论文清单

1、 M. T. Zhao, Weihua Li*,

 Laves phases formed in the binary blend of AB4 miktoarm star copolymer and A-homopolymer,

Macromolecules 2019, 52， 1832-1842.

2、W. F. Zhao, Weihua Li*, 

Hybrid patterns from directed self-assembly of diblock copolymers by chemical patterns,

Phys. Chem. Chem. Phys. 2019, 21, 18525-18532.

3、W. F. Zhao, C. Duan, Weihua Li*, 

Hybrid line-dot nanopatterns from directed self-assembly of diblock copolymers by trenches,

Phys. Chem. Chem. Phys. 2019, 21, 10011-10021.

4、Y. M. Xia, Weihua Li*,

Defect-free hexagonal patterns formed by AB diblock copolymers under triangular confinement

Polymer 2019, 166, 21-26.

5、 Zenghui Lao, Yujie Chen, Yiming Tang and Guanghong Wei*. 

Molecular Dynamics Simulations Reveal the Inhibitory Mechanism of Dopamine against hIAPP Aggregation and its Destabilization effect on hIAPP Protofibrils, 

ACS Chemical Neuroscience, 10(9): 3911-4182 (2019). (ACS Chemical Neuroscience 2019年第9期 封面文章).

6、Yibo Jin, Yunxiang Sun, Yujie Chen, Jiangtao Lei, Guanghong Wei*. 

Molecular dynamics simulations reveal the mechanism of graphene oxide nanosheet towards the inhibition of Aβ1-42 peptide aggregation.

Physical Chemistry Chemical Physics, 21(21): 10981-10991 (2019) (2019 PCCP 热点文章).

7、Xuhua Li, Jiangtao Lei, Ruxi Qi, Luogang Xie, and Guanghong Wei*. Mechanistic insight into E22Q-mutation-induced antiparallel-to-parallel β-sheet transition of Aβ16-22 fibril: An all-atom simulation study.

Physical Chemistry Chemical Physics, 2019, 21(28), 15686-15694. 

8、Cuiqin Bai, Dongdong Lin, Yuxiang Mo, Jiangtao Lei, Yunxiang Sun, Luogang Xie, Xinju Yang, and Guanghong Wei*. 

Influences of fullerenol on hIAPP aggregation: amyloid inhibition and mechanistic aspects. 

Physical Chemistry Chemical Physics, 21(7): 4022-4031 (2019). 

9、Jiangtao Lei, Ruxi Qi, Yegen Tang, Wenning Wang, Guanghong Wei*, Ruth Nussinov, and Buyong Ma*. 

Conformational stability and dynamics of the cancer-associated isoform Δ133p53β are modulated by p53 peptides and p53-specific DNA.

 FASEB Journal, 33(3): 4225-4235 (2019). 

10、Vasantha Basavalingappa, Tom Guterman, Yiming Tang, Sivan Nir, Jiangtao Lei, Priyadarshi Chakraborty, Lee Schnaider, Meital Reches, Guanghong Wei*，Ehud Gazit*. 

Expanding the Functional Scope of the Fmoc-diphenylalanine Hydrogelator by Introducing a Rigidifying and Chemically Active Urea Backbone Modification. Advanced Science, 6: 201900218 (2019).

11、Santu Bera, Sudipta Mondal, Yiming Tang, Guy Jacoby, Elad Arad, Tom Guterman, Raz Jelinek, Roy Beck, Guanghong Wei, and Ehud Gazit*. 

Deciphering the Rules for Amino Acid Co-Assembly Based on Interlayer Distances.  ACS Nano, 13(2): 1703-1712 (2019).

12、Vasantha Basavalingappa, Santu Bera, Bin Xue, Ido Azuri, Yiming Tang, Kai Tao, Linda JW Shimon, Michael R Sawaya, Sofiya Kolusheva, David S Eisenberg, Leeor Kronik, Yi Cao, Guanghong Wei, Ehud Gazit*

Mechanically rigid supramolecular assemblies formed from an Fmoc-guanine conjugated peptide nucleic acid. 

Nature communications, 10: 5256 (2019).

13、Qin Qiao*, Guanghong Wei, Demin Yao, Zhijian Song, 

Formation of α-helical and β-sheet structures in membrane-bound human IAPP monomer and the resulting membrane deformation. 

Physical Chemistry Chemical Physics, 21 (36): 20239-20251 (2019).

