induced ferromagnetic ordering of co-doped ZnO Kan EJ, Yuan LF, Yang JL* JOURNAL OF APPLIED PHYSICS Volume: 102 Issue: 3 Article Number: 033915 Published: AUG 1 2007 |
2007-14 |
Influence of a dichlophenyl group on the geometric structure, electronic properties, and static linear polarizability of La @ C-74 Tang CM, Deng KM*, Tan WS, Yuan YB, Liu YZ, Wu HP, Huang DC, Hu FL, Yang JL, Wang X PHYSICAL REVIEW A Volume: 76 Issue: 1 Article Number: 013201 Published: JUL 2007 |
2007-15 |
First-principles calculations of the electronic and magnetic properties of Cs2AgF4 Kan EJ, Yuan LF, Yang JL*, Hou JG PHYSICAL REVIEW B Volume: 76 Issue: 2 Article Number: 024417 Published: JUL 2007 |
2007-16 |
Pair-hopping characteristic of lithium diffusive motion in li-doped beta-phase manganese phthalocyanine Du XS, Li QX*, Chen Y, Su HB, Yang JL JOURNAL OF PHYSICAL CHEMISTRY B Volume: 111 Issue: 34 Pages: 10064-10068 Published: AUG 30 2007 |
2007-17 |
Interconvertible side-on- and end-on-bonded oxo-superoxo titanium ozonide complexes Gong Y, Zhou MF*, Tian SX, Yang JL* JOURNAL OF PHYSICAL CHEMISTRY A Volume: 111 Issue: 28 Pages: 6127-6130 Published: JUL 19 2007 |
2007-18 |
Synthesis, growth mechanism, and work function at highly oriented {001} surfaces of bismuth sulfide microbelts Zhao Y, Zhu X, Huang YY, Wang SX, Yang JL, Xie Y* JOURNAL OF PHYSICAL CHEMISTRY C Volume: 111 Issue: 33 Pages: 12145-12148 Published: AUG 23 2007 |
2007-19 |
Geometric and electronic structure of a C-60 monolayer on Ag(100) Zhang XQ, He W, Zhao AD, Li HN, Chen L, Pai WW, Hou JG, Loy MMT, Yang JL*, Xiao XD* PHYSICAL REVIEW B Volume: 75 Issue: 23 Article Number: 235444 Published: JUN 2007 |
2007-20 |
Linear scaling calculation of band edge states and doped semiconductors Xiang HJ, Yang JL*, Hou JG, Zhu QS JOURNAL OF CHEMICAL PHYSICS Volume: 126 Issue: 24 Article Number: 244707 Published: JUN 28 2007 |
2007-21 |
Global minimum structures of Morse clusters as a function of the range of the potential: 81 <= N <= 160 Cheng LJ, Yang JL* JOURNAL OF PHYSICAL CHEMISTRY A Volume: 111 Issue: 24 Pages: 5287-5293 Published: JUN 21 2007 |
2007-22 |
Frontier orbitals analysis and density-functional energetics for metal-substituted fullerene C58Fe2 Tang C, Deng KM*, Tan W, Yuan Y, Liu Y, Yang JL, Wang X EUROPEAN PHYSICAL JOURNAL D Volume: 43 Issue: 1-3 Pages: 125-128 Published: JUL 2007 |
2007-23 |
Effects due to interadsorbate interactions on the dipeptide/TiO2 surface binding mechanism investigated by molecular dynamics simulations Monti S*, Carravetta V, Zhang WH, Yang JL JOURNAL OF PHYSICAL CHEMISTRY C Volume: 111 Issue: 21 Pages: 7765-7771 Published: MAY 31 2007 |
2007-24 |
Ab initio photoionization dynamics of beta-alanine Tian SX*, Yang JL JOURNAL OF CHEMICAL PHYSICS Volume: 126 Issue: 14 Article Number: 141103 Published: APR 14 2007 |
2007-25 |
Quasi chiral phase separation in a two-dimensional orientationally disordered system: 6-nitrospiropyran on au(111) Huang T, Hu ZP, Zhao AD, Wang HQ, Wang B, Yang JL, Hou JG* JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Volume: 129 Issue: 13 Pages: 3857-3862 Published: APR 4 2007 |
2007-26 |
Novel lattice-searching method for modeling the optimal strain-free close-packed isomers of clusters Cheng LJ, Yang JL* JOURNAL OF PHYSICAL CHEMISTRY A Volume: 111 Issue: 12 Pages: 2336-2342 Published: MAR 29 2007 |
2007-27 |
Bamboolike carbon nitride nanotubes (C9N5H3): Atomic-scale construction, synthesis and lithium battery applications Wu CZ, Zhu X, Wang CL, Sheng H, Yang JL, Xie Y* APPLIED PHYSICS LETTERS Volume: 90 Issue: 11 Article Number: 113116 Published: MAR 12 2007 |
