1、Beyond mean-field microkinetics: Toward accurate and efficient theoretical modeling in heterogeneous catalysis

Chen,Z; Wang,H; Su,NQ; Duan,S; Shen,TH; Xu,X

ACS CATALYSIS 卷：8 期：7 页：5816-5826

2、Understanding the nonplanarity in aromatic metallabenzenes: A sigma-control mechanism

Chen,ZN; Fu,G; Zhang,Y; Xu,X

INORGANIC CHEMISTRY 卷：57 期：15 页：9205-9214

3、Accurate prediction of nuclear magnetic resonance shielding constants: An extension of the focal-point analysis method for magnetic parameter calculations (FPA-M) with improved efficiency

Wang,KL; Sun,M; Cui,D; Shen,TH; Wu,AA; Xu,X

JOURNAL OF CHEMICAL PHYSICS 卷：149 文章号：184101

4、Accurate heats of formation of polycyclic saturated hydrocarbons predicted by using the XYG3 type of doubly hybrid functionals

Zhang,Y; Wu,JM; Xu,X

JOURNAL OF COMPUTATIONAL CHEMISTRY 卷: 40 期: 10 页: 1113-1122

5、Doubly hybrid density functionals that correctly describe both density and energy for atoms

Su,NQ; Zhu,ZY; Xu,X

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 卷：115 期：10 页：2287-2292

6、First-principles study of the magnetic interactions in honeycomb Na2IrO3

Hou, YS ; Yang, JH ; Xiang, HJ; Gong, XG

PHYSICAL REVIEW B，卷: 98  期: 9，SEP 4 2018

7、Intermediate-phase method for computing the natural band offset between two materials with dissimilar structures

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

PHYSICAL REVIEW B，卷: 97  期: 23，JUN 12 2018

8、Anisotropic in-plane thermal conductivity in multilayer silicene

Zhou, Y; Guo, ZX; Chen, SY; Xiang, HJ; Gong, XG

PHYSICS LETTERS A，卷: 382  期: 22  页: 1499-1503，JUN 5 2018

9、The intrinsic low lattice thermal conductivity in the rock salt SnSe

Xie, Y; Zhou, Y; Gong, XG

COMPUTATIONAL MATERIALS SCIENCE，卷: 148  页: 54-59，JUN 1 2018

10、Chemical-to-Electricity Carbon: Water Device

He, SS; Zhang, YY; Qiu, LB; Zhang, LS; Xie, Y; Pan, J; Chen, PN; Wang, BJ; Xu, XJ; Hu, YJ; Dinh, CT; De Luna, P; Banis, MN; Wang, ZQ; Sham, TK; Gong, XG; Zhang, B; Peng, HS; Sargent, EH

ADVANCED MATERIALS，卷: 30  期: 18，MAY 3 2018

11、Intrinsic Instability of the Hybrid Halide Perovskite Semiconductor CH3NH3PbI3

Zhang, YY; Chen, SY; Xu, P; Xiang, HJ; Gong, XG; Walsh, A; Wei, SH CHINESE PHYSICS LETTERS，卷: 35  期: 3，MAR 2018

12、Revisiting spin cycloids in multiferroic BiFeO3

Xu, B; Dupe, B; Xu, CS; Xiang, HJ; Bellaiche, L

PHYSICAL REVIEW B, 卷: 98  期: 18, NOV 19 2018

13、Interplay between Kitaev interaction and single ion anisotropy in ferromagnetic CrI3 and CrGeTe3 monolayers

Xu, CS; Feng, JS; Xiang, HJ; Bellaiche, L

NPJ COMPUTATIONAL MATERIALS，卷: 4，出版年: NOV 5 2018

14、Structure-Property Relations in Multiferroic [(CH3)(2)NH2]M(HCOO)(3) (M = Mn, Co, Ni)

Hughey, KD; Clune, AJ ; Yokosuk, MO; Li, J; Abhyankar, N; Ding, XX; Dalal, NS; Xiang, HJ; Smirnov, D; Singleton, J

INORGANIC CHEMISTRY，卷: 57  期: 18  页: 11569-11577，SEP 17 2018

15、Toward Intrinsic Room-Temperature Ferromagnetism in Two-Dimensional Semiconductors

Huang, CX; Feng, JS; Wu, F; Ahmed, D; Huang, B; Xiang, HJ; Deng, KM; Kan, EJ

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY，卷: 140  期: 36  页: 11519-11525，SEP 12 2018

