1. Ferroelectricity in Perovskites with s0 A-Site Cations: Toward Near-Room-Temperature Multiferroics
Erjun Kan; Hongjun Xiang; Changhoon Lee; Fang Wu; Jinlong Yang; Myung-Hwan Whangbo
Angew. Chem. Int. Ed. 2010,49 (9):1603-1606
2. "Narrow" Graphene Nanoribbons Made Easier by Partial Hydrogenation
Hongjun Xiang；Erjun Kan；Su-Huai Wei； Myung-Hwan Whangbo； Jinlong Yang
Nano Lett.2009,9 (12):4025-4030 5
3. Structures of [Ag7(SR)4]- and [Ag7(DMSA)4]-
H.J. Xiang;S.H. Wei;X.G. Gong
J. Am. Chem. Soc.2010,132 (21): 7355-7360
4. “Mechanism and Activity of Photocatalytic Oxygen Evolution on Titania Anatase in Aqueous Surroundings ”
Li, Ye-Fei; Liu, Zhi-Pan*; Liu, LuLu; Gao, Weiguo
J. Am. Chem. Soc.2010, 132 (37): 13008-13015
5. Shape Control of Al Nanoclusters by Ligand Size
Hongjun Xiang, Joongoo Kang, Su-Huai Wei, Yong-Hyun Kim, Calvin Curtis and Daniel Blake
J. Am. Chem. Soc.2009, 131 (24): 8522-8526
6. Self-Assembly of All-Conjugated Poly(3-alkylthiophene) Diblock Copolymer Nanostructures from Mixed Selective Solvents
He M; Zhao L; Wang J; Han W; Yang YL; Qiu F ; Lin ZQ
ACS Nano.2010,4(6): 3241-3247
7. Understanding the Clean Interface between Covalent Si and Ionic Al2O3
Hongjun Xiang; Juarez L. F. Da Silva; Howard M. Branz; Su-Huai Wei
Phys. Rev. Lett.2009, 103 (11):116101
8. Origin and Enhancement of Hole-Induced Ferromagnetism in First-Row d0 Semiconductors
Haowei Peng; Hongjun Xiang; Su-Huai Wei; Shu-Shen Li; Jian-Bai Xia; Jingbo Li=Phys. Rev. Lett.2009,102 (1):017201
9. Hierarchically Ordered Structures Enabled by Controlled Evaporative Self-Assembly
Byun Myunghwan; Han Wei; Qiu Feng; Bowden Ned B; Lin Zhiqun
Small.2010,6(20): 2250-2255
10. Simultaneous blue, green, and red emission from diblock copolymer micellar films: a new approach to white-light emission
Wang Ruobing; Peng Juan; Qiu Feng; Yang Yuliang; Xie Zhiyuan;
Chemical Communications,2009(44): 6723-6725
11. Theoretical Investigation of the Magnetic Structure and Ferroelectric Polarization of the Multiferroic Langasite Ba3NbFe3Si2O14
Changhoon Lee; Erjun Kan; Hongjun Xiang; MyungHwan Whangbo
Chemistry of Material, 2010, 22 (18):5290-5295
12. Catalytic activity and selectivity of methylbenzenes in HSAPO-34 catalyst for the methanol-to-olefins conversion from first principles
