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  

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 

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

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

"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

Fu Q, Yang JL, Luo Y*

APPLIED PHYSICS LETTERS   Volume: 95   Issue: 18 Article Number: 182103   Published: NOV 2 2009

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

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

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

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 

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

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

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

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

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

Tian SX*,Li HB, Yang JL

CHEMPHYSCHEM  Volume: 10   Issue: 9-10   Pages: 1435-1437   Published: JUL 13 2009

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

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

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

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

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

Zhang WH, Li ZY, Luo Y, Yang JL*

CHINESE SCIENCE BULLETIN   Volume: 54   Issue: 11   Pages: 1973-1977   Published: JUN 2009

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

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

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

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

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

Zhao J, Feng M, Yang JL, Petek H*

ACS NANO  Volume: 3   Issue: 4   Pages: 853-864   Published: APR 2009

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

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

Zhao Y, Li ZY*, Yang JL

PHYSICAL CHEMISTRY CHEMICAL PHYSICS   Volume: 11   Issue: 13   Pages: 2329-2334  Published: 2009

Huang J, Li QX*, Li ZY, Yang JL

JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY  Volume: 9  Issue: 2  Pages: 774-778   Published: FEB 2009

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

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

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

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 

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

Magnetism in graphene systems

Kan EJ, Li ZY, Yang JL*

NANO   Volume: 3    Issue: 6    Pages: 433-442   Published: DEC 2008

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  

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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  

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

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

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

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

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

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

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

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

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

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

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 

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  

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  

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  

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   

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  

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  

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  

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  

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

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

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

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 

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

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  

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  

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

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  

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  

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  

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  

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 

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  

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  

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  

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   

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

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  

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  

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   

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Assignment of photoelectron spectra of SiN cluster

Yuan YB, Liu YZ, Deng KM, Yang JL

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

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

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

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

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

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

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

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

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

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

Effects of intramolecular hydrogen bonding on the ionization energies of proline

Tian SX*, Yang JL

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

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

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

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 

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

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

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

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  

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Fabrication of conjugated polymer arrays by spinodal dewetting

Yan LF*, Yang JL, Zhou M, Zhu QS

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

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

First-principles lattice dynamics of NaCoO2

Li ZY, Yang JL*, Hou JG, Zhu QS

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Voltage-dependent scanning tunneling microscopy images of a copper complex on graphite
Wang ZG, Zeng QD, Luan YB, Wu XJ, Wan LJ*, Wang C, Lee GU, Yin SX, Yang JL, Bai CL
JOURNAL OF PHYSICAL CHEMISTRY B 107 (48): 13384-13388 DEC 4 2003  

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, Yang JL, Hou JG, Zhu QS
NANOTECHNOLOGY   Book Series: PROCEEDINGS OF THE SOCIETY OF PHOTO-OPTICAL INSTRUMENTATION ENGINEERS (SPIE) 5118: 346-353 2003  

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Computational study of (e,2e) electron momentum spectroscopy and Penning ionization electron spectroscopy for molecular nitrogen
Tian SX*, Chen XJ, Xu CK, Xu KZ, Yuan LF, Yang JL
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA 105 (2-3): 99-112 DEC 1999

Scanning tunneling spectroscopy of individual C-60 molecules adsorbed on Si(111)-7x7 surface
Wang HQ, Zeng CG, Li QX, Wang B, Yang JL, Hou JG*, Zhu QS
SURFACE SCIENCE 442 (2): L1024-L1028 NOV 20 1999

Geometric and electronic structures of metal-substituted fullerenes C59M (M=Fe, Co, Ni, and Rh)
Ding CG, Yang JL*, Cui XY, Chan CT
JOURNAL OF CHEMICAL PHYSICS 111 (18): 8481-8485 NOV 8 1999

Identifying molecular orientation of individual C-60 on a Si(111)-(7 x 7) surface
Hou JG, Yang JL, Wang HQ, Li QX, Zeng CG, Lin H, Bing W, Chen DM, Zhu QS
PHYSICAL REVIEW LETTERS 83 (15): 3001-3004 OCT 11 1999

