1、Hybrid crystalline sp(2)-sp(3) carbon as a high-efficiency solar cell absorber

Zhang, YY ; Chen, SY; Xiang, HJ; Gong, XG

CARBON，109, 246-252（2016）

     2、Orbital-frustration-induced ordering in semiconductor alloys

Liu, K; Yin, WJ ; Chen, SY  ; Gong, XG; Wei, SH; Xiang, HJ

PHYSICAL REVIEW B，93（20）（2016）

     3、Self-passivation rule and structure of CdTe Sigma 3 (112) grain boundaries

Liu, CY; Zhang, YY; Hou, YS; Chen, SY; Xiang, HJ; Gong, XG

PHYSICAL REVIEW B，93（20）（2016）

4、Unveiling the origin of the basal-plane antiferromagnetism in the spin-orbit Mott insulator Ba2IrO4: a density functional and model Hamiltonian study

Hou, YS; Xiang, HJ; Gong, XG

NEW JOURNAL OF PHYSICS，18（2016）

5、Two-Dimensional SiS Layers with Promising Electronic and Optoelectronic Properties: Theoretical Prediction

Yang, JH; Zhang, YY; Yin, WJ; Gong, XG; Yakobson, BI; Wei, SH

NANO LETTERS，16（2）1110-1117（2016）

6、Incorporation of well-dispersed sub-5-nm graphitic pencil nanodots into ordered mesoporous frameworks

Kong, B; Tang, J; Zhang, YY; Jiang, T; Gong, XG; Peng, CX; Wei, J; Yang, JP; Wang, YC; Wang, XB; Zheng, GF; Selomulya, C; Zhao, DY

NATURE CHEMISTRY，8（2）171-178（2016）

7、Microscopic mechanism of spin-order induced improper ferroelectric polarization

Wang, PS; Lu, XZ; Gong, XG; Xiang, HJ

COMPUTATIONAL MATERIALS SCIENCE，112，448-458（2016）

8、Orbital Delocalization and Enhancement of Magnetic Interactions in Perovskite Oxyhydrides

Liu, K; Hou, YS; Gong, XG; Xiang, HJ

SCIENTIFIC REPORTS，6（2016）

9、Giant biquadratic interaction-induced magnetic anisotropy in the iron-based superconductor A(x)Fe(2-y)Se(2)

Zhu, HF; Cao, HY; Xie, Y; Hou, YS; Chen, SY; Xiang, HJ; Gong, XG PHYSICAL REVIEW B, 93（2）,（2016）

10、Two-Dimensional Phosphorus Oxides as Energy and Information Materials

Luo, W; Xiang, HJ

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 55(30), 8575-8580 (2016)

11、Anisotropic symmetric exchange as a new mechanism for multiferroicity

Feng, JS; Xiang, HJ

PHYSICAL REVIEW B, 93(17), (2016)

12、Spin orientations of the spin-half Ir4+ ions in Sr3NiIrO6, Sr2IrO4, and Na2IrO3: Density functional, perturbation theory, and Madelung potential analyses

Gordon, EE; Xiang, HJ; Kohler, J; Whangbo, MH

JOURNAL OF CHEMICAL PHYSICS, 144(11), (2016)

13、Structure and Composition of the 200K-Superconducting Phase of H2S at Ultrahigh Pressure: The Perovskite (SH-)(H3S+)

Gordon, EE; Xu, K; Xiang, HJ; Bussmann-Holder, A; Kremer, RK; Simon, A; Kohler, J; Whangbo, MH

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION,55(11), 3682-3684

14、Mechanism and microstructures in Ga2O3 pseudomartensitic solid phase transition

Zhu, SC; Guan, SH; Liu, ZP

PHYSICAL CHEMISTRY CHEMICAL PHYSICS,18(27), 18563-18574 (2016)

15、Subnano Pt Particles from a First-Principles Stochastic Surface Walking Global Search