14、Yang, JH ; Gong, XG

Stacking induced indirect-to-direct bandgap transition in layered group-IV monochalcogenides for ideal optoelectronics

JOURNAL OF MATERIALS CHEMISTRY C，卷: 7  期: 38  页: 11858-11867，OCT 14 2019

15、Li, XY ; Sun, DY ; Gong, XG 

Glass transition in disordered clusters

PHYSICS LETTERS A，卷: 383  期: 22  页: 2604-2609，AUG 8 2019

16、Pande, S; Gong, XG; Wang, LS ; Zeng, XC

Au-60(-): The Smallest Gold Cluster with the High-Symmetry Icosahedral Core Au-13

JOURNAL OF PHYSICAL CHEMISTRY LETTERS，卷: 10  期: 8  页: 1820-1827，APR 18 2019

17、Zheng, YF ; Yang, JH; Gong, XG，

Cu-Zn disorder in stoichiometric and non-stoichiometric Cu2ZnSnS4/Cu2ZnSnSe4

AIP ADVANCES，卷: 9  期: 3，出版年: MAR 2019

18、Li, JQ ; Yuan, ZK; Chen, SY ; Gong, XG; Wei, SH 

Effective and Noneffective Recombination Center Defects in Cu2ZnSnS4: Significant Difference in Carrier Capture Cross Sections

CHEMISTRY OF MATERIALS，卷: 31  期: 3  页: 826-833，FEB 12 2019

19、Zheng, YF; Chen, SY ; Yang, JH; Gong, XG

Polaron-enhanced giant strain effect on defect formation: The case of oxygen vacancies in rutile TiO2

PHYSICAL REVIEW B，卷: 99  期: 1，JAN 25 2019

20、Yarong Wang, Zhangjun Wang, Chao Jin*, Cong Li, Xiaowei Li, Yefei Li*, Ruizhi Yang, Meilin Liu* 

“Enhanced overall water electrolysis on a bifunctional perovskite oxide through interfacial engineering”,

Electrochimica Acta, 2019, 318, 120-129.

21、Yefei Li* 

“First-Principles Prediction of the ZnO Morphology in the Perovskite Solar Cell”

 J. Phys. Chem. C,  2019, 123, 14164. (invited paper for Special issue: Young Scientist)

22、Li-Fen Li, Ye-Fei Li*, Zhi-Pan Liu*

 “CO2 Photoreduction via Quantum Tunneling: Thin-TiO2-Coated GaP with Coherent Interface to Achieve Electron Tunneling”, 

ACS Catal., 2019, 9, 5668.

23、Yefei Li* 

“First‐Principles Simulations for Morphology and Structural Evolutions of Catalysts in Oxygen Evolution Reaction”

ChemSusChem,  2019, 12, 1846. (invited paper for Special Issue: Water Splitting: From Theory to Practice)

24、Jie Yin, Binbin Wei, Yuxuan Li, Yefei Li*, Pinxian Xi* 

“Construction of surface lattice oxygen in metallic N−CuCoS1.97 porous nanowire for wearable Zn−air battery”, 

J. Energy Chem., 2019, 34, 1.

25、Cheng Shang, Si-Da Huang and Zhi-Pan Liu, 

Massively parallelization strategy for material simulation using high-dimensional neural network potential,

J. Comput. Chem., 2019, 40, 1091-1096

26、S. Ma, C. Shang and Z. P. Liu, 

Heterogeneous catalysis from structure to activity via SSW-NN method, 

J. Chem. Phys., 2019, 151, 050901

27、Sicong Ma, Si-Da Huang and Zhi-Pan Liu, 

Dynamic coordination of cations and catalytic selectivity on zinc–chromium oxide alloys during syngas conversion,

Nature Catalysis, 2019, 2, 671-677

28、Fan-Chen Kong, Ye-Fei Li, Cheng Shang and Zhi-Pan Liu,

Stability and Phase Transition of Cobalt Oxide Phases by Machine Learning Global Potential Energy Surface

J. Phys. Chem. C, 2019, 123, 17539-17547

29、Si-Da Huang, Cheng Shang, Pei-Lin Kang, Xiao-Jie Zhang and Zhi-Pan Liu, LASP: Fast global potential energy surface exploration, 

WIREs Comput Mol Sci, 2019,9, e1415

30、S. D. Huang, C. Shang and Z. P. Liu, 

Ultrasmall Au clusters supported on pristine and defected CeO2: Structure and stability,