16、Novel type of ferroelectricity in brownmillerite structures: A first-principles study

Tian, H ; Kuang, XY; Mao, AJ; Yang, YR; Xiang, HJ; Xu, CS; Sayedaghaee, SO; Iniguez, J; Bellaiche, L

PHYSICAL REVIEW MATERIALS，卷: 2  期: 8，AUG 7 2018

17、Intrinsic Origin of Enhancement of Ferroelectricity in SnTe Ultrathin Films

Liu, K; Lu, JL; Picozzi, S; Bellaiche, L; Xiang, HJ

PHYSICAL REVIEW LETTERS，卷: 121  期: 2，JUL 9 2018

18、Prediction of Intrinsic Ferromagnetic Ferroelectricity in a Transition-Metal Halide Monolayer

Huang, CX; Du, YP; Wu, HP; Xiang, HJ; Deng, KM; Kan, EJ

PHYSICAL REVIEW LETTERS，卷: 120  期: 14，APR 2 2018

19、Unusual Ferroelectricity in Two-Dimensional Perovskite Oxide Thin Films

Lu, JL; Luo, W; Feng, JS; Xiang, HJ

NANO LETTERS，卷: 18  期: 1  页: 595-601，JAN 2018

20、Strain-induced ferroelectricity and spin-lattice coupling in SrMnO3 thin films

Guo, JW; Wang, PS; Yuan, Y; He, Q; Lu, JL; Chen, TZ; Yang, SZ; Wang, YJ; Erni, R; Rossell, MD; Gopalan, V; Xiang, HJ; Tokura, Y; Yu, P

PHYSICAL REVIEW B，卷: 97  期: 23，JUN 20 2018

21、Cooperative Couplings between Octahedral Rotations and Ferroelectricity in Perovskites and Related Materials

Gu, T; Scarbrough, T; Yang, YR ; Iniguez, J; Bellaiche, L; Xiang, HJ PHYSICAL REVIEW LETTERS，卷: 120  期: 19，MAY 10 2018

22、Designing switchable near room-temperature multiferroics via the discovery of a novel magnetoelectric coupling

Feng, JS; Xu, K; Bellaiche, L ; Xiang, HJ

NEW JOURNAL OF PHYSICS，卷: 20，MAY 9 2018

23、Origin of Ferrimagnetism and Ferroelectricity in Room-Temperature Multiferroic epsilon-Fe2O3

Xu, K; Feng, JS ; Liu, ZP; Xiang, HJ

PHYSICAL REVIEW APPLIED，卷: 9  期: 4，APR 9 2018

24、Soft antiphase tilt of oxygen octahedra in the hybrid improper multiferroic Ca3Mn1.9Ti0.1O7

作者:Ye, F; Wang, JC; Sheng, JM ; Hoffmann, C; Gu, T; Xiang, HJ; Tian, W; Molaison, JJ; dos Santos, AM; Matsuda, M; Chakoumakos, BC; Fernandez-Baca, JA ; Tong, X ; Gao, G; Kim, JW ; Cheong, SW

PHYSICAL REVIEW B,卷: 97  期: 4, JAN 19 2018

25、Two-Stage Solid-Phase Transition of Cubic Ice to Hexagonal Ice: Structural Origin and Kinetics

Guan, SH; Shang, C; Huang, SD; Liu, ZP

JOURNAL OF PHYSICAL CHEMISTRY C, 卷：122 期：50 页：29009-29016

26、Atomic structure of boron resolved using machine learning and global sampling

Huang, SD；Shang, C；Kang, PL； Liu, ZP

CHEMICAL SCIENCE, 卷：9 期：46 页：8644-8655

27、Active Site Revealed for Water Oxidation on Electrochemically Induced delta-MnO2: Role of Spinel-to-Layer Phase Transition

Li, YF；Liu, ZP

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 卷：140 期：5 页：1783-1792

28、Accelerated active phase transformation of NiO powered by Pt single atoms for enhanced oxygen evolution reaction 

Lin, C； Zhao, Y； Zhang, H； Xie, S,；Li, YF,；Li, X,；Jiang, Z； Liu, ZP

CHEMICAL SCIENCE, 卷：9 期：33 页：6803-6812

29、TiH Hydride Formed on Amorphous Black Titania: Unprecedented Active Species for Photocatalytic Hydrogen Evolution