Wei, GF; Liu, ZP

JOURNAL OF CHEMICAL THEORY AND COMPUTATION,12(9), 4698-4706 (2016)

16、A Robust Sulfonate-Based Metal-Organic Framework with Permanent Porosity for Efficient CO2 Capture and Conversion

Zhang, GY; Wei, GF; Liu, ZP; Oliver, SRJ; Fei, HH

CHEMISTRY OF MATERIALS, 28(17), 6276-6281 (2016)

17、Reaction Network of Layer-to-Tunnel Transition of MnO2

    Li, YF; Zhu, SC ; Liu, ZP

    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,138(16), 5371-5379 (2016)

18、Anisotropic kinetics of solid phase transition from first principles: alpha-omega phase transformation of Zr

    Guan, SH; Liu, ZP

    PHYSICAL CHEMISTRY CHEMICAL PHYSICS,18 (6), 4527-4534 (2016)

19、Structure and water oxidation activity of 3d metal oxides

    Li, YF; Liu, ZP

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 6 (1), 47-64 (2016)

20、Photo-spin-voltaic effect

Ellsworth, D; Lu, L; Lan, J; Chang, HC; Li, P; Wang, Z; Hu, J ; Johnson, B; Bian, YQ; Xiao, J; Wu, RQ; Wu, MZ

NATURE PHYSICS,12(9), 861-866 (2016)

21、Spin Orbit Coupling Controlled Spin Pumping and Spin Hall Magnetoresistance Effects

    Ma, L; Zhou, HA; Wang, L; Fan, XL; Fan, WJ; Xue, DS; Xia, K; Wang, Z; Wu, RQ; Guo, GY ; Sun, L; Wang, X; Cheng, XM; Zhou, SM    ADVANCED ELECTRONIC MATERIALS，2(10), 2016

22、Origin and Reduction of 1/f Magnetic Flux Noise in Superconducting Devices

Kumar, P; Sendelbach, S; Beck, MA; Freeland, JW; Wang, Z; Wang, H; Yu, CC; Wu, RQ; Pappas, DP; McDermott, R

PHYSICAL REVIEW APPLIED, 6(4), 2016

24、Conformational Ensemble of hIAPP Dimer: Insight into the Molecular Mechanism by which a Green Tea Extract inhibits hIAPP Aggregation

Yuxiang Mo, Jiangtao Lei, Yunxiang Sun, Qingwen Zhang and Guanghong Wei

    Scientific Reports, 6: 33076 (2016)

25、Single Molecule Visualization of Dynamic Transitions of Pore-Forming Peptides Among Multiple Transmembrane Positions

    Ying Li, Zhenyu Qian, Li Ma, Shuxin Hu, Daguan Nong, Chunhua Xu, Fangfu Ye, Ying Lu, Guanghong Wei, and Ming Li

Nature Communications, 7: 12906 (2016)

26、Expanding the Nanoarchitectural Diversity Through Aromatic Di- and Tri-Peptide Coassembly: Nanostructures and Molecular Mechanisms

Cong Guo, Zohar A. Arnon, Ruxi Qi, Qingwen Zhang, Lihi Adler-Abramovich, Ehud Gazit, and Guanghong Wei

ACS Nano, 10(9): 8316-24 (2016)

27、Conformational dynamics of cancer-associated MyD88-TIR domain mutant L252P (L265P) allosterically tilts the landscape toward homo-dimerization

Zhan, CD; Qi, RX; Wei, GH; Guven-Maiorov, E; Nussinov, R; Ma, BY

PROTEIN ENGINEERING DESIGN & SELECTION, 29(9), 347-354 (2016)

28、Interaction Dynamics in Inhibiting the Aggregation of Aβ Peptides by SWCNTs: A Combined Experimental and Coarse-Grained Molecular Dynamic Simulation Study

Dongdong Lin, Ruxi Qi, Shujie Li, Ruoyu He, Pei Li, Guanghong Wei, and Xinju Yang