J. Chem. Phys., 2019, 151, 174702

31、Y. H. Fang, S. C. Ma and Z. P. Liu,

3-D Tunnel TiO2 Crystal Phase as a Fast Charging Lithium Battery Anode from Stochastic Surface Walking-Based Material Screening

J. Phys. Chem. C, 2019, 123, 19347-19353

32、Kai Liu, Wei Luo, Junyi Ji, Paolo Barone, Silvia Picozzi*, Hongjun Xiang*

“Band splitting with vanishing spin polarizations in noncentrosymmetric crystals”

Nature Communications 10, 5144 (2019).

33、Jihui Yang and Hongjun Xiang*

“Van der Waals engineering of magnetism”

Nature Materials 18, 1273 (2019).

34、Jian Xu, Changsong Xu, Jian-Bo Liu, Laurent Bellaiche, Hongjun Xiang, Bai-Xin Liu, and Bing Huang

“Prediction of room-temperature half-metallicity in layered halide double perovskites”

npj Computational Materials 5, 114 (2019).

35、H. J. Gu, J.-H. Yang, S. Y. Chen, H. J. Xiang, and X. G. Gong

“Interfacial engineering to improve Cu2ZnSnX4 (X = S, Se) solar cell efficiency”

APL Materials 7, 091104 (2019).

36、M.-H. Whangbo*, Hongjun Xiang, H.-J. Koo, Elijah E. Gordon, Jerry L. Whitten

“Electronic and Structural Factors Controlling the Spin Orientations of Magnetic Ions”

Inorg. Chem. 58, 11854 (2019).

37、Shuai Dong*, Hongjun Xiang*, and Elbio Dagotto

“Magnetoelectricity in multiferroics: a theoretical perspective”

National Science Review 6, 629, (2019).

38、Hao Bo Li, Feng Lou, Yujia Wang, Yang Zhang, Qinghua Zhang, Dong Wu, Zhuolu Li, Meng Wang, Tongtong Huang, Yingjie Lyu, Jingwen Guo, Tianzhe Chen, Yang Wu, Elke Arenholz, Nianpeng Lu, Nanlin Wang, Qing He, Lin Gu, Jing Zhu, Ce‐Wen Nan, Xiaoyan Zhong*, Hongjun Xiang*, and Pu Yu*

“Electric Field–Controlled Multistep Proton Evolution in HxSrCoO2.5 with Formation of H–H Dimer”

Advanced Science 1901432 (2019).

39、Juan Manuel Bermúdez-García, Alberto García-Fernández, Adrián Andrada-Chacón, Javier Sánchez-Benítez, Wei Ren, Shunbo Hu, Teng Gu, Hongjun Xiang, Malgorzata Biczysko, Socorro Castro-García, Manuel Sánchez-Andújar, Alessandro Stroppa, and  María Antonia Señarís-Rodríguez

“Pressure-induced reversible framework rearrangement and increased polarization in the polar [NH4][Cd(HCOO)3] hybrid perovskite”

Inorganic Chemistry Frontiers 6, 2379 (2019).

40、Zhijun Jiang, Charles Paillard, David Vanderbilt, Hongjun Xiang*, and L. Bellaiche*

“Designing multifunctionality via assembling dissimilar materials: Epitaxial AlN/ScN superlattices”

Phys. Rev. Lett. 123, 096801 (2019).

41、Chengxi Huang, Junsheng Feng, Jian Zhou, Hongjun Xiang*, Kaiming Deng, Erjun Kan*

“Ultra-High-Temperature Ferromagnetism in Intrinsic Tetrahedral Semiconductors”

J. Am. Chem. Soc. 141, 12413 (2019).

42、Jinlian Lu, Gong Chen, Wei Luo, Jorge Íñiguez*, Laurent Bellaiche*, and Hongjun Xiang*

“Ferroelectricity with Asymmetric Hysteresis in Metallic LiOsO3 Ultrathin Films”

Phys. Rev. Lett. 122, 227601 (2019).

43、Lan Chen, Changsong Xu, Hao Tian, Hongjun Xiang, Jorge Íñiguez, Yurong Yang, and L. Bellaiche

“Electric-Field Control of Magnetization, Jahn-Teller Distortion, and Orbital Ordering in Ferroelectric Ferromagnets”

Phys. Rev. Lett. 122, 247701 (2019).

