1、Exploring Emerging Photovoltaic Materials Beyond Perovskite: The Case of Skutterudite

Yin, Y; Huang, Y  ; Wu, YL; Chen, GD ; Yin, WJ ; Wei, SH ; Gong, XG 

CHEMISTRY OF MATERIALS，卷: 29期: 21页: 9429-9435

2、A parallel orbital-updating based plane-wave basis method for electronic structure calculations

Pan, Y; Dai, XY; de Gironcoli, S ; Gong, XG ; Rignanese, GM ; Zhou, AH 

JOURNAL OF COMPUTATIONAL PHYSICS，卷: 348页: 482-492

3、Topological Dirac States beyond pi-Orbitals for Silicene on SiC(0001) Surface

Li, P; Li, X; Zhao, W; Chen, H; Chen, MX ; Guo, ZX; Feng, J; Gong, XG; MacDonald, AH

NANO LETTERS，卷: 17 期: 10 页: 6195-6202

4、Large carrier-capture rate of Pb-I antisite in CH3NH3PbI3 induced by heavy atoms and soft phonon modes

Li, JQ; Zhu, HF; Zhang, YY; Yuan, ZK; Chen, SY ; Gong, XG

PHYSICAL REVIEW B，卷: 96 期: 10

5、Unveiling magnetic interactions of ruthenium trichloride via constraining direction of orbital moments: Potential routes to realize a quantum spin liquid

Hou, YS; Xiang, HJ; Gong, XG

PHYSICAL REVIEW B，卷: 96 期: 5

6、Two-Dimensional Node-Line Semimetals in a Honeycomb-Kagome Lattice

Lu, JL; Luo, W; Li, XY; Yang, SQ; Cao, JX; Gong, XG; Xiang, HJ

CHINESE PHYSICS LETTERS，卷: 34 期: 5

7、Sodium Passivation of the Grain Boundaries in CuInSe2 and Cu2ZnSnS4 for High-Efficiency Solar Cells

Liu, CY; Li, ZM; Gu, HY; Chen, SY Xiang, HJ; Gong, XG

ADVANCED ENERGY MATERIALS，卷: 7 期: 8

8、Origin of the type-II band offset between rutile and anatase titanium dioxide: Classical and quantum-mechanical interactions between O ions

Zhang, YY ; Lang, L; Gu, HJ; Chen, SY ; Liu, ZP ; Xiang, HJ; Gong, XG

PHYSICAL REVIEW B，卷: 95期: 15

9、Intrinsic Features of an Ideal Glass

Sun, DY ; Shang, C; Liu, ZP; Gong, XG

CHINESE PHYSICS LETTERS，卷: 34 期: 2

10、Crystal phase transition of urea: what governs the reaction kinetics in molecular crystal phase transitions

Shang, C; Zhang, XJ; Liu, ZP

PHYSICAL CHEMISTRY CHEMICAL PHYSICS，卷: 19 期: 47 页: 32125-32131

11、Stochastic surface walking reaction sampling for resolving heterogeneous catalytic reaction network: A revisit to the mechanism of water-gas shift reaction on Cu

Zhang, XJ; Shang, C; Liu, ZP

JOURNAL OF CHEMICAL PHYSICS，卷: 147 期: 15

12、Material discovery by combining stochastic surface walking global optimization with a neural network

Huang, SD ; Shang, C; Zhang, XJ; Liu, ZP

CHEMICAL SCIENCE，卷: 8 期: 9 页:6327-6337

13、NaOH alone can be a homogeneous catalyst for selective aerobic oxidation of alcohols in water

Yuan, ZF; Zhao, WN ; Liu, ZP; Xu, BQ

JOURNAL OF CATALYSIS，卷: 353 页: 37-43

14、Inherent Simple Cubic Lattice Being Responsible for Ultrafast Solid-Phase Change of Ge2Sb2Te5

Song, WX ; Liu, ZP ; Liu, LM

JOURNAL OF PHYSICAL CHEMISTRY LETTERS，卷: 8 期: 12 页: 2560-2564

15、Glassy nature and glass-to-crystal transition in the binary metallic glass CuZr

Wei, ZY; Shang, C ; Zhang, XJ; Liu, ZP

PHYSICAL REVIEW B，卷: 95 期: 21

16、Proton-Promoted Electron Transfer in Photocatalysis: Key Step for Photocatalytic Hydrogen Evolution on Metal/Titania Composites

