1.Dilute Magnetic Semiconductor and Half-Metal Behaviors in 3d Transition-Metal Doped Black and Blue Phosphorenes: A First-Principles Study, :Yu, Weiyang; Zhu, Zhili;Niu, Chun-Yao; Li, Chong; Cho, Jun-Hyung; Jia, Yu, Nanoscale research letters , 11, 77(2016)

2.H-18 Carbon: A New Metallic Phase with sp(2)-sp(3) Hybridized Bonding Network, Zhao, CX ; Niu, CY ; Qin, ZJ; Ren, XY ; Wang, JT ; Cho, JH ;Jia, Y;  SCIENTIFIC REPORTS , 6 , 21879( 2016)

3.Porous graphene for high capacity lithium ion battery anode material，Wang, YS; Zhang, QL ; Jia, M ; Yang, DP ; Wang, JJ ;Li, M ; Zhang, J ; Sun, Q ; Jia, Y ，APPLIED SURFACE SCIENCE， 363 ，318-322（2016）

4.Spin friction between Co monolayer and Mn/W(110) surface: Ab Initio investigations, Xiaolin Cai, Jianjun Wang, Jinming Li, Qiang Sun, Yu Jia, Tribology International 95, 419–425(2016)

5.Tuning the Nanofriction Between Two Graphene Layers by External Electric Fields: A Density Functional Theory Study, Jianjun Wang, Jinming Li, Chong Li, Xiaolin Cai, Wenguang Zhu, Yu Jia, Tribol Lett, 61,4 (2016)

6.Sub-surface alloying largely influences graphene nucleation and growth over transition metal substrates, Liying Zhang, Xingju Zhao, Xinlian Xue, Jinlei Shi, Chong Li, Xiaoyan Ren,   Chunyao Niu, Yu Jia, Zhengxiao Guo, Shunfang Li, Physical Chemistry Chemical Physics, 17, 30270—30278 (2015)

7.Interlayer coupling effects on Schottky barrier in the arsenene-graphene van der Waals heterostructures, Congxin Xia, Bin Xue, Tianxing Wang, Yuting Peng, Jia Yu, APPLIED PHYSICS LETTERS, 107, 193107 (2015)

8.Intriguing structures and magic sizes of heavy noble metal nanoclusters around size 55 governed by relativistic effect and covalent bonding, XingJu Zhao, XinLian Xue, Zhengxiao Guo, Yu Jia, Shunfang Li, Zhenyu Zhang, Y. F. Gao, THE JOURNAL OF CHEMICAL PHYSICS 143, 174302 (2015)

9.Van der Waals Effects on semiconductor clusters, Haisheng Li, Weiguang Chen, Xiaoyu Han, Liben Li, Qiang Sun, Zhengxiao Guo, and Yu Jia, Journal of Computational Chemistry, 36, 1919–1927 (2015)

10.First-principles study of group V and VII impurities in SnS₂, Congxin Xia, Xu Zhao, Yuting Peng, Heng Zhang, Shuyi Wei, Yu Jia, Superlattices and Microstructures, 85, 664–671 (2015)

11.Electronic and optical properties of Er doped in AlN, Sanjun Wang, Xueqing Wang, Jinming Li, Yu Jia, Fei Wang, Modern Physics Letters B, 29, 21, 1550114(2015)

12.Magnetic evolution and anomalous Wilson transition in diagonal phosphorene nanoribbons driven by strain, Shuai Zhang, Chong Li, Zhengxiao Guo, Jun-Hyung Cho, Wansheng Su, Yu Jia, Nanotechnology, 26, 295402 (2015)

13.Electronic and magnetic properties of N-N split substitution in GaAs: A hybrid density functional study, Ruiqi Huang, Sanjun Wang, Qingxia Wang, Xiaolin Cai, Chong Li, Yu Jia, Fei Wang, AIP ADVANCES 5, 077187 (2015)

14.The hydrogen storage behavior of Li-decorated monolayer WS2: A first-principles study, Nahong Song, Yusheng Wang, Songyang Ding, Yuye Yang, Jing Zhang, Bin Xu, Lin Yi, Yu Jia, Vacuum, 117,63-67 (2015)

15.First-principles studies of p-type nitrogen-doped alpha-Fe2O3-xSx alloys, Congxin Xia, Jiao An, Yu Jia, Qiming Zhang, JOURNAL OF APPLIED PHYSICS 117, 245703 (2015)

16.Equivalence of electronic and mechanical stresses in structural phase stabilization: A case study of indium wires on Si(111), Sun-Woo Kim, Hyun-Jung Kim, Fangfei Ming, Yu Jia, Changgan Zeng, Jun-Hyung Cho, Zhenyu Zhang, PHYSICAL REVIEW B 91, 174434 (2015)

17.Electronic structures and optical properties of alpha-Fe₂O_3-xSe_x alloys for solar absorber, Congxin Xia, Yu Jia, Qiming Zhangy, Modern Physics Letters B, 29, 12,1550050 (2015)

18.Thickness dependent of phase shift between surface energy and work function in Pb ultrathinfilms, Chenhui Li, Weiguang Chen, Meng Li, Qiang Sun, Yu Jia, New Journal. Physics, 17, 053006(2015)

