2015年
1、High Order Finite Difference Discretization for Composite Grid Hierarchy and Its Applications
Gu, Q; Gao, WG; Garcia-Cervera, CJ
COMMUNICATIONS IN COMPUTATIONAL PHYSICS，卷: 18 期: 5 页: 1211-1233，出版年: NOV 2015
2、INEXACT TWO-GRID METHODS FOR EIGENVALUE PROBLEMS
Gu, Q; Gao, WG
JOURNAL OF COMPUTATIONAL MATHEMATICS，卷: 33 期: 6 页: 557-575，出版年: 2015
3、AN ITERATIVE MINIMIZATION FORMULATION FOR SADDLE POINT SEARCH
Gao, WG; Leng, J; Zhou, X
SIAM JOURNAL ON NUMERICAL ANALYSIS，卷: 53 期: 4 页: 1786-1805，出版年: 2015
4、Structural evolution and optoelectronic applications of multilayer silicene
Guo, ZX; Zhang, YY; Xiang, HJ; Gong, XG; Oshiyama, A
PHYSICAL REVIEW B，卷: 92 期: 20，出版年: NOV 25 2015
5、Engineering Solar Cell Absorbers by Exploring the Band Alignment and Defect Disparity: The Case of Cu- and Ag-Based Kesterite Compounds
Yuan, ZK; Chen, SY ; Xiang, HJ; Gong, XG; Walsh, A; Park, JS; Repins, I; Wei, SH
ADVANCED FUNCTIONAL MATERIALS，卷: 25 期: 43 页: 6733-6743，出版年: NOV 18 2015
6、Lattice-distortion Induced Magnetic Transition from Low-temperature Antiferromagnetism to High-temperature Ferrimagnetism in Double Perovskites A(2)FeOsO(6) (A = Ca, Sr)
Hou, YS; Xiang, HJ; Gong, XG
SCIENTIFIC REPORTS，卷: 5，出版年: AUG 20 2015
7、Three-step approach for computing band offsets and its application to inorganic A B X-3 halide perovskites
Lang, L; Zhang, YY; Xu, P; Chen, SY; Xiang, HJ; Gong, XG
PHYSICAL REVIEW B，卷: 92 期: 7，出版年: AUG 3 2015
8、O-O bonding stabilized zinc vacancy as origin of p-type doping on Sigma 7 ZnO grain boundary
作者:Li, YH ; Xia, Q; Guo, SK ; Ma, ZQ; Gao, YB; Gong, XG ; Wei, SH JOURNAL OF APPLIED PHYSICS，卷: 118 期: 4，出版年: JUL 28 2015
9、Kinetic Nature of Grain Boundary Formation in As-Grown MoS2 Monolayers
作者:Cheng, JX ; Jiang, T; Ji, QQ ; Zhang, Y ; Li, ZM ; Shan, YW; Zhang, YF; Gong, XG ; Liu, WT ; Wu, SW
ADVANCED MATERIALS，卷: 27 期: 27 页: 4069-4074，出版年: JUL 15 2015
10、Mesoporous Fe2O3-CdS Heterostructures for Real-Time Photoelectrochemical Dynamic Probing of Cu2+
作者:Tang, J; Li, J; Zhang, YY ; Kong, B; Yiliguma; Wang, Y ; Quan, YZ ; Cheng, H; Al-Enizi, AM ; Gong, XG ; Zheng, GF
ANALYTICAL CHEMISTRY，卷: 87 期: 13 页: 6703-6708，出版年: JUL 7 2015
11、Oxygen Vacancy Induced Flat Phonon Mode at FeSe/SrTiO3 interface
作者:Xie, Y; Cao, HY; Zhou, Y ; Chen, SY; Xiang, HJ; Gong, XG
SCIENTIFIC REPORTS，卷: 5，出版年: JUN 12 2015
12、Branched Artificial Nanofinger Arrays by Mesoporous Interfacial Atomic Rearrangement
作者:Kong, BA; Tang, J ; Zhang, YY ; Selomulya, C; Gong, XG ; Liu, Y ; Zhang, W ; Yang, JP ; Wang, WS; Sun, XT ; Wang, YF; Zheng, GF ; Zhao, DY
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY，卷: 137 期: 12 页: 4260-4266，出版年: APR 1 2015
13、Inverse design of materials by multi-objective differential evolution
作者:Zhang, YY; Gao, WG; Chen, SY ; Xiang, HJ ; Gong, XG
COMPUTATIONAL MATERIALS SCIENCE，卷: 98 页: 51-55，出版年: FEB 15 2015
14、Self-Regulation Mechanism for Charged Point Defects in Hybrid Halide Perovskites
作者:Walsh, A ; Scanlon, DO ; Chen, SY ; Gong, XG ; Wei, SH
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION，卷: 54 期: 6 页: 1791-1794，出版年: FEB 2 2015
15、Antiferromagnetic ground state with pair-checkerboard order in FeSe
作者:Cao, HY ; Chen, SY; Xiang, HJ; Gong, XG
PHYSICAL REVIEW B，卷: 91 期: 2，出版年: JAN 26 2015
16、Variable-Cell Double-Ended Surface Walking Method for Fast Transition State Location of Solid Phase Transitions
作者:Zhang, XJ ; Liu, ZP
JOURNAL OF CHEMICAL THEORY AND COMPUTATION，卷: 11 期: 10 页: 4885-4894，出版年: OCT 2015
17、Nature of Rutile Nuclei in Anatase-to-Rutile Phase Transition
作者:Zhu, SC; Xie, SH ; Liu, ZP
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY，卷: 137 期: 35 页: 11532-11539，出版年: SEP 9 2015