2007-28 |
Observation of local electronic structures of adatom vacancies in Si(111)-(7x7) surface in real space Chen L, Pan BC, Xiang HJ, Wang B, Yang JL*, Hou JG*, Zhu QS PHYSICAL REVIEW B Volume: 75 Issue: 8 Article Number: 085329 Published: FEB 2007 |
2007-29 |
Electronic structure of bilayer graphene: A real-space Green's function study Wang ZF, Li QX*, Su HB, Wang XP, Shi QW*, Chen J, Yang JL, Hou JG PHYSICAL REVIEW B Volume: 75 Issue: 8 Article Number: 085424 Published: FEB 2007 |
2007-30 |
Atomic and molecular chemisorption of oxygen in WO4- clusters Chen ZY, Yang JL* CHINESE JOURNAL OF CHEMICAL PHYSICS Volume: 20 Issue: 1 Pages: 78-82 Published: FEB 27 2007 |
2007-31 |
Driving energies of hydrogen scrambling motions in CH5+ Tian SX*, Yang JL JOURNAL OF PHYSICAL CHEMISTRY A Volume: 111 Issue: 3 Pages: 415-418 Published: JAN 25 2007 |
2007-32 |
Muttiarmed tubular selenium with potentially unique electrical properties: Solution-phase synthesis and first-principles calculation Zhang B, Hou WY, Zhu X, Ye XC, Fei LF, Liu XM, Yang JL, Xie Y* SMALL Volume: 3 Issue: 1 Pages: 101-105 Published: JAN 2007 |
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 |
2006-32 |
Transport property of two isoelectronic molecules Huang, J, Li, QX*, Wu, XJ, Miao, YL, Yang, JL International Journal of Nanoscience, Vol 5, No 6 Book Series: International Journal of Nanoscience Series Volume: 5 Issue: 6 Pages: 841-846 Published: 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* 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 |
2004-11 |
Assignment of photoelectron
spectra of AunO2- (n=2,4,6) clusters |
2004-12 |
Deformation-induced site
selectivity for hydrogen adsorption on boron nitride nanotubes |
2004-13 |
Adsorption energies of
molecular oxygen on Au clusters |
2004-14 |
A first-principles study on
quasi-1D alkali metal chains within zeolite channels |
2004-15 |
High-resolution scanning
tunneling microscopy for molecules |
2004-16 |
Inorganic electrides |
2004-17 |
Electronic transport in
Z-junction carbon nanotubes |
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 |
2004-20 |
A theoretical study of small
copper oxide clusters: Cu2Ox (x=1-4) |
2003 Year | TOP |
2003-01 |
Voltage-dependent scanning
tunneling microscopy images of a copper complex on graphite |
2003-02 |
First-principles simulation of
scanning Tunneling microscopy images of individual molecules in
alkanethiol self-assembled monolayers on Au(111) |
2003-03 |
Tuning molecular orientation
with STM at the solid/liquid interface |
2003-04 |
Unveiling metal-cage hybrid
states in a single endohedral metallofullerene |
2003-05 |
Assignment of photoelectron
spectra of AuX2 (X = Cl, Br, and I) clusters |
2003-06 |
First-principles study of
small-radius single-walled BN nanotubes |
2003-07 |
Disorder and suppression of
quantum confinement effects in Pd nanoparticles |
2003-08 |
Inorganic electride:
Theoretical study on structural and electronic properties |
2003-09 |
Effects of discrete energy
levels on single-electron tunneling in coupled metal particles |
2003-10 |
Excited states of the 3d
transition metal monoxides |
2003-11 |
A theoretical study of the NiO2
species |
2003-12 |
Theoretical study of small
two-dimensional gold clusters |
2003-13 |
First-principles simulation of
scanning tunneling microscopy images of individual molecules in
alkanethiol self-assembled monolayers on Au(111) |
2003-14 |
Low-temperature orientationally
ordered structures of two-dimensional C-60 |
2002 Year | TOP |
2002-01 |
A theoretical study of the Y4O
cluster |
2002-02 |
Single-molecular imaging of