Wang ChuanMing; Wang YangDong; Lie HongXing; Xie ZaiKu; Liu ZhiPan
Journal of Catalysis,2010,271(2): 386-391
13. Oxide-supported single gold catalyst for selective hydrogenation of acrolein predicted from first principles
Wang ChuanMing; Fan KangNian; Liu ZhiPan
Journal of Catalysis,2009,266 (2):343-350
14. CO2 Fixation into Methanol at Cu/ZrO2 interface from First Principles Kinetic Monte Carlo
Tang, Qian-Lin; Hong QiJun; Liu ZhiPan
Journal of Catalysis, 2009,263 (1):114-122
15. Controlled evaporative self-assembly of hierarchically structured regioregular conjugated polymers
Byun Myunghwan; Laskowski; Robyn L.;He Ming;Qiu Feng;Jeffries-El Malika;Lin Zhiqun
Soft Matter,2009,5(8): 1583-1586
16. Shapes of fluid vesicles anchored by polymer chains
Guo Kunkun;Wang Jiafang;Qiu Feng;Zhang Hongdong; Yang Yuliang
Soft Matter,2009,5(8): 1646-1655
17. Constrained Broyden Minimization Combined with the Dimer Method for Locating Transition State of Complex Reactions
Shang Cheng; Liu ZhiPan
J. Chem. Theory Comput, 2010(6): 1136
18. Effect of Magnetic Dipole−Dipole Interactions on the Spin Orientation and Magnetic Ordering of the Spin-Ladder Compound Sr3Fe2O5
Hyun-Joo Koo; Hongjun Xiang; Changhoon Lee; Myung-Hwan Whangbo
Inorg. Chem, 2009, 48 (19):9051-9053
19. Synthesis, Cocrystallization, and Microphase Separation of All-Conjugated Diblock Copoly(3-alkylthiophene)s
Ge Jing; He Ming; Qiu Feng; Yang Yuliang
Macromolecules,2010,43(15): 6422-6428
20. SCFT Study of Tiling Patterns in ABC Star Terpolymers
Zhang GJ; Qiu F; Zhang HD; Yang YL; Shi A-C
Macromolecules, 2010, 43(6): 2981-2989
21. Ordering Dynamics of Directed Self-Assembly of Block Copolymers in Periodic Two-Dimensional Fields
Li WH; Qiu F; Yang YL; Shi A-C
Macromolecules 2010, 43(3): 1644-1650
22. Combined Surface-Enhanced Infrared Spectroscopy and First-Principles Study on Electro-Oxidation of Formic Acid at Sb-Modified Pt Electrodes
Peng Bin;Wang, HuiFang;Liu ZhiPan;Cai WenBin
Journal of Physical Chemistry C,2010,114 (7): 3102-3107
23. Methanol to Olefin Conversion on HSAPO-34 Zeolite from Periodic Density Functional Theory Calculations: A Complete Cycle of Side Chain Hydrocarbon Pool Mechanism