Wang, D; Liu, ZP; Yang, WM

ACS CATALYSIS，卷: 7 期: 4 页: 2744-2752

17、Graphite to Diamond: Origin for Kinetics Selectivity

Xie, YP; Zhang, XJ; Liu, ZP

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY，卷: 139 期: 7 页:2545-2548

18、Pressure-induced silica quartz amorphization studied by iterative stochastic surface walking reaction sampling

Zhang, XJ ; Shang, C; Liu, ZP

PHYSICAL CHEMISTRY CHEMICAL PHYSICS，卷: 19 期: 6 页:4725-4733

19、Oxygen Vacancies Dominated NiS2/CoS2 Interface Porous Nanowires for Portable Zn-Air Batteries Driven Water Splitting Devices

Yin, J ; Li, YX; Lv, F; Lu, M; Sun, K; Wang, W; Wang, L; Cheng, FY ; Li, YF; Xi, PX ; Guo, SJ

ADVANCED MATERIALS，卷: 29期: 47

20、Nonclassical Spherical Packing Phases Self-Assembled from AB-Type Block Copolymers

Li, WH; Duan, C; Shi, AC

ACS MACRO LETTERS，卷: 6 期: 11 页: 1257-1262

21、Order-order transitions of diblock copolymer melts under cylindrical confinement

Liu, MJ ; Li, WH ; Wang, XP

JOURNAL OF CHEMICAL PHYSICS，卷: 147 期: 11

22、Self-Assembled Morphologies of Linear and Miktoarm Star Triblock Copolymer Monolayers

Deng, HL; Li, WH; Qiu, F; Shi, AC

JOURNAL OF PHYSICAL CHEMISTRY B，卷: 121期: 17 页: 4642-4649

23、Extremely asymmetric phase diagram of homopolymer-monotethered nanoparticles: Competition between chain conformational entropy and particle steric interaction

Zhang, TC; Fu, C ; Yang, YZ; Qiu, F

JOURNAL OF CHEMICAL PHYSICS，卷: 146 期: 5

24、Challenges from experiment: electronic structure of NiO

Kuo, CY; Haupricht, T; Weinen, J; Wu, H; Tsuei, KD; Haverkort, MW; Tanaka, A; Tjeng, LH

EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS，卷: 226 期: 11 页: 2445-2456

25、Electric-Magneto-Optical Kerr Effect in a Hybrid Organic-Inorganic Perovskite

Fan, FR; Wu, H; Nabok, D; Hu, SB; Ren, W; Draxl, C; Stroppa, A

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY，卷: 139 期: 37 页: 12883-12886

26、Electric-Magneto-Optical Kerr Effect in a Hybrid Organic-Inorganic Perovskite.

Fan, Feng-Ren; Wu, Hua; Nabok, Dmitrii; Hu, Shunbo; Ren, Wei; Draxl, Claudia; Stroppa, Alessandro

Journal of the American Chemical Society，卷:139期:37页:12883-12886

27、Ferromagnetism in the unusual low-valence layered material LaSrNiRuO4

Zhu, SS; Fan, FR  ; Yang, K; Wu, H

EPL，卷: 117期: 3

28、Joint Space-Time Coherent Vibration Driven Conformational Transitions in a Single Molecule

Li, SW ; Chen, SY ; Li, J; Wu, RQ; Ho, W

PHYSICAL REVIEW LETTERS，卷: 119期: 17

29、Imaging the halogen bond in self-assembled halogenbenzenes on silver

Han, ZM; Czap, G; Chiang, CL; Xu, C; Wagner, PJ; Wei, XY; Zhang, YX; Wu, RQ; Ho, W

SCIENCE，卷: 358 期: 6360 页: 206-+

30、Binding of protofibrillar A beta trimers to lipid bilayer surface enhances A beta structural stability and causes membrane thinning

Dong, XW; Sun, YX; Wei, GH; Nussinov, R ; Ma, BY

PHYSICAL CHEMISTRY CHEMICAL PHYSICS，卷: 19 期: 40 页: 27556-27569

31、Orcein-Related Small Molecule O4 Destabilizes hIAPP Protofibrils by Interacting Mostly with the Amyloidogenic Core Region

Zou, Y; Qian, ZY; Sun, YX; Wei, GH ; Zhang, QW

JOURNAL OF PHYSICAL CHEMISTRY B，卷: 121 期: 39 页: 9203-9212

32、Carbon nanotube prevents the secondary structure formation of amyloid-beta trimers: an all-atom molecular dynamics study