18、Energy Landscape of Zirconia Phase Transitions
作者:Guan, SH ; Zhang, XJ ; Liu, ZP
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY，卷: 137 期: 25 页: 8010-8013，出版年: JUL 1 2015
19、Searching for new TiO2 crystal phases with better photoactivity
作者:Shang, C; Zhao, WN; Liu, ZP
JOURNAL OF PHYSICS-CONDENSED MATTER，卷: 27 期: 13，出版年: APR 10 2015
20、Ultrasonic Electrochemical Reaction on Boron-Doped Diamond Electrodes: Reaction Pathway and Mechanism
作者:Zhao, HY ; Wei, GF; Gao, JX; Liu, ZP ; Zhao, GH
CHEMELECTROCHEM，卷: 2 期: 3 页: 366-373，出版年: MAR 11 2015
21、Reaction sampling and reactivity prediction using the stochastic surface walking method
作者:Zhang, XJ ; Liu, ZP
PHYSICAL CHEMISTRY CHEMICAL PHYSICS，卷: 17 期: 4 页: 2757-2769，出版年: JAN 28 2015
22、Three-phase junction for modulating electron-hole migration in anatase-rutile photocatalysts
作者:Zhao, WN; Zhu, SC; Li, F; Liu, ZP
CHEMICAL SCIENCE，卷: 6 期: 6 页: 3483-3494，出版年: 2015
23、Restructuring and Hydrogen Evolution on Pt Nanoparticle
作者:Wei, GF; Liu, ZP
CHEMICAL SCIENCE，卷: 6 期: 2 页: 1485-1490，出版年: 2015
24、First principles Tafel kinetics of methanol oxidation on Pt(111)
作者:Fang, YH; Liu, ZP
SURFACE SCIENCE，卷: 631 页: 42-47 特刊: SI，出版年: JAN 2015
25、Confined platinum nanoparticle in carbon nanotube: structure and oxidation
作者:Wei, GF; Shang, C; Liu, ZP
PHYSICAL CHEMISTRY CHEMICAL PHYSICS，卷: 17 期: 3 页: 2078-2087，出版年: 2015
26、Kinetic Pathways of Lamellae to Gyroid Transition in Weakly Segregated Diblock Copolymers
作者:Ji, N; Tang, P; Qiu, F
MACROMOLECULES，卷: 48 期: 23 页: 8681-8693，出版年: DEC 8 2015
27、Excluded volume effects in compressed polymer brushes: A density functional theory
作者:Chen, CY ; Tang, P ; Qiu, F; Shi, AC
JOURNAL OF CHEMICAL PHYSICS，卷: 142 期: 12，出版年: MAR 28 2015
28、Bending energy of a vesicle to which a small spherical particle adhere: An analytical study
作者:Cao, SQ; Wei, GH; Chen, JZY
CHINESE PHYSICS B，卷: 24 期: 9，出版年: SEP 2015
29、Amphiphilic Peptides A(6)K and V6K Display Distinct Oligomeric Structures and Self-Assembly Dynamics: A Combined All-Atom and Coarse-Grained Simulation Study
作者:Sun, YX; Qian, ZY; Guo, C; Wei, GH
BIOMACROMOLECULES，卷: 16 期: 9 页: 2940-2949，出版年: SEP 2015
30、A beta "Stretching-and-Packing" Cross-Seeding Mechanism Can Trigger Tau Protein Aggregation
作者:Qi, RX ; Luo, Y; Wei, GH; Nussinov, R; Ma, BY
JOURNAL OF PHYSICAL CHEMISTRY LETTERS，卷: 6 期: 16 页: 3276-3282，出版年: AUG 20 2015
31、Tunable assembly of amyloid-forming peptides into nanosheets as a retrovirus carrier
作者:Dai, B; Li, D ; Xi, W ; Luo, F; Zhang, X; Zou, M; Cao, M ; Hu, J ; Wang, WY; Wei, GH; Zhang, Y; Liu, C
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA，卷: 112 期: 10 页: 2996-3001，出版年: MAR 10 2015
32、Distinct Helix Propensities and Membrane Interactions of Human and Rat IAPP(1-19) Monomers in Anionic Lipid Bilayers
作者:Guo, C; Cote, S; Mousseau, N; Wei, GH
JOURNAL OF PHYSICAL CHEMISTRY B，卷: 119 期: 8 页: 3366-3376，出版年: FEB 26 2015
33、Atomic-Level Study of the Effects of O-4 Molecules on the Structural Properties of Protofibrillar A beta Trimer: beta-Sheet Stabilization, Salt Bridge Protection, and Binding Mechanism
作者:Sun, YX ; Xi, WH; Wei, GH
JOURNAL OF PHYSICAL CHEMISTRY B，卷: 119 期: 7 页: 2786-2794，出版年: FEB 19 2015
34、Editorial overview: Folding and binding: Old concepts, new ideas, novel insights
作者:Pastore, A ; Wei, GH
CURRENT OPINION IN STRUCTURAL BIOLOGY，卷: 30 页: IV-VI，出版年: FEB 2015
35、Giant Magnetic Anisotropy of Co, Ru, and Os Adatoms on MgO (001) Surface
作者:Ou, XD; Wang, HB ; Fan, FR ; Li, ZW ; Wu, H
PHYSICAL REVIEW LETTERS，卷: 115 期: 25，出版年: DEC 17 2015
36、Long-range magnetic interaction and frustration in double perovskites Sr2NiIrO6 and Sr2ZnIrO6 (vol 4, 7542, 2014)
作者:Ou, XD; Li, ZW; Fan, FR ; Wang, HB; Wu, H