Wang ChuanMing; Wang YangDong; Xie ZaiKu; Liu ZhiPan
Journal of Physical Chemistry C,2009,113(11): 4584-4591
24. Is Transition Metal Oxide a Must? Moisture-Assisted Oxygen Activation in CO Oxidation on Gold/γ-Alumina
Shang, Cheng; Liu, Zhi-Pan
Journal of Physical Chemistry C 2010, 114(40):16989-16995
25. Identification of Active Cu Phase in Water-gas Shift Reaction over Cu/ZrO2 from First Principles
Tang QianLin; Liu ZhiPan
Journal of Physical Chemistry C 2010,114 (18):8423-8430
26. Towards Anticorrosion Electrode: Sites-Selectivity and Self-Acceleration in Electrochemical Corrosion of Platinum
Fang YaHui; Liu ZhiPan
J. Phys. Chem. C, 2010, 114:4057
27. Formic Acid Oxidation at Pt/H2O Interface from Periodic DFT Calculations Integrated with a Continuum Solvation Model
Wang, Hui-Fang; Liu, ZhiPan
J. Phys. Chem. C, 2009,113 (40):17502-17508
28. Surface Phase diagram and Oxygen Coupling Kinetics on Flat and Stepped Pt Surfaces under Electrochemical Potentials
Fang YaHui; Liu ZhiPan
J. Phys. Chem. C, 2009,113 (2):9765-9772
29. Identifying Optimal Inorganic Nanomaterials for Hybrid Solar Cells
Hongjun Xiang;Su-Huai Wei;Xingao Gong
J. Phys. Chem. C, 2009, 113(43):18968-18972
30. Must an N-Heterocyclic Carbene Be a Terminal Ligand?
Han XY; Koh LL; Liu ZP
Organometallics, 2010, 29(11): 2403-2405
31. Polymer semicrystalline texture made by interplay of crystal growth
Ren Yijin; Zha Liyun; Ma Yu; Hong Bingbing; Qiu Feng;Hu Wenbing
Polymer,2009,50(25): 5871-5875
32. Fabricating polythiophene into highly aligned microwire film by fast evaporation of its whisker solution
He M; Ge J; Fang M; Qiu F; Yang YL
Polymer, 2010, 51(10): 2236-2243
33. Effective Band Gap Narrowing of Anatase TiO2 by Strain along a soft direction
Yin WJ;Gong XG;Yan YF; Wei SH
Appl. Phys. Lett,2010,96: 221901
34. Defect physics of the kesterite thin-film solar cell absorber Cu2ZnSnS4
Chen SY;Gong XG;Walsh A; Wei SH
Appl. Phys. Lett,2010,96:21902
35. Density functional calculations on atomic and electronic structures of amorphous HfO2/Si
G.H. Chen; Z.F. Hou; X.G. Gong
Appl. Phys. Lett, 2009, 95(10): 102905
36. Thermal conductivity of graphene nanoribbons
Zhixin Guo; Dier Zhang; X.G. Gong
Appl. Phys. Lett, 2009, 95 (16):163103
37. Quaternary semiconductors with positive crystal field splitting potential high-efficiency splin-polarized electron sources
S.Y. Chen; W.J. Yin; J.H. Yang; X.G. Gong; S.H. Wei
Appl. Phys. Lett.2009 (95):052102
38. Crystal and electronic band structure of Cu2ZnSnX4 (X=S and Se) photovoltaic absorbers: First-principles insights
Chen SY; Gong XG; Walsh A, Wei SH
Appl. Phys. Lett, 2009, 94(4): 041903
39. Revised ab initio natural band offsets of all group IV, II-VI, and III-V semiconductors
Li YH; Walsh A; Chen SY; Wei Sh; Gong XG
Appl. Phys. Lett, 2009, 94(21):212109
40. Magnetism of semiconductor-based magnetic tunnel junctions under electric field from first principles
Erjun Kan; Hongjun Xiang; Jinlong Yang; Myung-Hwan Whangbo
Appl. Phys. Lett, 2009, 94 (25):252102
41. Magnetic states of zigzag graphene nanoribbons from first principles
Fang Wu;Erjun Kan; Hongjun Xiang; Su-Huai Wei; Myung-Hwan Whangbo; Jinlong Yang
Appl. Phys. Lett,2009,94 (22):223105
42. Ferrimagnetism in zigzag graphene nanoribbons induced by main-group adatoms
Erjun Kan; Hongjun Xiang; Fang Wu; Changhoon Lee; Jinlong Yang;Myung-Hwan Whangbo
Applied Physics Letters,2010,96 (10): 102503