anticoagulation factor I from snake venom by atomic force microscopy |
2002-03 |
Scanning tunneling microscopy
image contrast variation on a copper (II) complex adlayer with
tip-sample separation |
2002-04 |
Hybrid density-functional study
of SF5CF3 |
2002-05 |
What can a scanning tunneling
microscope image do for the insulating alkanethiol molecules on Au(111)
substrates? |
2002-06 |
First-principles study of MgB2
(0001) surfaces |
2002-07 |
Simulations of scanning
tunneling microscope images for vanadyl phthalocyanine (VOPc) and
vanadium phthalocyanine (VPc) |
2002-08 |
A first-principles study of
acetylene and its evolution products on Cu(001) |
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 |
2001 Year | TOP |
2001-01 |
A first-principles study on the
electronic structure of the first transition metal phthalocyanines |
2001-02 |
Geometrical and electronic
structures of vanadium clusters, and their evolution from molecular to
bulk phase |
2001-03 |
Formation mechanism and
structural and electronic properties of metal-substituted fullerenes
C69M (M = Co, Rh, and Ir) |
2001-04 |
Theoretical scanning tunnelling
microscopy images of metal (Fe, Co, Ni and Cu) phthalocyanines |
2001-05 |
Theoretical study of
alkali-atom insertion into small-radius carbon nanotubes to form
single-atom chains |
2001-06 |
Nonclassical behavior in the
capacitance of a nanojunction |
2001-07 |
Relationship between the
geometries, electronic structures, and dopant atom of C35B and C35N |
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 |
2001-09 |
Surface science - Topology of
two-dimensional C-60 domains |
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 |
2000-03 |
Formation energies of
topological defects in carbon nanotubes |
2000-04 |
A theoretical study of the CuO3
species |
2000-05 |
Hybrid density-functional study
of Si-13 clusters |
2000-06 |
Comment on "identifying
molecular orientation of individual C-60 on a Si(111)-(7 X 7)
surface" - Hou et al reply |
2000-07 |
A first-principles study on the
structural and electronic properties of C-36 molecules |
2000-08 |
DFT investigation of the
geometrical and electronic structures of C35X (X = B, N and Si) clusters |
2000-09 |
Calculated polarizabilities of
small Si clusters |
1999 Year | TOP |
1999-01 |
Computational study of (e,2e)
electron momentum spectroscopy and Penning ionization electron
spectroscopy for molecular nitrogen |
1999-02 |
Scanning tunneling spectroscopy
of individual C-60 molecules adsorbed on Si(111)-7x7 surface |
1999-03 |
Geometric and electronic
structures of metal-substituted fullerenes C59M (M=Fe, Co, Ni, and Rh) |
1999-04 |
Identifying molecular
orientation of individual C-60 on a Si(111)-(7 x 7) surface |
1999-05 |
Theoretical simulations of STM
images for C-60 with different adsorbed orientations |
1999-06 |
Roles of STM tip and external
electric field in the single atom manipulation on Si(111)-7x7 surface |
1999-07 |
Electronic structure of Ti2AlNb
(O phase) |
1999-08 |
Theoretical study on infrared
vibrational spectra of boric-acid in gas-phase using density functional
methods |
1999-09 |
A theoretical study of the
linear OCuO species |
1999-10 |
Theoretical study of
single-atom extraction using STM |
1999-11 |
Electronic structure and
magnetism of Y-13 clusters |
1999-12 |
Theoretical study of Na
clusters by first principle molecular dynamics calculations |
1999-13 |
A new variational method for
the coupling system of polaron in a quantum well |
1999-14 |
An investigation of propane
using electron momentum spectroscopy |
1998 Year | TOP |
1998-01 |
Theoretical study of extraction
of a single Al atom from Al(111) surface by scanning tunneling