Song, MH; Zhu, YY ; Wei, GH; Li, HY

MOLECULAR SIMULATION，卷: 43 期: 13-16 页: 1189-1195

33、Inhibitory effect of hydrophobic fullerenes on the beta-sheet-rich oligomers of a hydrophilic GNNQQNY peptide revealed by atomistic simulations

Lei, JT; Qi, RX ; Xie, LG; Xi, WH; Wei, GH

RSC ADVANCES，卷: 7 期: 23 页: 13947-13956

34、Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional

Chen, J; Su, NQ ; Xu, X; Zhang, DH

JOURNAL OF COMPUTATIONAL CHEMISTRY，卷: 38 期: 27 页: 2326-2334

35、When does a functional correctly describe both the structure and the energy of the transition state?

Su, NQ ; Pernot, P; Xu, X; Savin, A

JOURNAL OF MOLECULAR MODELING，卷: 23 期: 2

36、Rational design of model Pd(II)-catalysts for C-H activation involving ligands with charge-shift bonding characteristics

Ma, DX; Zhang, CJ; Chen, ZN; Xu, X

PHYSICAL CHEMISTRY CHEMICAL PHYSICS，卷: 19 期: 3 页: 2417-2424

37、Development of New Density Functional Approximations

Su, NQ; Xu, X

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 68，丛书: Annual Review of Physical Chemistry，卷: 68 页: 155-182

38、y Electric-Field-Controlled Phase Transformation in WO3 Thin Films through Hydrogen Evolution

Wang, M; Shen, SC; Ni, JY; Lu, NP; Li, ZL; Li, HB; Yang, SZ; Chen, TZ; Guo, JW; Wang, YJ; Xiang, HJ; Yu, P

ADVANCED MATERIALS，卷: 29 期: 46

39、Two-dimensional hyperferroelectric metals: A different route to ferromagnetic-ferroelectric multiferroics

Luo, W ; Xu, K; Xiang, HJ

PHYSICAL REVIEW B，卷: 96 期: 23

40、Novel Multiferroic Phases and Phenomena in Epitaxial (111) BiFeO3 Films

Xu, CS; Xiang, HJ; Bellaiche, L

ADVANCED ELECTRONIC MATERIALS，卷: 3 期: 12

41、Phonon mode links ferroicities in multiferroic [(CH3)(2)NH2]Mn(HCOO)(3)

Hughey, KD ; Clune, AJ ; Yokosuk, MO; Al-Wahish, A; O'Neal, KR; Fan, SY; Abhyankar, N; Xiang, HJ; Li, ZQ; Singleton, J; Dalal, NS; Musfeldt, JL

PHYSICAL REVIEW B，卷: 96 期: 18

42、Improper ferroelectricity at antiferromagnetic domain walls of perovskite oxides

Yang, YL; Xiang, HJ; Zhao, HJ; Stroppa, A; Zhang, JC; Cao, SX; Iniguez, J; Bellaiche, L; Ren, W

PHYSICAL REVIEW B，卷: 96 期: 10

43、Rules and mechanisms governing octahedral tilts in perovskites under pressure

Xiang, HJ; Guennou, M; Iniguez, J ; Kreisel, J; Bellaiche, L

PHYSICAL REVIEW B，卷: 96 期: 5

44、Prediction of high-temperature quantum anomalous Hall effect in two-dimensional transition-metal oxides

Wang, HP; Luo, W; Xiang, HJ

PHYSICAL REVIEW B，卷: 95 期: 12

45、Prediction of two-dimensional materials by the global optimization approach

Gu, T; Luo, W ; Xiang, HJ

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE，卷: 7 期: 2

46、Designing new ferroelectrics with a general strategy

Xu, K; Lu, XZ; Xiang, HJ

NPJ QUANTUM MATERIALS，卷: 2

47、Theoretical investigation on thermoelectric properties of Cu-based chalcopyrite compounds

Wang, B; Xiang, HJ; Nakayama, T ; Zhou, J; Li, BW

PHYSICAL REVIEW B，卷: 95 期: 3

48、Li2TiSiO5: a low potential and large capacity Ti-based anode material for Li-ion batteries

Liu, JY; Pang, WK; Zhou, T; Chen, L; Wang, YG ; Peterson, VK; Yang, ZQ; Guo, ZP; Xia, YY

ENERGY & ENVIRONMENTAL SCIENCE，卷: 10 期: 6 页: 1456-1464

49、Chern insulators without band inversion in MoS2 monolayers with 3d adatoms

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

PHYSICAL REVIEW B，卷: 95 期: 7