44、Feng Lou, Wei Luo, Junsheng Feng, and Hongjun Xiang*

“Genetic algorithm prediction of pressure-induced multiferroicity in the perovskite PbCoO3”

Phys. Rev. B 99, 205104 (2019).

45、Yun Xie, Junsheng Feng, Hongjun Xiang, and Xingao Gong

“Interplay of Strain and Magnetism in FeSe Monolayers”

Chin. Phys. Lett. 36, 056801 (2019).

46、J. Y. Ni, P. S. Wang, J. L. Lu, and H. J. Xiang*

“Realizing Magnetoelectric Coupling with Hydrogen Intercalation”

Phys. Rev. Lett. 122, 117601 (2019).

47、I.Y. Zhang, X. Xu. 

Simultaneous attenuation of both self-interaction error and nondynamic correlation error in density functional theory: A spin-pair distinctive adiabatic-connection approximation [J]. Journal of Physical Chemistry Letters, 2019, 10 (10): 2617-2623.

48、N.Q. Su, X. Xu. 

Insights into direct methods for predictions of ionization potential and electron affinity in density functional theory [J]. Journal of Physical Chemistry Letters, 2019, 10 (11): 2692-2699.

49、 I.Y. Zhang, J. M. Wu, X. Xu. 

Accurate heats of formation of polycyclic saturated hydrocarbons predicted by using the XYG3 type of doubly hybrid functionals [J]. Journal of Computational Chemistry, 2019, 40 (10): 1113-1122.

50、 L. Wei, B. Chi, Y. Ren, L. Rao, J. M. Wu, H. Shang, J. Liu, Y. Xiao, M. Ma, X. Xu, J. Wan. 

Conformation Search Across Multiple-level Potential-energy surfaces (CSAMP): A strategy for accurate prediction of protein-ligand binding structures [J]. Journal of Chemical Theory and Computation, 2019, 15 (7): 4264-4279.

51、T. H. Shen, X. Xu. 

The XPK package: A comparison between the extended henomenological kinetic (XPK) method and the conventional kinetic Monte Carlo (KMC) method [J].Chinese Journal of Chemical Physics, 2019,32: 1

52、T. Shen, Z. Zhu, I.Y. Zhang*, and M. Scheffler, 

Massive-Parallel Implementation of the Resolution-of-Identity Coupled-Cluster Approaches in the Numeric Atom-Centered Orbital Framework for Molecular Systems. J. Chem. Theory Comput., 15, 4721–4734 (2019).

53、I.Y. Zhang*, G. Zwaschka, Z. Wang, M. Wolf, R.K. Campen, and Y. Tong*, Resolving the Chemical Identity of H2SO4 Derived Anions on Pt(111) Electrodes: They’re Sulfate. Physical Chemistry Chemical Physics, 21, 19147–19152 (2019) 

54、I. Y. Zhang*,; Logsdail, AJ ; Ren, XG; Levchenko, SV; Ghiringhelli, L; Scheffler, M 

Main-group test set for materials science and engineering with user-friendly graphic tools for error analysis: Systematic benchmark of the numerical and intrinsic errors in state-of-the-art electronic-structure approximations.

New Journal of Physics, 21, 013025 (2019)

55、Y. Li, J. Y. Zhang, B. Zhao, Y. Xue, and Z. Q. Yang, 

‘Constructive’ coupling effect of topological states and topological phase transitions in plumbene, Phys. Rev. B 99, 195402 (2019).

56、J. J. Zhou, T. Zhou, S. G. Cheng, H. Jiang, and Z. Q. Yang, 

Engineering Topological quantum dot through planar magnetization in bismuthene, Phys. Rev. B 99, 195422 (2019).

57、J. Y. Zhang, B. Zhao, T. Zhou, Y. Xue, Y. Fang, C. L. Ma, and Z. Q. Yang, Topologically trivial states induced by strong spin-orbit coupling and Chern insulators in doped X(C21H3N15) (X=Ta, Hf) metal-organic frameworks, Phys. Rev. B 99, 035409 (2019). 

58、J. Y. Zhang, B. Zhao, C. L. Ma, and Z. Q. Yang,

Prediction of intrinsic two-dimensional non-Dirac topological insulators in triangular metal-organic frameworks, Appl. Phys. Lett. 114, 043102 (2019).

