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  1. Shuang Li, Ping Tuo, Junfeng Xie, Xiaodong Zhang, Jianguang Xu, Jian Bao, Bicai Pan, Yi Xie, "Ultrathin MXene nanosheets with rich fluorine termination groups realizing efficient electrocatalytic hydrogen evolution", Nano Energy 47, 512-518 (2018).
  2. Fang-Xing Zha, Feng Hong, Bicai Pan, Yin Wang, Jun Shao, and Xue-Chu Shen, Phys. Rev. B 97, 035401 (2018).
  3. Zhihai He, H. Y. He, J. L. Chen, R. Ding, and B.C. Pan, "Accumulation of beryllium and its effects on hydrogen retention in tungsten divertor", Nuclear Fusion 58, 106015 (2018).
  4. X. B. Ye, W. Y. Ding, H. Y. He, R. Ding, J. L. Chen, B.C. Pan, "An empirical law for the elastic moduli of component-segregated W/Cu compounds", Journal of Alloys and Compounds 766, 349-354 (2018).
  5. Zhixiong Kang, H. Y. He, Rui Ding, Junling Chen, and B.C. Pan, "Structures of WxNy Crystals and Their Intrinsic Properties: First-principles calculations", Crystal Growth & Design 18, 2270-2278 (2018).
  6. Sen Wang, H.Y. He, R. Ding, J. L. Chen, and B.C. Pan, "Site perference and diffusion behaviors of H influenced by the implanced-He in 3C-beta SiC", Journal of Alloys & Compounds 742, 226-231 (2018).
  7. Feili Lai, Gangyong Zhou, Fei Li,? Zhihai He, Dingyu Yong, Wei Bai, Yunpeng Huang, Weng weei Tjiu, Yue-E Miao, Bicai Pan, Tianxi Liu, ?"Highly dual-heteroatom-doped ultrathin carbon nanosheets with expanded interlayer distance for efficient energy storage", ACS sustainable chemistry & Engineering 6, 3143-3153 (2018).
  8. Hui Wang, Dingyu Yong, Shichuan Chen, Jiang Shenlong, Xiaodong Zhang, Wei Shao, Qun Zhang, Wensheng Yan, Bicai Pan, and Yi Xie, "Oxygen-vacancy-mediated exciton dissociation in BiOBr for Boosting Charge-Carrier-Involved Molecular Oxygen Activation",? JACS 140, 1760-1766 (2018).
  9. Lin Hao, Dingyu Yong, XiangNan Xie, Haoru Wang, Guankai Lin, Bicai Pan, Hong Zhu, "First principles study of c-axis strain effect on the magnetic structure and ferroelectricity in double perovskite Y2Mn CrO6", J. Alloys and Compounds 695, 1362-1367 (2017).
  10. Xue-min Hua, Haiyan He, Wenyi ding, Ru Ding, Junling Chen, Bicai Pan, "Theoretical simulations of irradiation-induced sputtering at tungsten surface", Chinese J. Chem. Phys. 30, 77- 82 (2017).
  11. Qinglong Jiang, Mingming Chen, Junqiang Li, Mingchao Wang, Xiaoqiao Zeng, Tiglet Besara, Jun Lu, Yan Xin, Xin Shan, Bicai Pan, Changchun Wang, Shangchao Lin, Theo Siegrist, Qiangfeng Xiao, and Zhibin Yu, "Electrochemical doping of halide perovskites with ion intercalation", AcsNano 11, 1073-1079 (2017).
  12. Youwen Liu, Tengfei Zhou, Yang Zheng, Zhihai He, Chong Xiao, Wei Kong Pang, Wei Tong, Youming Zou, Bicai Pan, Zaiping Guo and Yi Xie, AcsNano 11, 8519-8526 (2017).
  13. Junfeng Xie, Xiaodong Zhang, Hao Zhang, Jiajia Zhang, Shuang Li, Ruoxing Wang, Bicai Pan and Yi Xie, "Intralayered Ostwald Ripening to Ultrathin nanomesh catalyst with robust oxygen-evolving performance", Advanced Materials 29, 1604765 (2017).
  14. Shichuang Chen, Zhixiong Kang, Xin Hu, Xiaodong Zhang, Hui Wang, Junfeng Xie, Xusheng Zheng, Wensheng Yan, Bicai Pan, and Yi Xie, "Delocalized spin states in 2D atomic layers realizing enhanced electrocatalytic oxygen evolution", Advanced Materials 29, 1701687 (2017).
  15. Hui Wang, Shichuang Chen, Dingyu Yong, Xiaodong Zhang, Shuang Li, Wei Shao, Xianshun Sun, Bicai Pan, and Yi Xie, "Giant electron-hole interactions in confined layered structures for molecular oxygen activation", Journal of the American Chemical Society 139, 4737-4742 (2017).