SCIENTIFIC REPORTS，卷: 5，出版年: MAR 4 2015
37、Rhenium-phthalocyanine molecular nanojunction with high magnetic anisotropy and high spin filtering efficiency
作者:Li, J ; Hu, J; Wang, H; Wu, RQ
APPLIED PHYSICS LETTERS，卷: 107 期: 3，出版年: JUL 20 2015
38、Unusual ferroelectricity induced by the Jahn-Teller effect: A case study on lacunar spinel compounds
作者:Xu, K; Xiang, HJ
PHYSICAL REVIEW B，卷: 92 期: 12，出版年: SEP 28 2015
39、Room Temperature Quantum Spin Hall Insulators with a Buckled Square Lattice
作者:Luo, W ; Xiang, HJ
NANO LETTERS，卷: 15 期: 5 页: 3230-3235，出版年: MAY 2015
40、Predicting a Ferrimagnetic Phase of Zn2FeOsO6 with Strong Magnetoelectric Coupling
作者:Wang, PS ; Ren, W ; Bellaiche, L ; Xiang, HJ
PHYSICAL REVIEW LETTERS，卷: 114 期: 14，出版年: APR 8 2015
41、General microscopic model of magnetoelastic coupling from first principles
作者:Lu, XZ ; Wu, XF; Xiang, HJ
PHYSICAL REVIEW B，卷: 91 期: 10，出版年: MAR 30 2015
42、Response to "Comment on 'Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0"' [J. Chem. Phys. 143, 187101 (2015)]
作者:Zhang, IY ; Su, NQ; Bremond, EAG ; Adamo, C (Adamo, Carlo); Xu, X
JOURNAL OF CHEMICAL PHYSICS，卷: 143 期: 18，出版年: NOV 14 2015
43、Integration Approach at the Second-Order Perturbation Theory: Applications to Ionization Potential and Electron Affinity Calculations
作者:Su, NQ ; Xu, X
JOURNAL OF CHEMICAL THEORY AND COMPUTATION，卷: 11 期: 10 页: 4677-4688，出版年: OCT 2015
44、The X1 family of methods that combines B3LYP with neural network corrections for an accurate yet efficient prediction of thermochemistry
作者:Wu, JM; Zhou, YW ; Xu, X
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY，卷: 115 期: 16 页: 1021-1031 特刊: SI，出版年: AUG 15 2015
45、Toward the Construction of Parameter-Free Doubly Hybrid Density Functionals
作者:Su, NQ; Xu, X
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY，卷: 115 期: 10 页: 589-595 特刊: SI，出版年: MAY 15 2015
46、H + H-2 quantum dynamics using potential energy surfaces based on the XYG3 type of doubly hybrid density functionals: Validation of the density functionals
作者:Su, NQ; Chen, J; Sun, ZG; Zhang, DH; Xu, X
JOURNAL OF CHEMICAL PHYSICS，卷: 142 期: 8，出版年: FEB 28 2015
47、Double Hybrid Functionals and the II-System Bond Length Alternation Challenge: Rivaling Accuracy of Post-HF Methods
作者:Wykes, M ; Su, NQ ; Xu, X ; Adamo, C; Sancho-Garcia, JC
JOURNAL OF CHEMICAL THEORY AND COMPUTATION，卷: 11 期: 2 页: 832-838，出版年: FEB 2015
48、Clarifying and Illustrating the Electronic Energy Transfer Pathways in Trimeric and Hexameric Aggregation State of Cyanobacteria Allophycocyanin within the Framework of Forster Theory
作者:Ren, YL ; Melhem, O ; Li, YJ; Chi, B; Han, XY ; Zhu, H; Feng, LL ; Wan, J ; Xu, X
JOURNAL OF COMPUTATIONAL CHEMISTRY，卷: 36 期: 3 页: 137-145，出版年: JAN 30 2015
49、Infrared spectra of small anionic water clusters from density functional theory and wavefunction theory calculations
作者:Gong, ZY; Duan, S; Tian, GJ; Jiang, J; Xu, X; Luo, Y
PHYSICAL CHEMISTRY CHEMICAL PHYSICS，卷: 17 期: 19 页: 12698-12707，出版年: 2015
50、Robust quantum anomalous Hall effect in graphene-based van der Waals heterostructures
作者:J. Y. Zhang, B. Zhao, Y. G. Yao, and Z. Q. Yang
Phys. Rev. B 92, 165418 (2015).
51、Quantum spin-quantum anomalous Hall insulators and topological transitions in functionalized Sb (111) monolayers
作者:T. Zhou, J. Y. Zhang, B. Zhao, H. S. Zhang, and Z. Q. Yang
Nano Lett. 15, 5149 (2015).
52、 Quantum anomalous Hall effect in graphene-based heterostructure
作者:J. Y. Zhang, B. Zhao, Y. G. Yao, and Z. Q. Yang
Sci. Rep. 5, 10629 (2015).
53、 Ferromagnetism in Fe-doped Bi2Se3 topological insulators with Se vacancies
作者:X. Y. Wei, J. Y. Zhang, B. Zhao, Y. Zhu, and Z. Q.Yang
Phys. Lett. A 379, 417 (2015).