   ACS Chemical Neuroscience, 7(9): 1232-40 (2016)

29、Protein Ensembles: How Does Nature Harness Thermodynamic Fluctuations for Life? The Diverse Functional Roles of Conformational Ensembles in the Cell

Guanghong Wei, Wenhui Xi, Ruth Nussinov, and Buyong Ma

       Chemical Reviews, 116(11): 6516-6551 (2016)

30、The Inhibitory Mechanism of a Fullerene Derivative against Amyloid-β peptide aggregation: an Atomistic Simulation Study

Yunxiang Sun, Zhenyu Qian and Guanghong Wei

Physical Chemistry Chemical Physics, 18(18): 12582-91 (2016)

31、Synergistic Inhibitory Effect of Peptide–Organic Coassemblies on Amyloid Aggregation

Lin Niu, Lei Liu, Wenhui Xi, Qiusen Han, Qiang Li, Yue Yu, Qunxing Huang, Fuyang Qu, Meng Xu, Yibao Li, Huiwen Du, Rong Yang, Jacob Cramer, Kurt V. Gothelf, Mingdong Dong, Flemming Besenbacher, Qingdao Zeng, Chen Wang, Guanghong Wei, and Yanlian Yang

ACS Nano, 10(4): 4143-53 (2016)

32、Self-aggregation and coaggregation of p53 core fragment with its aggregation Gatekeeper variant

Jiangtao Lei, Ruxi Qi, Guanghong Wei, Ruth Nussinov and Buyong Ma

    Physical Chemistry Chemical Physics, 18(11): 8098-107 (2016)

33、Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9

William M. Hewitt, George T. Lountos, Katherine Zlotkowski, Samuel D. Dahlhauser, Lindsey B. Saunders, Danielle Needle, Joseph E. Tropea, Chendi Zhan, Guanghong Wei, Buyong Ma, Ruth Nussinov, David S. Waugh, John S. Schneekloth, Jr

   Angewandte Chemie International Edition (Communication) , 55(19): 5703-7 (2016)

34、Binding Orientations and Lipid Interactions of Human Amylin at Zwitterionic and Anionic Lipid Bilayers

Qian, ZY; Jia, Y; Wei, GH

JOURNAL OF DIABETES RESEARCH, 1749196 (2016)

35、Amyloid-β peptide aggregation and the influence of carbon nanoparticles

Wen-Hui Xi ；Guang-Hong Wei

    Chinese Physics B, 25(1): 018704 (2016)

36、Quantum anomalous Hall effect in stable dumbbell stanene

    Zhang, HS; Zhang, JY; Zhao, B; Zhou, T; Yang, ZQ

    APPLIED PHYSICS LETTERS, 108(8), 2016

37、Unexpected low thermal conductivity and large power factor in Dirac semimetal Cd3As2

    Zhang, C; Zhou, T; Liang, SH; Cao, JZ; Yuan, X; Liu, YW; Shen, Y; Wang, QS; Zhao, J; Yang, ZQ; Xiu, FX

    CHINESE PHYSICS B, 25(1), 2016

38、Structure and Magnetism of Mn, Fe, or Co Adatoms on Monolayer and Bilayer Black Phosphorus

H. Wang, S. Zhu, F. Fan, Z. Li, and H. Wu

Journal of Magnetism and Magnetic Materials 401, 706 (2016).

39、Spin-state transition induced half metallicity in a cobaltate from first principles

X. Ou, F. Fan, Z. Li, H. Wang and H. Wu

Appl. Phys. Lett. 108, 092402 (2016)

40、Orbital physics in transition-metal oxides from first-principles

Wu H

Computational Materials Science, 2016, 112: 459-466

41、Doping enhanced ferromagnetism and induced half-metallicity in CrI3 monolayer

 Wang H, Fan F, Zhu S, Z. Li, and H. Wu EPL (Europhysics Letters), 2016, 114(4): 47001.