  16. Xiaoxuan Ma, Jun Hu and Bicai Pan, "Inviant wide bandgaps in honeycomb monolayer and single-walled nanotubes of IIB-VI semiconductors", Nanotechnology 28, 355201 (2017).
  17. Feili Lai, Dingyu Yong, Xueliang Ning, Bicai Pan, Yue-E Miao, and Tianxi Liu, "Bionanofiber assisted decoration of few-layered MoSe2 nanosheets on 3D conductive networks for efficient hydrogen evolution", ?Small 13, 1602866 (2017).
  18. Youwen Liu Tengfei Zhou, Yang Zheng, Zhihai He, Chong Xiao, Weikong Pang, Wei Tong, Youming Zou, Bicai Pan, Zaiping Guo, Yi Xie, ?"Local electric field facilitates high-performance Li-ion Batteries", ACS Nano 11, 8519-8526 (2017).
  19. S.C. Chen, Z.X. Kang, X.D. Zhang, J.F.Xie, H. Wang, W. Shao, X.S. Zheng, W.S. Yan, B.C.Pan, Y. Xie, "Highly active Fe sites in ultrathin pyrrhotite Fe7S8 nanosheets realizing effcient electrocatalytic oxygen evolution", ACS Central Science 3, 1221-1227 (2017).
  20. Yichuan Xu, Yange Zhang, Xiangyan Li, Wei Liu, Dongdong Li, C.S. Liu, B.C. Pan, Zhiguang Wang, Corrosion Science 118, 1-11(2017).
  21. Mingming Chen, ?D. Y. Yong, Yuan Liu, Anqi Chen, Zhen Shen, Y. Zhu, B. C. Pan, Z. K. ?Tang, "Stabilization of BeZnO alloy by Sincorporation: a density functional theory investigation", J. Alloys & Compounds, 658, 636(2016).
  22. Chao Wu, Hua Wang, Jiajia Zhang, Gaoyang Gou, Bicai Pan ?and Ju Li, "Lithium?Boron (Li?B) Monolayers: First-Principles Cluster Expansion and Possible Two-Dimensional Superconductivity", ACS Applied Materials & Interfaces 8, 2526 - 2532 (2016).
  23. Dongdong Li, Bingyan Qu, H. Y. He, Y.G. Zhang, Yichun Xu, B. C. Pan, Rulong Zhou, "The influence of liquid Pb-Bi on the anti-corrosion behaviors of Fe3O4: a first-principles study"，Physical Chemistry Chemical Physics, 18, 7789-7796 (2016).
  24. Xiangyan Li, Wei Liu, Yichun Xu, C.S. Liu, B.C. Pan, Yunfeng Liang, Q.F. Fang, Jun-Ling Chen, G.-N. Luo, Guang-Hong Lu, Zhiguang Wang, "Radiation resistance of nano-crystalline iron: coupling of the fundamental segregation process and the annihilation of interstitials and vacancies near the grain boundaries", Acta Materialia 109, 115-127 (2016).
  25. Xiangyan Li, Wei Liu, Yichun Xu, C.S. Liu, B.C. Pan, Yunfeng Liang, Q.F. Fang, Jun-Ling Chen, G.-N. Luo, Guang-Hong Lu, Zhiguang Wang, "Energetic and kinetic data set on interaction of the vacancy and self-interstitial atom with the grain boundary in α-iron", Data in brief 7, 798-813 (2016).
  26. Zhou, Xiaoli; Liu, Yun; Ju, Huanxin; Pan, Bicai; Zhu, Junfa; Ding, Tao; Wang, Chunde; Yang, Qing, "Design and Epitaxial Growth of MoSe2–NiSe Vertical Heteronanostructures with Electronic Modulation for Enhanced Hydrogen Evolution Reaction"，Chemistry of Materials 28, 1838-1846 (2016).
  27. W. Y. Ding, H. Y. He, B.C. Pan, "Structural Features and Thermal Properties of W/Cu Compounds Using Tight-Binding Potential Calculations"，J. Material Science 51, 5948-5961 (2016).
  28. Yu Qian Su, Yuan Zhu, Dingyu Yong, Mingming Chen, Longxing Su, Anqi Chen, Yanyan Wu, Bicai Pan, and Zikang Tang, "Enhanced exciton binding energy of ZnO by long-distance perturbation of doped Be atoms", J. Phys. Chem. Lett. 7, 1484-1489 (2016).
  29. Dingyu Yong, Haiyan He, Zikang Tang, and Bicai Pan, "Distribution and self-assisted diffusion of Be and Mg impurities in ZnO", Phys. Chem. Chem. Phys. 18, 19631-19636 ?(2016).
  30. Dongdong Li, Pengfei Li, Bingyan Qu, B. C. Pan, B. Zhang, H. Y. He, and Rulong Zhou, "New structures of bilayer germanium nanosheets predicted by a particle swarm optimization method", Nanoscale, 8, 16467-16472 (2016).