54、 Local atomic and electronic structures in ferromagnetic tipological insulator Cr-doped (BixSb1-x)2Te3 studied by XAFS and ab initio calculations
作者:Z. Liu, X. Y. Wei, J. J. Wang, H. Pan, F. Ji, M. Ye, Z. Q. Yang, and S. Qiao
Phys. Rev. B 92, 100101(R) (2015).
55、Negative differential resistance and rectification effects in step-like graphene nanoribbons
作者:Y. P. An, K. D. Wang, Z. Q. Yang, Z. Y. Liu, G. R. Jia, Z. Y. Jiao, T. X. Wang, and G. L. Xu
Organic Electronics 17, 262 (2015)
56、Bio-Inspired Leaf-Mimicking Nanosheet/Nanotube Heterostructure as a Highly Effi cient Oxygen Evolution Catalyst
作者:Y. C.Wang, K. Jiang, H. Zhang, T. Zhou, J.W. Wang, W. Wei, Z. Q. Yang, X. H. Sun , W.-B. Cai*, and G. F. Zheng
Adv. Sci. 2, 1500003 (2015)
57、 Nanoparticle Superlattices as Efficient Bifunctional Electrocatalyst for Water Splitting
作者:J. Li, Y. C. Wang, T. Zhou, H. Zhang, X. H. Sun, J. Tang, L. J. Zhang, A. M. Al-Enizi, Z. Q. Yang, and G. F. Zheng
J. Am. Chem. Soc. 137, 14305
58、Theoretical Comparative Studies on Transport Properties of Pentacene, Pentathienoacene, and 6,13-Dichloropentacene
作者:Zhang, X; Yang, XD ; Geng, H ; Nan, GJ ; Sun, XW ; Xi, JY ; Xu, X
JOURNAL OF COMPUTATIONAL CHEMISTRY，卷: 36 期: 12 页: 891-900，出版年: MAY 5 2015
2014年
1. Construction of a parameter-free doubly hybrid density functional from adiabatic connection
Neil Qiang Su and Xin Xu*
J. Chem. Phys., 140, 18A512
2. Perturbative treatment of anharmonic vibrational effects on bond distances: An extended langevin dynamics method.
Shen, T.; Su, N. Q.; Wu, A. Xu, X.
J. Comput. Chem., 35 (6), 467-478.
3. Fractional Charge Behavior and Band Gap Predictions with the XYG3 Type of Doubly Hybrid Density Functionals
N. Q. Su, W. T. Yang, P. Mori-Sánchez, X. Xu
J. Phys. Chem. A, 118, 9201-9211
4. RRS-PBC: A molecular approach for periodic systems
Igor Ying Zhang, Jun Jiang, Bin Gao, Xin Xu*, and Yi Luo*
Science in China, 57, 1399-1404
5. NO adsorption and transformation on the BaO surfaces from density functional theory calculations
Nai-Xia Lu, Jing-Cong Tao*, Xin Xu*
Theor. Chem. Acc., 133:1565
6. Error Accumulations in Adhesive Energies of Dihydrogen Molecular Chains: Performances of the XYG3 Type of Doubly Hybrid Density Functionals
N. Q. Su, X. Xu,*
J. Phys. Chem. A, DOI:10.1021/jp507711t
7. Prediction of Silicon-Based Layered Structures for Optoelectronic Applications
Luo, Wei; Ma, Yanming; Gong, Xingao;
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136(45), 15992-15997
8. Room-Temperature Ferrimagnet with Frustrated Antiferroelectricity: Promising Candidate Toward Multiple-State Memory
Wang, P. S.; Xiang, H. J
PHYSICAL REVIEW X, 4(1), 011035
9. Polarization enhancement in perovskite superlattices by oxygen octahedral tilts
Lu, X. Z.; Gong, X. G.; Xiang, H. J.
COMPUTATIONAL MATERIALS SCIENCE,91, 310-314
10. Predicting New TiO2 Phases with Low Band Gaps by a Multiobjective
Global Optimization Approach
Chen, Hou-Zun; Zhang, Yue-Yu; Gong, Xingao;
JOURNAL OF PHYSICAL CHEMISTRY C, 118(5), 2333-2337
11. Origin of polar distortion in LiNbO3-type “ferroelectric” metals: Role of A-site instability and short-range interactions
Xiang, H. J
PHYSICAL REVIEW B, 90(9), 094108
12. Designing asymmetric multiferroics with strong magnetoelectric coupling
Lu, X. Z.; Xiang, H. J.
PHYSICAL REVIEW B, 90(10), 104409
13. Most spin-1/2 transition-metal ions do have single ion anisotropy
Liu, Jia; Koo, Hyun-Joo; Xiang, Hongjun;
JOURNAL OF CHEMICAL PHYSICS,141(12),124113
14. Long-range magnetic interaction and frustration in double perovskites Sr2NiIrO6 and Sr2ZnIrO6
Ou, Xuedong; Li, Zhengwei; Fan, Fengren; Wang, Hongbo; Wu, Hua
SCIENTIFIC REPORTS, 5, 8798
15. Impact of spin-orbit coupling on the magnetism of Sr3MIrO6 (M = Ni, Co)
Ou, Xuedong; Wu, Hua
SCIENTIFIC REPORTS,4,4609
16. Coupled charge-spin-orbital state in Fe- or Co-doped Sr2IrO4
Ou, Xuedong; Wu, Hua
PHYSICAL REVIEW B, 89(3), 035138
17. Ferrimagnetism in the double perovskite Ca2FeOsO6: A density functional study
Wang, Hongbo; Zhu, Shasha; Ou, Xuedong; Wu, Hua
PHYSICAL REVIEW B, 90(5), 054406
18. Rare case of magnetic Ag3+ ion: Double perovskite Cs2KAgF6
Jia, Ting; Zhang, Xiaoli; Liu, Ting; Fan, Fengren; Zeng, Zhi; Li, X. G.; Khomskii, D. I.; Wu, Hua
PHYSICAL REVIEW B, 89(24),245117
19. Dimensionality-induced insulator-metal crossover in layered nickelates Lan+1NinO2n+2 (n=2, 3, and infinity)
Liu, Ting ; Wu, Hua; Jia, Ting ; Zhang, Xiaoli; Zeng, Zhi ; Lin, H. Q. ; Li, X. G.