43. Intrinsic point defects and complexes in the quaternary kesterite semiconductor Cu2ZnSnS4
S.Y. Chen; J.H. Yang; X.G. Gong; A. Walsh; S.H. Wei
Physical Review B, 2010, 24:245204
44. Structural motifs in oxidized graphene: A genetic algorithm study based on density functional theory
H.J. Xiang;S.H. Wei;X.G. Gong
Physical Review B,2010 (82):035416
45. hcp metal nanoclusters with hexagonal A-A bilayer stacking stabilized by enhanced covalent bonding
Li SF;Li HS; Xue XL Jia, Yu; Guo ZX; Zhang ZY; Gong XG
Physical Review B,2010,82 (3) : 035443
46. Electronic structure and stability of quaternary chalcogenide semiconductors derived from cation cross-substitution of II-VI and I-III-VI2 compounds
Chen SY; Gong XG; Walsh A; Wei SH
Physical Review B, 2009, 79 (16):165211
47. Electronic structure and phase stability of MgTe, ZnTe, CdTe, and their alloys in the B3, B4, and B8 structures
Yang JH; Chen SY; Yin WJ; Gong XG; Walsh A; Wei SH
Physical Review B,2009,79 (24): 245202
48. Comparative study of single Cu, Ag, Au, and K atoms adsorbed on Si (111)-(7x7)
Chen G; Xiao XD; Kawazoe Y; Gong XG
Physical Review B,2009(79):115301
49. Diffusion through a molecular ball check valve composed of a C-60 molecule and a nanotube cap
Sun DY; Chen HY; Liu JW; Gong XG; Liu ZF
Physical Review B, 2009, 79(3): 033403
50. Ordered ground state wurtzite alloys from zinc-blende parent compounds
Hongjun Xiang; Su-Huai Wei; Shiyou Chen; Xingao Gong
Physical Review B 2009, 80 (11): 113201
51. Origin of the Ising ferrimagnetism and spin-charge coupling in LuFe2O4
Hongjun Xiang; E. J. Kan; Su-Huai Wei; M.-H. Whangbo; Jinlong Yang
Physical Review B 2009(80):132408
52. Density-functional analysis of spin exchange and ferroelectric polarization in AgCrO2
E. J. Kan; Hongjun Xiang; Y. Zhang; C. Lee; M.-H. Whangbo
Physical Review B 2009(80):104417
53. Magnetic structure and ferroelectric polarization of MnWO4 investigated by density functional calculations and classical spin analysis
Chuan Tian; Changhoon Lee; Hongjun Xiang; Yuemei Zhang; Christophe Payen; Stéphane Jobic; Myung-Hwan Whangbo
Physical Review B 2009 (80): 104426
54. Interplay between Jahn-Teller instability, uniaxial magnetism, and ferroelectricity in Ca3CoMnO6
Y. Zhang; Hongjun Xiang; M.-H. Whangbo
Phys. Rev. B, 2009, 79 (5):054432
55. Thermodynamically stable single-side hydrogenated grapheme
H. J. Xiang; E. J. Kan; Su-Huai Wei; X. G. Gong;M.-H. Whangbo
Phys. Rev. B, 2010, 82 (16):165425
56. Self-assembly of ABC star triblock copolymers under a cylindrical confinement
Xu YC; Li WH; Qiu F; Yang YL; Shi AC
J. Phys. Chem. B, 2009, 113(32): 11153-11159
57. Effects of Side-Chain and Electron Exchange Correlation on the Band Structure of Perylene Diimide Liquid Crystals: A Density Functional Study
J. T. Arantes; M. P. Lima; A. Fazzio; Hongjun Xiang; Su-Huai Wei; G. M. Dalpian
J. Phys. Chem. B,2009,113 (16):5376-5380
58. The intriguing thermal conductivity of ice nanotubes
Guo Zhixin; Zhang Dier;Zhai Yingteng; Gong Xin-Gao
Nanotechnology2010,21(28): 285706
59. First-principles studies for CO and O2 on gold nanocluster
Y.P. Xie; X.G. Gong
Journal of chemical physics, 2010(132):244302
60. Gold cluster beyond hollow cage: A double shell structure of Au-58
Dong CD;Gong XG
Journal of chemical physics,2010,132 (10):104301
61. Real-space self-consistent mean-field theory study of ABC star triblock copolymers
Li Weihua;Xu Yuci;Zhang Guojie;Qiu Feng;Yang Yuliang; Shi An-Chang
Journal of Chemical Physics,2010,133(6): 064904