Theoretical simulations of STM images for C-60 with different adsorbed orientations
Li QX, Yang JL, Hou JG, Wang KL, Zhu QS
ACTA PHYSICA SINICA 48 (8): 1477-1483 AUG 1999

Roles of STM tip and external electric field in the single atom manipulation on Si(111)-7x7 surface
Li QX, Yang JL, Ding CG, Wang KL, Li JM
ACTA PHYSICA SINICA 48 (6): 1086-1094 JUN 1999

Electronic structure of Ti2AlNb (O phase)
Cui XY, Yang JL*, Li QX, Xia SD, Wang CY
JOURNAL OF PHYSICS-CONDENSED MATTER 11 (32): 6179-6186 AUG 16 1999

Theoretical study on infrared vibrational spectra of boric-acid in gas-phase using density functional methods
Tian SX, Xu KZ*, Huang MB, Chen XJ, Yang JL, Jia CC
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 469: 223-227 SEP 1 1999

A theoretical study of the linear OCuO species
Deng K*, Yang JL, Yuan LF, Zhu QS
JOURNAL OF CHEMICAL PHYSICS 111 (4): 1477-1482 JUL 22 1999

Theoretical study of single-atom extraction using STM
Wang FH, Yang JL, Li JM
PHYSICAL REVIEW B 59 (24): 16053-16060 JUN 15 1999

Electronic structure and magnetism of Y-13 clusters
Ding CG, Yang JL*, Li QX, Wang KL, Toigo F
PHYSICS LETTERS A 256 (5-6): 417-421 JUN 14 1999

Theoretical study of Na clusters by first principle molecular dynamics calculations
Su CR, Zhu J, Li JM, Yang JL
CHINESE PHYSICS LETTERS 16 (4): 262-263 1999

A new variational method for the coupling system of polaron in a quantum well
Li TZ, Wang KL, Yang JL, Chen QH
PHYSICA STATUS SOLIDI B-BASIC RESEARCH 212 (2): 271-279 APR 1999

An investigation of propane using electron momentum spectroscopy
Jia CC, Chen XJ, Tian SX, Oy G, Peng LL, Yang BX, Xu KZ*, Yuan LF, Yang JL
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS 32 (6): 1515-1522 MAR 28 1999

Theoretical study of extraction of a single Al atom from Al(111) surface by scanning tunneling microscopy W tip
Wang FH, Yang JL, Li JM
CHINESE PHYSICS LETTERS 15 (11): 825-827 1998

An investigation of electron momentum spectroscopy for ethane
Tian SX, Chen XJ, Jia CC, Xu CK, Yang BX, Xu KZ*, Shuang F, Yang JL
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS 31 (9): 2055-2064 MAY 14 1998

Solitary wave solutions of nonlinear equations
Yang JL, Han RS, Li TZ, Wang KL
PHYSICS LETTERS A 239 (6): 359-363 MAR 16 1998

Persistent current in a mesoscopic semiconductor ring with electron-phonon interaction in the two-band model
Li TZ, Wang KL, Qin G, Yang JL
JOURNAL OF PHYSICS-CONDENSED MATTER 10 (2): 319-326 JAN 19 1998

Exact travelling kink-like wave solutions to some nonlinear equations
Han RS, Yang JL, Lan HB, Wang KL
PHYSICS LETTERS A 236 (4): 319-321 DEC 15 1997

New vacuum state and symmetry breaking in polariton system
Wang KL, Yang JL, Li TZ, Qin G
PHYSICS LETTERS A 236 (1-2): 103-105 DEC 1 1997

Thermal properties of a two-dimensional electron gas under a one-dimensional periodic magnetic field
Li TZ, Wang KL, Yang JL
JOURNAL OF PHYSICS-CONDENSED MATTER 9 (43): 9299-9313 OCT 27 1997

Theoretical study of adatom self-diffusion on metallic fcc {001} surfaces
Li JM, Zhang PH, Yang JL, Liu L
CHINESE PHYSICS LETTERS 14 (10): 768-771 1997