AIP ADVANCES, 4(4), 047132
20. Mechanism and Active Site of Photocatalytic Water Splitting on Titania in Aqueous Surroundings
Zhao, Wei-Na;Liu, Zhi-Pan*
Chemical Science, 2014, 5, 2256
21.Tafel Kinetics of Electrocatalytic Reactions: from Experiment to First Principles
Fang, Ya-Hui; Liu, Zhi-Pan*
ACS Catal., 2014, 4, 4364
22. Design and Observation of Biphase TiO2 Crystal with Perfect Junction
Zhu, Sheng-Cai; Xie, Song-Hai*;Liu, Zhi-Pan*
J. Phys. Chem. Lett., 2014, 5, 3162
23. Constant-Charge Reaction Theory for Potential-Dependent Reaction Kinetics at Solid-Liquid Interface
Fang, Ya-Hui; Wei, Guang-Feng;Liu, Zhi-Pan*
J. Phys. Chem. C ,2014, 118, 3629
24. Stochastic Surface Walking Method for Crystal Structure and Phase Transition Pathway Prediction
Shang, Cheng;Zhang, Xiao-Jie;Liu, Zhi-Pan*
Phys. Chem. Chem. Phys. 2014, 16, 17845
25. Electrocatalytic Oxygen Reduction Kinetics on Fe-center of Nitrogen-doped Graphene
Sun, Jing; Fang, Ya-Hui;Liu, Zhi-Pan*
Phys. Chem. Chem. Phys. 2014, 16, 13733
26. WO3 Nanoflakes for Enhanced Photoelectrochemical Conversion
Li, Wenjie; Da, Peimei; Zhang, Yueyu ; Wang, Yongcheng ; Lin, Xuan; Gong, Xingao ; Zheng, Gengfeng
ACS NANO, 8(11), 11770-11777
27. Influence of Defects and Synthesis Conditions on the Photovoltaic Performance of Perovskite Semiconductor CsSnl(3)
Xu, Peng; Chen, Shiyou; Xiang, Hong-Jun;
CHEMISTRY OF MATERIALS,26(20),6068-6072
28. Valley and band structure engineering of folded MoS2 bilayers
Jiang, Tao; Liu, Hengrui; Huang, Di;
NATURE NANOTECHNOLOGY,9(10),825-829
29. Tuning the band structure and superconductivity in single-layer FeSe by interface engineering
Peng, R.; Xu, H. C.; Tan, S. Y.;
NATURE COMMUNICATIONS, 5, 5044
30. Design of I-2-II-IV-VI4 Semiconductors through Element Substitution: The Thermodynamic Stability Limit and Chemical Trend
Wang, Congcong; Chen, Shiyou; Yang, Ji-Hui;
CHEMISTRY OF MATERIALS,26(11), 3411-3417
31. Comment on "Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach" Reply
Xiang, H. J.; Huang, B.; Kan, E.;
PHYSICAL REVIEW LETTERS,112(19),199802
32. Interface Structure Prediction from First-Principles
Zhao, Xin; Shu, Qiang; Manh Cuong Nguyen;
JOURNAL OF PHYSICAL CHEMISTRY C ,118(18),9524-9530
33. Solar-Driven Photoelectrochemical Probing of Nanodot/Nanowire/Cell Interface
Tang, Jing; Zhang, Yueyu; Kong, Biao;
NANO LETTERS,14(5 ), 2702-2708
34. Measurement of an Enhanced Superconducting Phase and a Pronounced Anisotropy of the Energy Gap of a Strained FeSe Single Layer in FeSe/Nb:SrTiO3/KTaO3 Heterostructures Using Photoemission Spectroscopy
Peng, R.; Shen, X. P.; Xie, X.
PHYSICAL REVIEW LETTERS,112(10), 107001
35. Intrinsic insulating ferromagnetism in manganese oxide thin films
Hou, Y. S.; Xiang, H. J.; Gong, X. G
PHYSICAL REVIEW B, 89(6), 064415
36. First-principles study on the electronic and optical properties of cubic ABX(3) halide perovskites
Lang, Li; Yang, Ji-Hui; Liu, Heng-Rui;
PHYSICS LETTERS A,378(3), 290-293
37. Interfacial effects on the spin density wave in FeSe/SrTiO3 thin films
Cao, Hai-Yuan; Tan, Shiyong; Xiang, Hongjun;