42、Unusual high-spin Fe5+-Ni3+ state and strong ferromagnetism in the mixed perovskite SrFe0.5Ni0.5O3

  Fengren Fan, Zhengwei Li, Zhen Zhao, Ke Yang, and Hua Wu

  Phys. Rev. B 94, 214401 (2016)

43、Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules

Brémond, É.; Savarese, M.; Su, N. Q.; Pérez-Jiménez, Á. J.; Xu, X.; Sancho-García, J. C.; Adamo, C.

Journal of Chemical Theory and Computation 2016, 12, 459-465.

44、DOX: A new computational protocol for accurate prediction of the protein–ligand binding structures

Rao, L.; Chi, B.; Ren, Y.; Li, Y.; Xu, X.; Wan, J.

Journal of Computational Chemistry 2016, 37, 336-344

45、Theoretical Investigation on the Role of the Central Carbon Atom and Close Protein Environment on the Nitrogen Reduction in Mo Nitrogenase

Rao, L.; Xu, X.; Adamo, C.

ACS Catalysis 2016, 6, 1567-1577

46、Quantum Reaction Dynamics Based on a New Generation Density Functional and Neural Network Potential Energy Surfaces

Su, N. Q.; Chen, J.; Xu, X.; Zhang, D. H.

Acta Physico-Chimica Sinica 2016, 32, 119-130

47、Second-Order Perturbation Theory for Fractional Occupation Systems: Applications to Ionization Potential and Electron Affinity Calculations

Su, N. Q.; Xu, X.

Journal of Chemical Theory and Computation 2016, 12, 2285-2297

48、A comparative study of the xDH-PBE0 and DSD-PBEPBE-D3BJ doubly hybrid density functionals

Su, N. Q.; Xu, X.

Molecular Physics 2016, 114, 1207-1217

49、Understanding the anion-[small pi] interactions with tetraoxacalix[2] arene [2]triazine

Xi, J.; Xu, X.

Physical Chemistry Chemical Physics 2016, 18, 6913-6924

50、Improving B3LYP heats of formation with three‐dimensional molecular descriptors

Zhou, Y.; Wu, J.; Xu, X.

   Journal of Computational Chemistry 2016, 37, 1175-1190

51、How well can B3LYP heats of formation be improved by dispersion correction models?

Zhou, Y.; Wu, J.; Xu, X.

Theoretical Chemistry Accounts 2016, 135, 44

52、Iterative minimization algorithm for efficient calculations of transition states

Gao, WG; Leng, J; Zhou, X

JOURNAL OF COMPUTATIONAL PHYSICS, 309, 69-87 (2016)

53、Anomalous band inversion protected by symmetry in a topological insulator of the Kane-Mele model

   Yu, JX; Che, JG

   PHYSICAL REVIEW B,93( 3), 2016

54、A phase diagram for band inversion of topological materials as a function of interactions between two involved bands

Yu, JX; Che, JG

EPL,113(1), 2016

55、Density Functional Study for Homodendrimers and Amphiphilic Dendrimers

Chen, CY; Tang, P; Qiu, F; Shi, AC

JOURNAL OF PHYSICAL CHEMISTRY B, 120(24), 5553-5563 (2016)

56、Hierarchical Superstructures Assembled by Binary Hairy Nanoparticles

Chen, CY; Zhang, TC; Zhu, L; Zhao, B; Tang, P; Qiu, F

ACS MACRO LETTERS, 5(6), 718-723 (2016)

57、Beyond energies: geometry predictions with the XYG3 type of doubly hybrid density functionals

Su, N. Q.; Xu, X

Chemical Communications 2016, 52, 13840-13860

58、Thermal conductivity of disordered two-dimensional binary alloys

Y. Zhou, Z.X. Guo, H.Y. Cao, S.Y. Chen, H.J. Xiang, X.G. Gong,

NANOSCALE 8, 17815(2016) DOI: 10.1039/c6nr04651g