59、Y. S. Mu, Y. Xue, T. Zhou, and Z. Q. Yang,

Quantum Anomalous Hall Effects and Various Topological Mechanisms in Functionalized Sn Monolayers, New J. Phys. 21, 023010 (2019).

60、Y. Zhu, Y. F. Pan, Z. Q. Yang, X. Y. Wei, J. Hu, Y. P. Feng, H. Zhang, and R. Q. Wu, 

Ruderman–Kittel–Kasuya–Yosida Mechanism for Magnetic Ordering of Sparse Fe Adatoms on Graphene, J. Phys. Chem. C, 123, 4441 (2019).

61、Huang, S.; Zhang, G.; Fan, F.; Song, C.; Wang, F.; Xing, Q.; Wang, C.; Wu, H.; Yan, H. 

Strain-Tunable van Der Waals Interactions in Few-Layer Black Phosphorus. Nat Commun 2019, 10 (1), 2447. https://doi.org/10.1038/s41467-019-10483-8.

62、Wen, X.; Yang, K.; Wu, H. 

Contrasting Magnetism in Isovalent Layered LaSr3NiRuO4H4 and LaSrNiRuO4 Due to Distinct Spin-Orbital States. Chinese Phys. Lett. 2019, 36 (7), 077501. https://doi.org/10.1088/0256-307X/36/7/077501.

63、Song, C.; Fan, F.; Xuan, N.; Huang, S.; Wang, C.; Zhang, G.; Wang, F.; Xing, Q.; Lei, Y.; Sun, Z.; Wu, H.; Yan, H. 

Drastic Enhancement of the Raman Intensity in Few-Layer InSe by Uniaxial Strain. Phys. Rev. B 2019, 99 (19), 195414. https://doi.org/10.1103/PhysRevB.99.195414.

64、Li, N.; Fan, F.; Sun, F.; Wang, Y.; Zhao, Y.; Liu, F.; Zhang, Q.; Ikuta, D.; Xiao, Y.; Chow, P.; Heald, S.; Sun, C.; Brewe, D.; Li, A; Lu, X; Mao, H.; Khomskii, D.; Wu. H.; Yang, W. 

Pressure-Enhanced Interplay between Lattice, Spin, and Charge in the Mixed Perovskite La2FeMnO6. 

Phys. Rev. B 2019, 99 (19), 195115. https://doi.org/10.1103/PhysRevB.99.195115.

65、B.H. Zhang, Z. Wang, Y.N. Zhang, and R.Q. Wu, 

“Effect of Structural Disordering on Magnetic and Magneto-optical Properties of Fe3Si”, 

Phys. Rev. Mater. 3 , 095602 (2019).

66、Xu, W; Che, JG

Ferromagnetism in graphene traced to antisymmetric orbital combination of involved electronic states

JOURNAL OF PHYSICS-CONDENSED MATTER，卷: 31  期: 9，出版年: MAR 6 2019

67、Xu, W ; Shang, J ; Yu, JX; Che, JG 

Origin of sp-electron magnetism in graphitic carbon nitride

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS，卷: 474  页: 269-272，出版年: MAR 15 2019

开放课题论文：

68、Yidan Wang, Ping Zhuang, Haiying Yue, Hao Dong, Xin Zhou

Unraveling the Mechanism of Photocatalytic Water Splitting in α-Ga2O3Loaded with a Nickel Oxide Cocatalyst: A First-Principles Investigation

J. Phys. Chem. C，2019,123, 8990−9000

69、Xin Zhou, Hao Dong

A Theoretical Perspective on Charge Separation andTransfer in Metal Oxide Photocatalysts for Water Splitting

Chem.Cat. Chem.，2019,11, 3688–3715

70、Miaomiao Wang, Chuan Wang, Yue Liu, Xin Zhou

Non-metal dopanted BaTiO3 : a hybrid density functional study

J. Solid State Chem.，2019,280, 121018

71、Yanxia Ma, Miaomiao Wang, Xin Zhou

First-principles investigation of -Ge3N4 loaded with RuO2 cocatalyst for photocatalytic overall water splitting

J. Energy Chem., 2020,44, 24-32.

72、Liu, MJ; Chen, K; Li, WH; Wang, XP 

Tunable helical structures formed by ABC triblock copolymers under cylindrical confinement

PHYSICAL CHEMISTRY CHEMICAL PHYSICS，卷: 21  期: 48  页: 26333-26341，出版年: DEC 28 2019