PHYSICAL REVIEW B,89(1),014501
38. What are grain boundary structures in graphene?
Li, Zheng-Lu; Li, Zhi-Ming; Cao, Hai-Yuan;
NANOSCALE, 6(8),4309-4315
39. Self-assembly of 21-arm star-like diblock copolymer in bulk and under cylindrical confinement
Xu, Yuci; Li, Weihua; Qiu, Feng; Lin, Zhiqun
NANOSCALE,6(12), 6844-6852
40. A spectroscopic study on the coordination and solution structures of the interaction systems between biperoxidovanadate complexes and the pyrazolylpyridine-like ligands
Xian-Yong Yu, Lin Deng, Baishu Zheng, Bi-Rong Zeng, Pinggui Yi and Xin Xu
Dalton Transactions, 43(4),1524-1533
41.MR and theoretical study on the coordination interaction between peroxovanadium( V) complexes and 5-amino-1,10-phenanthroline
Xianyong Yu, Lin Deng, Hongwen Tao, Bingfei Jiang, Xiaofang Li
JOURNAL OF COORDINATION CHEMISTRY, 67(2),315-322
42. Spectroscopic analyses on interaction of bovine serum albumin with novel spiro[cyclopropane-pyrrolizin]
Xianyong Yu, Zhixi Liao, Bingfei Jiang, Xiaolian Hu, Xiaofang Li
Spectrochimica Acta A, 137, 2015, 129-136
43.Interaction between pirenoxine and bovine serum albumin in aqueous solution
Zhixi Liao, Xianyong Yu, Qing Yao, Pinggui Yi
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 129,314-319
44. Spectroscopic studies on the interaction of Phacolysin and bovine serum albumin
Xianyong Yu , Zhixi Liao , Qing Yao , Heting Liu , Wenlin Xie
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 127,231-236
45. Study on the interaction between carbonyl-fused N-confused porphyrin and bovine serum albumin by spectroscopic techniques
Xianyong Yu , Zhixi Liao , Bingfei Jiang , Lingyi Zheng , Xiaofang Li
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 卷: 133页: 372-377
46. Formation of Graphene Grain Boundaries on Cu(100) Surface and a Route Towards Their Elimination in Chemical Vapor Deposition Growth
Yuan, Qinghong; Song, Guangyao; Sun, Deyan ; Ding, Feng
SCIENTIFIC REPORTS, 4,6541
2013年
Self-Assembled Water Molecules as a Functional Valve for a High-Pressure Nanocontainer.
HY Chen, DY Sun, XG Gong, and ZF Liu.
Angewandte Chemie-International Edition 52, 1973-1976 (2013).
Classification of Lattice Defects in the Kesterite Cu2ZnSnS4 and Cu2ZnSnSe4 Earth-Abundant Solar Cell Absorbers.
SY Chen, A Walsh, XG Gong, and SH Wei.
Advanced Materials 25, 1522-1539 (2013).
Composition- and Band-Gap-Tunable Synthesis of Wurtzite-Derived Cu2ZnSn(S1-xSex)(4) Nanocrystals: Theoretical and Experimental Insights.
FJ Fan, L Wu, M Gong, GY Liu, YX Wang, SH Yu, SY Chen, LW Wang, and XG Gong.
ACS Nano 7, 1454-1463 (2013).
Simultaneous Etching and Doping of TiO2 Nanowire Arrays for Enhanced Photoelectrochemical Performance.
YC Wang, YY Zhang, J Tang, HY Wu, M Xu, Z Peng, XG Gong, and GF Zheng.
ACS Nano 7, 9375-9383 (2013)
Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach.
HJ Xiang, B Huang, EJ Kan, SH Wei, and XG Gong.
Physical Review Letters 110, 118702 (2013).
Hydrophobic Interaction Drives Surface-Assisted Epitaxial Assembly of Amyloid-Like Peptides.
SG Kang, T Huynh, Z Xia, Y Zhang, HP Fang, GH Wei, and RH Zhou.
Journal of the American Chemical Society 135, 3150-3157(2013).
Sequence Effects on Peptide Assembly Characteristics Observed by Using Scanning Tunneling Microscopy.
XB Mao, YY Guo, Y Luo, L Niu, L Liu, XJ Ma, HB Wang, YL Yang, GH Wei, and C Wang.
Journal of the American Chemical Society 135, 2181-2187 (2013).
Overcoming the Phase Inhomogeneity in Chemically Functionalized Graphene: The Case of Graphene Oxides.
B Huang, HJ Xiang, Q Xu, and SH Wei.
Physical Review Letters 110, 085501(2013).
Chemical Functionalization of Silicene: Spontaneous Structural Transition and Exotic Electronic Properties
B Huang, HJ Xiang, and SH Wei.
Physical Review Letters 111, 145502(2013).
Dependence of silicon oxidation channel on distribution of surface electrons at initial stage of oxide growth on Si(001)
H Han and JG Che
Applied Physics Letters 103,163113 (2013)
The Analysis of a Plane Wave Pseudopotential Density Functional Theory Code on a GPU Machine
WL Jia, ZY Cao, L Wang, JY Fu, XB Chi, WG Gao, and LW Wang
Computer Physics Communications 184,9-18 (2013)
Fast Plane Wave Density Functional Theory Molecular Dynamics Calculations on Multi-GPU Machines.
WL Jia, JY Fu, ZY Cao, L Wang, XB Chi, WG Gao, and LW Wang
Journal of Computational Physics 251, 102-115 (2013).
Efficient Softest Mode Finding in Transition States Calculations.
J Leng, WG Gao, C Shang, and ZP Liu.
Journal of Chemical Physics 138, 094110 (2013).
Prediction of a Multiferroic State with Large Electric Polarization in Tensile-Strained TbMnO3.
YS Hou, JH Yang, XG Gong, and HJ Xiang.
Physical Review B 88, 060406(R) (2013).