Quasiparticle energies in clusters determined via total-energy differences: Application to C-60 and Na-4
Cappellini G, Casula F, Yang JL, Bechstedt F
PHYSICAL REVIEW B 56 (7): 3628-3631 AUG 15 1997

Magnetic properties of icosahedral MRu12 clusters
Deng KM, Yang JL, Xiao CY*, Wang KL
JOURNAL OF PHYSICS-CONDENSED MATTER 9 (23): 4925-4930 JUN 9 1997

Geometric and electronic structure of PbNa6 clusters
Yang JL, Deng KM, Xiao CY, Wang KL
PHYSICAL REVIEW B 55 (19): 13293-13297 MAY 15 1997

Raman and Fourier-transform infrared photoacoustic spectra of granular ZnO2
Liu FX, Yang JL, Zhao TP
PHYSICAL REVIEW B 55 (14): 8847-8851 APR 1 1997

Magnetic properties of cobalt clusters embedded in a copper matrix
Xiao CY, Yang JL, Deng KM, Wang KL
PHYSICAL REVIEW B 55 (6): 3677-3682 FEB 1 1997

Magnetic properties of M(13) clusters (M=Y, Zr, Nb, Mo, and Tc)
Deng KM, Yang JL*, Xiao CY, Wang KL
PHYSICAL REVIEW B 54 (17): 11907-11910 NOV 1 1996

Electronic properties and magnetism of Rh and Pd clusters
Yang JL, Toigo F, Wang KL
SURFACE REVIEW AND LETTERS 3 (1): 323-328 FEB 1996

General properties for two-dimensional polarons with non-zero momentum
Wang Y, Wang KL, Wan SL, Yang JL
PHYSICS LETTERS A 220 (1-3): 131-136 SEP 2 1996

Electronic properties and magnetism of ruthenium clusters
Deng KM, Yang JL*, Xiao CY, Wang KL
PHYSICAL REVIEW B 54 (3): 2191-2197 JUL 15 1996

The effect of boron on the electronic structure of grain boundaries in Ni3Al
Wang FH, Wang CY, Yang JL
JOURNAL OF PHYSICS-CONDENSED MATTER 8 (30): 5527-5534 JUL 22 1996

Magnetism of the Rh-13 cluster
Yang JL, Deng KM, Xiao CY, Wang KL
PHYSICA STATUS SOLIDI B-BASIC RESEARCH 195 (2): 549-552 JUN 1996

Low-spin and high-spin states of Ru-13 clusters
Yang JL, Deng KM, Xiao CY, Wang KL
PHYSICS LETTERS A 212 (5): 253-257 APR 1 1996

SITE OCCUPATION AND ELECTRONIC-STRUCTURE OF AN INTERSTITIAL MN2+ IMPURITY IN GAP
YANG JL, ZHANG MH, WANG KL
JOURNAL OF PHYSICS-CONDENSED MATTER 7 (17): 3271-3278 APR 24 1995

ELECTRONIC-STRUCTURE AND COMPTON PROFILE OF CAH2
XIAO CY, YANG JL, DENG KM, BIAN ZH, WANG KL
JOURNAL OF PHYSICS-CONDENSED MATTER 6 (41): 8539-8547 OCT 10 1994

GEOMETRIC AND ELECTRONIC-STRUCTURES OF THE MOC4 CLUSTER
YANG JL, TOIGO F, WANG KL
CHEMICAL PHYSICS LETTERS 228 (1-3): 279-283 SEP 30 1994

STRUCTURAL, ELECTRONIC, AND MAGNETIC-PROPERTIES OF SMALL RHODIUM CLUSTERS
YANG JL, TOIGO F, WANG KL
PHYSICAL REVIEW B 50 (11): 7915-7924 SEP 15 1994

ANOMALOUS SYMMETRY DEPENDENCE OF RH(13) MAGNETISM
YANG JL, TOIGO F, WANG KL, ZHANG MH
PHYSICAL REVIEW B 50 (10): 7173-7176 SEP 1 1994