Ma, SC；Huang, SD；Fang, YH；Liu, ZP

ACS CATALYSIS, 卷：8 期：10 页：9711-9721

30、Microporous Titania Crystals with Penta-oxygen Coordination

Ma, SC；Huang, SD；Fang, YH；Liu, ZP

ACS APPLIED ENERGY MATERIALS, 卷：1 期：1 页：22-26

31、Revealing the Size Effect of Platinum Cocatalyst for Photocatalytic Hydrogen Evolution on TiO2 Support: A DFT Study

Wang, D；Liu, ZP；Yang, WM

ACS CATALYSIS, 卷：8 期：8 页：7270-7278

32、Group-VIII Transition Metal Boride as promising Hydrogen Evolution Reaction Catalysts

Wei，GF；Zhang，LR；Liu, ZP

PHYSICAL CHEMISTRY CHEMICAL PHYSICS，卷：20 期：44页：27703-28350

33、Effects of Chain Topology on the Self-Assembly of AB-Type Block Copolymers

Jiang, WB; Qiang, YC; Li, WH; Qiu, F; Shi, AC

MACROMOLECULES，卷: 51  期: 4  页: 1529-1538，FEB 27 2018

34、Emergence and Stability of a Hybrid Lamella-Sphere Structure from Linear ABAB Tetrablock Copolymers

Zhao, B ; Jiang, WB; Chen, L; Li, WH; Qiu, F; Shi, AC

ACS MACRO LETTERS，卷: 7  期: 1  页: 95-99，JAN 2018

35、Structural disorder in four-repeat Tau fibrils reveals a new mechanism for barriers to cross-seeding of Tau isoforms

Weismiller, HA; Murphy, R; Wei, GH; Ma, BY; Nussinov, R; Margittai, M

JOURNAL OF BIOLOGICAL CHEMISTRY，卷: 293  期: 45  页: 17336-17348，NOV 9 2018

36、The Inhibitory Effect of Hydroxylated Carbon Nanotubes on the Aggregation of Human Islet Amyloid Polypeptide Revealed by a Combined Computational and Experimental Study

Mo, YX; Brahmachari, S; Lei, JT; Gilead, S; Tang, YM; Gazit, E; Wei, GH

ACS CHEMICAL NEUROSCIENCE，卷: 9  期: 11  页: 2741-2752，NOV 2018

37、Atomistic-level study of the interactions between hIAPP protofibrils and membranes: Influence of pH and lipid composition

Qian, ZY; Zou, Y; Zhang, QW; Chen, PJ; Ma, BY; Wei, GH  ; Nussinov, R

BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES，卷: 1860  期: 9  页: 1818-1825，SEP 2018

38、Recent computational studies of membrane interaction and disruption of human islet amyloid polypeptide: Monomers, oligomers and protofibrils

Dong, XW; Qiao, Q; Qian, ZY; Wei, GH

BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES，卷: 1860  期: 9  页: 1826-1839  特刊: SI，SEP 2018

39、Proline hydroxylation at different sites in hypoxia-inducible factor 1 alpha modulates its interactions with the von Hippel-Lindau tumor suppressor protein

Qian, HS; Zou, Y; Tang, YM; Gong, YH; Qian, ZY; Wei, GH; Zhang, QW

PHYSICAL CHEMISTRY CHEMICAL PHYSICS，卷: 20  期: 27  页: 18756-18765，JUL 21 2018

40、Dihydrochalcone molecules destabilize Alzheimer's amyloid- protofibrils through binding to the protofibril cavity

Jin, YB; Sun, YX; Lei, JT; Wei, GH

PHYSICAL CHEMISTRY CHEMICAL PHYSICS，卷: 20  期: 25  页: 17208-17217，JUL 7 2018

41、The distinct structural preferences of tau protein repeat domains

Li, XH; Dong, XW; Wei, GH; Margittai, M; Nussinov, R; Ma, BY

CHEMICAL COMMUNICATIONS，卷: 54  期: 45  页: 5700-5703，JUN 7 2018

42、Mechanistic insights into the inhibition and size effects of graphene oxide nanosheets on the aggregation of an amyloid-beta peptide fragment