Proton-Induced Dysfunction Mechanism of Cathodes in an Aqueous Lithium Ion Battery.
Q Shu, L Chen, YY Xia, XG Gong, and X Gu
Journal of Physical Chemistry C 117, 6929-6232(2013).
Cu2Zn(Sn,Ge)Se4 and Cu2Zn(Sn,Si)Se4 Alloys as Photovoltaic Materials: Structural and Electronic Properties.
Q Shu, JH Yang, SY Chen, B Huang, HJ Xiang, XG Gong, and SH Wei.
Physical Review B 87, 115208 (2013).
Unified Model of Ferroelectricity Induced by Spin Order
HJ Xiang, PS Wang, MH Whangbo, and XG Gong
Physical Review B 88, 054404 (2013).
Magnetic properties and energy-mapping analysis.
HJ Xiang, C Lee, HJ Koo, XG Gong MH and Whangbo.
Dalton Transactions 42, 823-853 (2013).
Self-stopping effects of lithium penetration into silicon nanowires.
L Lang, CD Dong, GH Chen, JH Yang, X Gu, HJ Xiang, RQ Wu and XG Gong.
Nanoscale 5, 12394-12398(2013).
Catalytic Role of Pre-Adsorbed Co in Platinum-Based Catalysts: The Reduction of SO2 by Co on Ptlaum(Co)(N).
GP Gao, SH Wei, X Gu, and XM Duan.
Physical Chemistry Chemical Physics 15, 12846-12851(2013).
Size and temperature dependence of the tensile mechanical properties of zinc blende CdSe nanowires.
B Fu, N Chen, YQ Xie, X Ye, and X Gu.
Physics Letters A 37, 2681-2686(2013).
Proton-Induced Dysfunction Mechanism of Cathodes in an Aqueous Lithium Ion Battery.
Q Shu, L Chen, YY Xia, XG Gong, and X Gu
Journal of Physical Chemistry C 117, 6929-6932(2013).
Catalytic Role of Minority Species and Minority Sites for Electrochemical Hydrogen Evolution on Metals: Surface Charging, Coverage, and Tafel Kinetics.
YH Fang, GF Wei, and ZP Liu.
Journal of Physical Chemistry C 117, 7669-7680 (2013).
Theoretical Modeling of Electrode/Electrolyte Interface from First-Principles Periodic Continuum Solvation Method.
YH Fang, GF Wei, and ZP Liu.
Catalysis Today 202 98-104 (2013).
Efficient Softest Mode Finding in Transition States Calculations.
J Leng, WG Gao, C Shang, and ZP Liu.
Journal of Chemical Physics 138, 094110 (2013).
Dual Reaction Channels for Photocatalytic Oxidation of Phenylmethanol on Anatase.
YF Li, and ZP Liu
Physical Chemistry Chemical Physics 15, 1082-1087 (2013)
Enhanced Emission and Analyte Sensing by Cinchonine Iridium(Iii) Cyclometalated Complexes Bearing Bent Diphosphine Chelators.
SX Luo, L Wei, XH Zhang, MH Lim, KXV Lin, MHV Yeo, WH Zhang, ZP Liu, DJ Young, and TSA Hor
Organometallics 32, 2908-2917 (2013).
Stochastic Surface Walking Method for Structure Prediction and Pathway Searching.
C Shang, and ZP Liu.
Journal of Chemical Theory and Computation 9, 1838-1845(2013).
First Principles Tafel Kinetics for Resolving Key Parameters in Optimizing Oxygen Electrocatalytic Reduction Catalyst.
GF Wei, YH Fang, and ZP Liu.
Journal of Physical Chemistry C 116, no. 23 (2012): 12696-12705.
From Atoms to Fullerene: Stochastic Surface Walking Solution for Automated Structure Prediction of Complex Material.
XJ Zhang, C Shang, and ZP Liu.
Journal of Chemical Theory and Computation 9, 3252-3260(2013).
Double-Ended Surface Walking Method for Pathway Building and Transition State Location of Complex Reactions
XJ Zhang, C Shang, and ZP Liu.
Journal of Chemical Theory and Computation 9,5745-5753(2013).
New Strategy of Nanolithography via Controlled Block Copolymer Self-Assembly.
N Xie, WH Li, F Qiu, and AC Shi
Soft Matter 9, 536-542 (2013).
Binary mixed homopolymer brushes grafted on nanorod particles: A self-consistent field theory study.
X Ma, YZ Yang, L Zhu, B Zhao, P Tang and F Qiu.
Journal of Chemical Physics 139, 214902 (2013).
Membrane Binding and Insertion of a Phlip Peptide Studied by All-Atom Molecular Dynamics Simulations.
YH Deng, ZY Qian, Y Luo, Y Zhang, YG Mu, and GH Wei.
International Journal of Molecular Sciences 14,14532-14549 (2013).
Adsorption and Orientation of Human Islet Amyloid Polypeptide (Hiapp) Monomer at Anionic Lipid Bilayers: Implications for Membrane-Mediated Aggregation.
Y Jia, ZY Qian, Y Zhang, and GH Wei
International Journal of Molecular Sciences 14, 6241-6258 (2013).
Structural insight into the polymorphism of nnqntf protofibril: importance of interfacial water, polar and aromatic residues.
Y Lu, WH Xi, GH Wei
Journal of Theoretical & Computational Chemistry 12, 1341012(2013).
Molecular Insights into the Reversible Formation of Tau Protein Fibrils.