LOCAL-STRUCTURE AND ELECTRONIC-PROPERTIES OF AN INTERSTITIAL NI+ IMPURITY IN DIAMOND
YANG JL, ZHANG MH, WANG KL
PHYSICAL REVIEW B 49 (22): 15525-15530 JUN 1 1994

GEOMETRIC AND ELECTRONIC-STRUCTURES OF TI8C12 CLUSTER
YANG JL, ZHANG MH, XIA SD, WANG KL
ACTA PHYSICA SINICA-OVERSEAS EDITION 3 (3): 169-175 MAR 1994

STABILITY, ELECTRONIC AND MAGNETIC-PROPERTIES, AND REACTIVITY OF ICOSAHEDRAL MCO12 CLUSTERS
YANG JL, XIAO CY, XIA SD, WANG KL
PHYSICAL REVIEW B 48 (16): 12155-12163 OCT 15 1993

SITE PREFERENCE OF ALLOYING ADDITIONS IN INTERMETALLIC COMPOUNDS
YANG JL, XIAO CY, XIA SD, WANG KL
JOURNAL OF PHYSICS-CONDENSED MATTER 5 (36): 6653-6662 SEP 6 1993

CRYSTAL-FIELD LEVELS, LOCAL LATTICE GEOMETRY AND ELECTRONIC-PROPERTIES OF TITANIUM-DOPED CHRYSOBERYL
XIAO CY, CHEN WG, YANG JL, WANG KL, XIA SD
COMMUNICATIONS IN THEORETICAL PHYSICS 19 (3): 257-264 1993

CRYSTAL BINDING-ENERGIES FROM ATOMIC-CLUSTER CALCULATIONS
YANG JL, WANG KL, CASULA F, MULA G
PHYSICAL REVIEW B 47 (7): 4025-4028 FEB 15 1993

SITE PREFERENCE OF TERNARY ADDITIONS IN GAMMA-TIAL - A DENSITY-FUNCTIONAL CLUSTER-MODEL STUDY
YANG JL, XIAO CY, XIA SD, WANG KL
PHYSICAL REVIEW B 46 (21): 13709-13712 DEC 1 1992

ELECTRONIC-STRUCTURE OF TI-3+ IN BEAL2O4
XIAO CY, YANG JL, XIA SD, WANG KL
JOURNAL OF PHYSICS-CONDENSED MATTER 4 (22): 5181-5188 JUN 1 1992

ELECTRONIC-STRUCTURE OF A SINGLE MANGANESE IMPURITY IN ALUMINUM
YANG JL, LAN HB, WANG KL, ROSE LFDD, TOIGO F
PHYSICAL REVIEW B 44 (19): 10508-10512 NOV 15 1991

BINDING-ENERGY AND ELECTRONIC-STRUCTURE OF ICOSAHEDRAL AL-CU-(LI,MG) CLUSTERS
YANG JL, WANG KL, ROSE LFDD, TOIGO F
PHYSICAL REVIEW B 44 (9): 4275-4280 SEP 1 1991

DV-X-ALPHA METHOD FOR CALCULATING D-D LIGAND-FIELD SPECTRA AND ITS APPLICATION TO (CRF6)3-
YANG JL, XIA SD, WANG KL
SCIENCE IN CHINA SERIES A-MATHEMATICS PHYSICS ASTRONOMY & TECHNOLOGICAL SCIENCES 34 (7): 803-813 JUL 1991

ELECTRONIC-STRUCTURE AND SPECTRUM OF CR3+ IN LICAALF6
YANG JL, KELIN W, ROSE LFD, TOIGO F
ZEITSCHRIFT FUR PHYSIK B-CONDENSED MATTER 84 (2): 255-261 1991

A NEW GAUGE FIELD-THEORY OF A CONTINUUM WITH DISLOCATIONS AND DISCLINATIONS
DENG KM, HE ZX, LUNG CW, WANG KL, YANG JL
INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE 29 (1): 79-86 1991

CALCULATION OF THE COMPTON PROFILE IN MGF2 BY THE DV-SCC-X-ALPHA METHOD
LAN HB, YANG JL, WANG KL
PHYSICS LETTERS A 144 (6-7): 419-421 MAR 12 1990