62. Dissipative particle dynamics simulations on inversion dynamics of spherical micelles
Hong Bingbing;Qiu Feng;Zhang Hongdong;Yang Yuliang
Journal of Chemical Physics,2010,132(24): 244901
63. Basis set dependence of the doubly hybrid XYG3 functional
Zhang Igor Ying; Luo Yi; Xu Xin
Journal of Chemical Physics, 2010, 133(10): 104105
64. Effect of added monovalent electrolytes on the myelin formation from charged lipids
Lin Meiyu;Li Li;Qiu Feng;Yang Yuliang
Journal of Colloid and Interface Science,2010,384(2): 505-510
65. On the Convergence of the Self-consistent Field Iteration for a Class of Nonlinear Eigenvalue Problems
Chao Yang; Weiguo Gao ;Juan Meza
SIAM Journal on Matrix Analysis and Applications,30(4):1773-1788
66. Prediction of structural evolution for clusters: The pair potential cases
Yang Y; Sun DY; Gong XG
Chemical Physics Letters, 2009,474 (1-3):119-121
67. XO:An extended ONIOM method for accurate and efficient geometry optimization of large molecules
Guo Wenping; Wu Anan;Xu Xin
Chemical Physics Letters,2010,498(1-3): 203-208
68. The Monotone Robin-Robin Domain Decomposition Methods for the Elliptic Problems with Stefan-Boltzmann Conditions
Chen Wenbin;Cheng Jin;Yamamoto Masahiro;Zhang Weili
Communications in Computational,2010,8(3): 642-662
69. Energetics and electronic structure of Aluminum point defects in HfO2: a first principle study
ZF Hou; GH Chen; XG Gong
J. App. Phys, 2009, 106(1):014104
70. A comparative first-principles study of the adsorption of a carbon atom on copper and nickel surfaces
Hu Tu;Zhang Qiming;Wells Jack C.;Gong, Xingao;Zhang, Zhenyu
Physics Letter A,2010,374(44):4563-4567
71. Hybridized kinetic energy functional for orbital-free density functional method
Yin WJ;Gong XG
Physics Letters A,2009,373 (4):480-483
72. Quantum-well states in a double-well system: an example of Cu/Co (Ni)/Cu
Xie YP; Wu YZ; Gong XG
Journal of Physics-condensed Matter, 2010, 22 (5): 052203
73. Uniqueness in an inverse problem for a one-dimensional fractional diffusion equation
Cheng Jin; Nakagawa Junichi; Yamamoto Masahiro; Yamazaki Tomohiro
Inverse Problems, 2009, 25 (11):115002
74. “Mechanism of CO2 hydrogenation over Cu/ZrO2 (-212) interface from first-principles kinetics Monte Carlo simulations”
QiJun Hong; Liu ZhiPan
Surf. Sci.2010, 604 (21-22):1869-1876
75. Characterization of the interface between the Hf-based high-k thin film and the Si using spatially resolved electron energy-loss spectroscopy
Wang XF;Li Q; Lee PF;J.Y.Dai;X.G.Gong
Micron,2010,41(1):15-19
76. Stability of Hierarchical Lamellar Morphologies Formed in ABC Star Triblock Copolymers
Xu YC; Li WH; Qiu F; Zhang HD; Yang YL; Shi A-C
J. Polym. Sci. B, 2010, 48(10):1101-1109
77. Domain growth dynamics in multicomponent vesicles composed of BSM/DOPC/cholesterol
Liang Xinyu; Li Li; Qiu Feng; Yang Yuliang
Physics A-statistical Mechanics and ITS Applications, 2010, 389(19): 3965-3971
78. First-Principles Study of Small Oxidized Silver Clusters
Wang Y;Gong XG
Journal of Nanoscience and Nanotechnology,2010,10 (8): 5500-5506
79. Preface to the special issue on inverse problems
Cheng Jin; Hon Yiu Chung; Yamamoto Masahiro
Advances in Computational Mathematics, 2010, 33(4): 381-383
80. Depletion interactions in binary mixtures of repulsive colloids
Li Wei-Hua;Qiu Feng
Chinese Physics B,2010,19(10): 108204
81. Orbital Minimization with Localization
Gao Weiguo;E Weinan
Discrete and Continuous Dynamical Systems,2009,23(1-2): 249-264