Chen, YJ ; Chen, ZH; Sun, YX; Lei, JT; Wei, GH

NANOSCALE，卷: 10  期: 19  页: 8989-8997，MAY 21 2018

43、Structural Polymorphism in a Self-Assembled Tri-Aromatic Peptide System

Brown, N; Lei, JT; Zhan, CD; Shimon, LJW; Adler-Abramovich, L; Wei, GH; Gazit, E

ACS NANO，卷: 12  期: 4  页: 3253-3262，APR 2018

44、Giant spin-valley polarization and multiple Hall effect in functionalized bismuth monolayers

Zhou, T; Zhang, JY; Jiang, H; Zutic, I; Yang, ZQ

NPJ QUANTUM MATERIALS，卷: 3，AUG 24 2018

45、Non-Dirac Chern insulators with large band gaps and spin-polarized edge states

Xue, Y; Zhang, JY ; Zhao, B; Wei, XY; Yang, ZQ

NANOSCALE，卷: 10  期: 18  页: 8569-8577，MAY 14 2018

46、Coupling effect of topological states and Chern insulators in two-dimensional triangular lattices

Zhang, JY; Zhao, B; Xue, Y; Zhou, T; Yang, ZQ

PHYSICAL REVIEW B，卷: 97  期: 12，MAR 27 2018

47、Novel Chern insulators with half-metallic edge states

Xue, Y; Zhao, B; Zhu, Y; Zhou, T; Zhang, JY; Li, NB; Jiang, H; Yang, ZQ

NPG ASIA MATERIALS，卷: 10，FEB 9 2018

48、Large valley polarization in monolayer MoTe2 on a magnetic substrate

Li, NB; Zhang, JY; Xue, Y; Zhou, T; Yang, ZQ

PHYSICAL CHEMISTRY CHEMICAL PHYSICS，卷: 20  期: 5  页: 3805-3812，FEB 7 2018

49、Strong magnetization and Chern insulators in compressed graphene/CrI3 van derWaals heterostructures

Zhang, JY; Zhao, B; Zhou, T; Xue, Y; Ma, CL; Yang, ZQ

PHYSICAL REVIEW B，卷: 97  期: 8，FEB 1 2018

50、Possible High-T-C Layered Ferromagnetic Insulator Sr2NiRuO4: An Ab Initio Study

Yang, K; Fan, FR; Stroppa, A; Wu, H

JOURNAL OF PHYSICAL CHEMISTRY C，卷: 122  期: 44  页: 25589-25594，NOV 8 2018

51、Magnetic frustration in double perovskite LaSrNiRuO6

Ou, XD; Fan, FR; Chen, XT; Li, T; Jiang, LX; Stroppa, A; Ouyang, XP; Wu, H

EPL，卷: 123  期: 5，SEP 2018

52、Unusual layered order and charge disproportionation in the double-perovskite compound Ca2FeMnO6

Yang, K ; Khomskii, DI; Wu, H

PHYSICAL REVIEW B，卷: 98  期: 8，AUG 6 2018

53、c-Axis Dimer and Its Electronic Breakup: The Insulator-to-Metal Transition in Ti2O3

Chang, CF; Koethe, TC; Hu, Z; Weinen, J; Agrestini, S; Zhao, L; Gegner, J; Ott, H; Panaccione, G; Wu, H; Haverkort, MW; Roth, H; Komarek, AC; Offi, F; Monaco, G; Liao, YF; Tsuei, KD; Lin, HJ; Chen, CT; Tanaka, A; Tjeng, LH

PHYSICAL REVIEW X，卷: 8  期: 2，APR 3 2018

54、Largely Tunable Band Structures of Few-Layer InSe by Uniaxial Strain

Song, CY; Fan, FR; Xuan, NN; Huang, SY; Zhang, GW; Wang, C; Sun, ZZ; Wu, H; Yan, HG

ACS APPLIED MATERIALS & INTERFACES，卷: 10  期: 4  页: 3994-4000，JAN 31 2018

55、Protected giant magnetic anisotropy in two-dimensional materials: Transition-metal adatoms on defected tungsten disulfide monolayer

Li, J; Wang, H; Wang, DS; Wu, RQ

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS，

卷: 462  页: 167-171，SEP 15 2018

56、Hydrogen as a source of flux noise in SQUIDs

Wang, Z; Wang, H; Yu, CC; Wu, RQ

PHYSICAL REVIEW B，卷: 98  期: 2，JUL 9 2018