Y Luo, P Dinkel, X Yu, M Margittai, J Zheng, R Nussinov, GH Wei, and BY Ma.
Chemical Communications 49, 3582-3584 (2013).
A beta(16-22) Peptides Can Assemble into Ordered beta-Barrels and Bilayer beta-Sheets, while Substitution of Phenylalanine 19 by Tryptophan Increases the Population of Disordered Aggregates.
LG Xie, Y Luo, GH Wei.
Journal of Physical Chemistry B 117, 10149-10160(2013).
Pressure-Induced Spin-State and Insulator-Metal Transitions in Sr3Fe2O5 from First Principles.
T Jia, H Wu, X Zhang, T Liu, Z Zeng, and HQ Lin
Euro Physics Letters 102, no. 6 (2013): 67004.
Charge-Spin-Orbital States in the Tri-Layered Nickelate La4Ni3O8: An Ab Initio Study.
H Wu.
New Journal of Physics 15,023038(2013).
Two-Dimensional Hexagonal Transition-Metal Oxide for Spintronics.
EJ Kan, M Li, SL Hu, CY Xiao, HJ Xiang, and KM Deng.
Journal of Physical Chemistry Letters 4, 1120-1125(2013).
D(0) Magnetism in Semiconductors through Confining Delocalized Atomic Orbitals.
EJ Kan, F Wu, HP Wu, CY Xiao, HJ Xiang, and KM Deng.
Applied Physics Letters 102, 022422-022424(2013).
Origin of the Superior Conductivity of Perovskite Ba(Sr)SnO3.
HR Liu, JH Yang, HJ Xiang, XG Gong, and SH Wei.
Applied Physics Letters 102,112109-112113 (2013).
Prediction of (Tio2)(X)(Cu2o)(Y) Alloys for Efficient Photoelectrochemical Water Splitting.
HR Liu, JH Yang, YY Zhang, SY Chen, A Walsh, HJ Xiang, XG Gong, and SH Wei.
Physical Chemistry Chemical Physics 15, 1778-1781(2013).
Stability and Electronic Structure of Cu2ZnSnS4 Surfaces: First-Principles Study.
P Xu, SY Chen, B Huang, HJ Xiang, XG Gong, and SH Wei
Physical Review B 88, 045427(2013).
Density Functional Theory Study on the Adsorption and Decomposition of the Formic Acid Catalyzed by Highly Active Mushroom-Like Au@Pd@Pt Tri-Metallic Nanoparticles.
S Duan, YF Ji, PP Fang, YX Chen, X Xu, Y Luo, and ZQ Tian.
Physical Chemistry Chemical Physics 15, 4625-4633(2013).
Thermal Effects on Electronic Properties of Co/Pt(111) in Water.
S Duan, X Xu, Y Luo, K Hermansson, and ZQ Tian
Physical Chemistry Chemical Physics 15, 13619-13627(2013).
Nonfitting Protein-Ligand Interaction Scoring Function Based on First-Principles Theoretical Chemistry Methods: Development and Application on Kinase Inhibitors.
L Rao, IY Zhang, WP Guo, L Feng, E Meggers, and X Xu.
Journal of Computational Chemistry 34, 1636-1646(2013).
Understanding the Electronic Energy Transfer Pathways in the Trimeric and Hexameric Aggregation State of Cyanobacteria Phycocyanin within the Framework of Forster Theory.
YL Ren, B Chi, O Melhem, K Wei, LL Feng, YJ Li, XY Han, D Li, Y Zhang, J Wan, X Xu, and MH Yang
Journal of Computational Chemistry 34, 1005-1012(2013).
Analytic Derivatives for the XYG3 Type of Doubly Hybrid Density Functionals: Theory, Implementation, and Assessment.
NQ Su, IY Zhang, and X Xu.
Journal of Computational Chemistry 34, 1759-1774(2013).
A Comparison of Geometric Parameters from PBE-based Doubly Hybrid Density Functionals PBE0-DH, PBE0-2, and xDH-PBE0.
NQ Su, C Adamo, and X Xu.
Journal of Chemical Physics 139, 174106(2013).
Accurate Prediction of Nuclear Magnetic Resonance Shielding Constants: Towards the Accuracy of CCSD(T) Complete Basis Set Limit.
M Sun, IY Zhang, AA Wu, and X Xu
Journal of Chemical Physics 138, 124113 (2013).
Oxidation Mechanism of Si(111)-7 X 7 by Water: A Theoretical Study.
XL Wang, S Duan, and X Xu.
Journal of Physical Chemistry C 117, 15763-15772(2013).
Reaching a Uniform Accuracy for Complex Molecular Systems: Long-Range-Corrected XYG3 Doubly Hybrid Density Functional.
IY Zhang, and X Xu.
Journal of Physical Chemistry Letters 4, 1669-1675(2013).
Exotic Spin-Orbital Mott Insulating States in Bairo3.
WW Ju, GQ Liu, and ZQ Yang.
Physical Review B 87, 075112(2013).
D(0) Magnetism and Large Magnetoelectric Effect in BC4N Nanoribbons.
ZM Liu, YF Pan, ZY Li, and ZQ Yang.
Journal of Applied Physics 113, 133705(2013).
Abundant topological states in silicene with transition metal adatoms.
JY Zhang,B Zhao and ZQ Yang.
Physical Review B 88, 165422(2013).
Strain-induced orbital polarization and multiple phase transitions in Ba2MnWO6 from first principles.
WW Ju, B Zhao, ZQ Yang
Journal of Chemical Physics 139, 204707(2013).