82. Configuration dependence of the electronic structure and optical properties of BC2N alloys
Chen SY; Gong XG; Wei SH
Physica Status Solidi B-Basic Solid State Physics, 2009, 246(3): 589-593
83. A Possible Structure of the Al-36 Cluster: Coexistence of Icosahedral and fcc-Like Structures
Wang G; Gong XG
Chinese Physics Letters,2009,26 (8): 087103
84. Recovery of multiple obstacles by probe method
Cheng Jin; Liu Jijun; Nakamura Gen; Wang Shengzhang
Quarterly of Applied Mathematics,2009,67(2): 221-247
85. Spectral regularization methods for solving a sideways parabolic equation within the framework of regularization theory
Xiong Xiang-Tuan; Fu Chu-Li; Cheng Jin
Mathematics and Computers in Simulation, 2009, 79(5): 1668-1678
86. Numerical approximations of a nonlinear eigenvalue problem and applications to a density functional model
Chen Huajie; Gong Xingao; Zhou Aihui
Mathematical Methods in the Applied Sciences, 2010, 33(14): 1723-1742
87. Effects of Salt Concentration and Structure of Lipid Molecules on the Bending Rigidity of Multi-Component Charged Membranes
Liu Chunying;Li Li;Qiu Feng;Yang Yuliang
Acta Chimica Sinica,2010,68(13): 1325-1330
88. Effect of Electrolyte Concentration on the Stability of Myelin Figure Composed of Cardiolipin
Chen Yan;Li Li;QiuFeng;Yang Yuliang
Acta Chimica Sinica,2009,67(12):1375-1382
89. A new study of the Burton and Miller method for the solution of a 3D Helmholtz problem
Chen Ke; Cheng Jin; Harris Paul J.
IMA Journal of Applied Mathematics,2009,74(2): 163-177
90. A numerical method for solving the inverse heat conduction problem without initial value
Wang Y. B.; Cheng J.; Nakagawa J.; Yamamoto M.
Inverse Probl. Sci. Eng. 2010, 18 (5):655–671
91. A level set method to reconstruct the discontinuity of the conductivity in EIT
Chen WenBin,Cheng Jin,Lin JunShan,Wang LiFeng
Science in China Series A-Mathematics,2009,52(1): 29-44
92. Electrochemical reactions at the electrode/solution interface: Theory and applications to water electrolysis and oxygen reduction
Fang Ya-Hui; Liu Zhi-Pan
Sci. China Chem., 2010, 53 (3): 543-552
93. Robust Projection Method for Fredholm Integral Equation of the Second Kind
Meiyue Shao; Weiguo Gao; Yunxin Zhang
International Journal of Computer Mathematics, 1029-0265
94. The Effect of Disulfide Bond on the Monomeric Structure of Human Amylin Studied by Combined Hamiltonian and Temperature Replica Exchange Molecular Dynamics Simulations
Rozita Laghaei; Normand Mousseau; Guanghong Wei
J. Phys. Chem. B, 2010, 114: 7071-7077
95. Induced β-barrel formation of the Alzheimer's Aβ25-35 oligomers on carbon nanotube surfaces: implication for amyloid fibril inhibition
Zhaoming Fu; Yin Luo; Philippe Derreumaux; Guanghong Wei
Biophysical Journal, 2009, 97:1795-1803
96. Thermodynamics and dynamics of amyloid peptide oligomerisation are sequence-dependent
Yan Lu; Zhi Guo; P. Derreumaux; N. Mousseau; Guanghong Wei
Proteins 2009, 75: 954-963
97. Structural diversity of the soluble trimers of the human amylin(20-29) peptide revealed by molecular dynamics simulations
Yuxiang Mo; Yan Lu; Guanghong Wei; Philippe Derreumaux.
Journal of Chemical Physics 2009, 130: 125101
98. Origins of Distinctly Different Behaviors of Pd and Pt Contacts on Graphene
Q.J. Wang ; J.G. Che
Phys. Rev. Lett. 2009,103: 066802
99. Effects of charged surface states on Sb ad-dimer rotation on Si(001)
J. Zhao; J.G. Che
Euro Phys. Lett. 2009,86: 36003