microscopy W tip |
1998-02 |
An investigation of electron
momentum spectroscopy for ethane |
1998-03 |
Solitary wave solutions of
nonlinear equations |
1998-04 |
Persistent current in a
mesoscopic semiconductor ring with electron-phonon interaction in the
two-band model |
1997 Year | TOP |
1997-01 |
Exact travelling kink-like wave
solutions to some nonlinear equations |
1997-02 |
New vacuum state and symmetry
breaking in polariton system |
1997-03 |
Thermal properties of a
two-dimensional electron gas under a one-dimensional periodic magnetic
field |
1997-04 |
Theoretical study of adatom
self-diffusion on metallic fcc {001} surfaces |
1997-05 |
Quasiparticle energies in
clusters determined via total-energy differences: Application to C-60
and Na-4 |
1997-06 |
Magnetic properties of
icosahedral MRu12 clusters |
1997-07 |
Geometric and electronic
structure of PbNa6 clusters |
1997-08 |
Raman and Fourier-transform
infrared photoacoustic spectra of granular ZnO2 |
1997-09 |
Magnetic properties of cobalt
clusters embedded in a copper matrix |
1996 Year | TOP |
1996-01 |
Magnetic properties of M(13)
clusters (M=Y, Zr, Nb, Mo, and Tc) |
1996-02 |
Electronic properties and
magnetism of Rh and Pd clusters |
1996-03 |
General properties for
two-dimensional polarons with non-zero momentum |
1996-04 |
Electronic properties and
magnetism of ruthenium clusters |
1996-05 |
The effect of boron on the
electronic structure of grain boundaries in Ni3Al |
1996-06 |
Magnetism of the Rh-13 cluster |
1996-07 |
Low-spin and high-spin states
of Ru-13 clusters |
1995 Year | TOP |
1995-01 |
SITE OCCUPATION AND
ELECTRONIC-STRUCTURE OF AN INTERSTITIAL MN2+ IMPURITY IN GAP |
1994 Year | TOP |
1994-01 |
ELECTRONIC-STRUCTURE AND
COMPTON PROFILE OF CAH2 |
1994-02 |
GEOMETRIC AND
ELECTRONIC-STRUCTURES OF THE MOC4 CLUSTER |
1994-03 |
STRUCTURAL, ELECTRONIC, AND
MAGNETIC-PROPERTIES OF SMALL RHODIUM CLUSTERS |
1994-04 |
ANOMALOUS SYMMETRY DEPENDENCE
OF RH(13) MAGNETISM |
1994-05 |
LOCAL-STRUCTURE AND
ELECTRONIC-PROPERTIES OF AN INTERSTITIAL NI+ IMPURITY IN DIAMOND |
1994-06 |
GEOMETRIC AND
ELECTRONIC-STRUCTURES OF TI8C12 CLUSTER |
1993 Year | TOP |
1993-01 |
STABILITY, ELECTRONIC AND
MAGNETIC-PROPERTIES, AND REACTIVITY OF ICOSAHEDRAL MCO12 CLUSTERS |
1993-02 |
SITE PREFERENCE OF ALLOYING
ADDITIONS IN INTERMETALLIC COMPOUNDS |
1993-03 |
CRYSTAL-FIELD LEVELS, LOCAL
LATTICE GEOMETRY AND ELECTRONIC-PROPERTIES OF TITANIUM-DOPED CHRYSOBERYL |
1993-04 |
CRYSTAL BINDING-ENERGIES FROM
ATOMIC-CLUSTER CALCULATIONS |
1992 Year | TOP |
1992-01 |
SITE PREFERENCE OF TERNARY
ADDITIONS IN GAMMA-TIAL - A DENSITY-FUNCTIONAL CLUSTER-MODEL STUDY |
1992-02 |
ELECTRONIC-STRUCTURE OF TI-3+
IN BEAL2O4 |
1991 Year | TOP |
1991-01 |
ELECTRONIC-STRUCTURE OF A
SINGLE MANGANESE IMPURITY IN ALUMINUM |
1991-02 |
BINDING-ENERGY AND
ELECTRONIC-STRUCTURE OF ICOSAHEDRAL AL-CU-(LI,MG) CLUSTERS |
1991-03 |
DV-X-ALPHA METHOD FOR
CALCULATING D-D LIGAND-FIELD SPECTRA AND ITS APPLICATION TO (CRF6)3- |
1991-04 |
ELECTRONIC-STRUCTURE AND
SPECTRUM OF CR3+ IN LICAALF6 |
1991-05 |
A NEW GAUGE FIELD-THEORY OF A
CONTINUUM WITH DISLOCATIONS AND DISCLINATIONS |
1990 Year | TOP |
1990-01 |
CALCULATION OF THE COMPTON
PROFILE IN MGF2 BY THE DV-SCC-X-ALPHA METHOD |
1989 Year | TOP |
1989-01 | Icosahedral
Point Group and Electronic Structures of Al-Mn Clusters of Icosahedral
Symmetry HU WM, YANG JL CHINESE SCIENCE BULLETIN 34: 732-736 1989 |
1987 Year | TOP |
1987-01 | The
Irreducible Representation Matrices of the Icosahedral Point Groups I
and Ih HU WM, YANG JL, ZHOU J, SU F SUPERLATTICE AND MICROSTRUCTURE 3:391-398 1987 |