19.Catalytic activities of noble metal atoms on WO3 (001): nitric oxide adsorption, Xiaoyan Ren, Shuai Zhang, Chong Li, Shunfang Li, Yu Jia, Jun-Hyung Cho, Nanoscale Research Letters, 10, 60(2015)

20.Grain boundary in phosphorene and its unique roles on C and O doping, Zhi-Li Zhu, Wei-Yang Yu, Xiao-Yan Ren, Qiang Sun, Yu Jia, Eourpean Physics Letters, 109, 47003(2015)

21.Theoretical study of hydration in Y2Mo3O12: Effects on structure and negative thermal expansion, Ming-Yi Wu, Lei Wang, Yu Jia, Zheng-Xiao Guo, Qiang Sun, AIP Advances 5, 027126 (2015)

22.Au nanoparticle decorated N-containing polymer spheres: additive-free synthesis and remarkable catalytic behaviorfor reduction of 4-nitrophenol, Shoupei Wang, Jianan Zhang, Pengfei Yuan, Qiang Sun, Yu Jia, Wenfu Yan, Zhimin Chen, Qun Xu, Journal of Materials Science 50:1323–1332(2015)

23.Inhibition effect on the evolution of a twist grain boundary for an Al/Ni bimetal interface under torsion, Chong Qiao, Xiaonan Fu, Runze Chi, Yangyang Guo, Qingxia Wang, Chengyan Liu, Fei Wang, Yu Jia, RSC Adv., 2015, 5, 102400–102408

24.Antiferromagnetic superexchange mediated by a resonant surface state in Sn/Si(111), Jun-Ho Lee, Xiao-Yan Ren, Yu Jia, Jun-Hyung Cho, Phys. Rev. B 90, 125439 (2014)

25.Magnetism of zigzag edge phosphorene nanoribbons, Zhili Zhu, Chong Li, Weiyang Yu, Dahu Chang, Qiang Sun, Yu Jia, Applied Physics Letters 105, 113105 (2014)

26.Intrinsic spin dependent and ferromagnetic stability on edge saturated zigzag graphene-like carbon-nitride nanoribbons, Shuai Zhang, Chong Li, Li S.F., Sun Q., Guo Z.X., Yu Jia, Applied Physics Letters104 ,17172111 (5 pp.) (2014)

27.Donor and acceptor impurity states in N-polar wurtzite InGaN staggered quantum wells: Built-in electric field effects, Congxin Xia, Heng Zhang, Jiao An, Shuyi Wei,Yu Jia, Physica E: Low-dimensional Systems and Nanostructures 58 , 43-47 (2014)

28.Monte Carlo studies of the first order phase transitions on a mixed spin-2 and spin-5/2 system, Hou Yasen, Zhang Qi, Jia Yu, Physica B-Condensed Matter, 442, 52-56(2014)

29.Half-metal behaviour mediated by self-doping of topological line defect combining with adsorption of 3d transition-metal atomic chains in grapheme,  Zhu Zhili, Chen Weiguang, Sun Qiang, Jia Yu, Journal Of Physics D-Applied Physics 47, 5(2014)

30.Atomistic view of thin Ni/Ni3Al (001) under uniaxial tension of twist grain boundaries, Liu Chengyan, Wang Fei, Yuan  Pengfei,Guo  Zhengxiao, Yu Jingui, Jia Yu,RSC 4Advances 4 9,552-4557(2014)

31.First-principles study of tetragonal PbTiO3: Phonon and thermal expansion,Lei Wang, Pengfei Yuan, Fei Wang, Erjun Liang, Qiang Sun, Z.X Guo, Yu Jia, Materials Research Bulletin 49, 509-13(2014)

32.Electronic structures and optical properties of SnSe2(1-x)O2x alloys，Du, Hong-Bo,Huang, Shu-Ping, De Sarkar, Abir，Fan, Wen-Jie，Jia Yu，Zhang, Rui-Qin, Journal of Physical Chemistry A, 118(39): 8893-8900 (2014)

33.First-principles investigation of negative thermal expansion in II-VI semiconductors, Wang, Lei, Yuan, Peng-Fei, Wang, Fei, Sun, Qiang, Guo, Zheng-Xiao, Liang, Er-Jun, Jia, Yu, Materials Chemistry and Physics. 148(1-2): 214-222（2014）

34.Metal adatoms-decorated silicene as hydrogen storage media, Wang, Yusheng, Zheng, Rui, Gao, Haiyan, Zhang, Jing, Xu, Bin,Sun, Qiang, Jia, Yu. International Journal of Hydrogen Energy. 39(26): 14027-14032（2014）

35.First-principles electronic structure and formation energies of group V and VII impurities in the alpha-Fe2O3 alloys, Xia, Congxin, Jia, Yu, Zhang, Qiming. Journal of Applied Physics116(11)（2014）

36.Role of Charge Transfer in Dehydrogenation of M(NH2BH3)(2) (M = Mg, Sr), Yuan, Peng-Fei, Sun, Qiang, Jia, Yu, Guo, Z. X. Journal of Physical Chemistry C 118(32): 18315-18324（2014）