  31. Zhihai He, H. Y. He, B. C. Pan, "The nucleation and growth of H blisters in dislocation loops in W{110}", J. Nuclear Materials, 478, 222-226 (2016).
  32. Zhihai He, H. Y. He, R. Ding, B. C. Pan, J. L. Chen, "The formation of H bubbles at small-angle tilt grain boundaries in W films", Phys. Chem. Chem. Phys. 18, 33103-33108 (2016).
  33. Bingyan Qu, Haiyan He, Bicai Pan, "A first-principles study on the negative thermal expansion materials: Mn3(A0.5B0.5)N (A=Cu, Zn, Ag, or Cd; B=Si, Ge, or Sn)", AIP Advances 6, 075122 (2016).
  34. You wen Liu, Xuemin Hua, Chong Xiao, Tengfei Zhou, Pengcheng Huang, Zaiping Guo, Bicai Pan, Yi Xie, "Heterogeneous spin states in ultrathin nanosheets induce subtle lattice distortion to trigger efficient hydrogen evolution", J. Am. Chem. Soc. 138, 5087-5092 (2016).
  35. Fengcai Lei, Wei Liu, Yongfu Sun, Jiaqi Xu, Katong Liu, Liang Liang, Tao Yao, Bicai Pan, Shiqiang Wei, Yi Xie, "Metallic tin quantum sheets confined in graphene toward high-efficiency carbon dioxide electroreduction", Nature Communications 6, 12697 (2016).
  36. J. J. Zhang, H. Y. He, B. C. Pan, "Fe/Co doped molybdenum diselenide: a promising two-dimensional intermediate-band?? ?photovoltaic material", Nanotechnology? 26, 195401 (2015).
  37. D. Y. Yong, H. Y. He, L. X. Su, Y. Zhu, Z. K. Tang, X. C. Zeng, B.C. Pan, "Understanding the Origin of Phase Segregation of Nano-Crystalline in BexZn1-xO Random Alloy:? A Novel Phase of Be1/3Zn2/3O", Nanoscale 7, 9852-9858(2015).
  38. W. Y. Ding, H. Y.? He, B. C.? Pan, "Development of a tight binding model for Cu and its application to a Cu heat sink under irradiation", Journal of Materials Science , 50 (17),? 5684- 5693 (2015).
  39. H. Wang, J. J.? Zhang, X.D. ?Hang, X. D.? Zhang, J. F. ?Xie, B. C. Pan, Y. Xie, "Half-Metallicity in Single-Layered Manganese Dioxide Nanosheets by Defect Engineering", Angewandete Chemie-International Edition 54 (4), 1195-1199 (2015).
  40. H. Wang, X. D. Zhang, J. F. Xie, J. J. Zhang, P. A. Ma, B. C. Pan, Y. Xie, "Structural distortion in graphitic-C3N4 realizing an efficient photoreactivity", Nanoscale 7(12), 5152-5156 (2015).
  41. J. Jiang, C. D. Wang, J. J. Zhang, W. L. Wang, X. L. Zhou, B. C. Pan, K. B. Tang, J. Zuo, Q. Yang, "Synthesis of FeP2/C nanohybrids and their performance for hydrogen evolution reaction", Journal of Materials Chemistry A 3(2), 499-503 (2015).
  42. Y.G. ?Zhang, Y. W. You, D. D. Li, Y. C. Xu, C. S. Liu, B. C. Pan, Z. G. Wang, "Effect of irradiation defects on the corrosion behaviors of steels exposed to lead bismuth eutectic in ADS: a first-principles study", Physical chemistry chemical physics 17 (18), 12292-12300 (2015).
  43. F. C. Lei, L. Zhang, Y. F. Sun,? L. Liang, K. T. Liu, J. Q. Xu, Q. Zhang, B. C. Pan, Y. Luo, Y. Xie, "Atomic-Layer-Confined Doping for Atomic-Level Insights into Visible-Light Water Splitting", Angewandete Chemie-International Edition, 54 (32), 9226-9270 (2015).
  44. J. Bao, X. D.Zhang, B. Fan, J. J. Zhang, M. Zhou, W. L. Yang, X. Hu, H. Wang, B.C. Pan, Y. Xie, "Ultrathin Spinel-Structured Nanosheets Rich in Oxygen Defficiencies for Enhanced Electrocatalytic Water Oxidation", ?Angewandete Chemie-International Edition, 54(25), 7399-7404 (2015).
  45. D. D. Li,? Y. G. Zhang, H. Y. He, C. S. Liu, B. C. Pan, "Dynamic process of H-controlled oxygen concentration in LBE: a first-principles study", J. Nuclear Materials ?467, 181-185 (2015).
  46. D. Y. Yong, H. Y. He, Z. K. Tang, Su-Huai Wei ?and B. C. Pan, "H-stabilized shallow acceptors in N-doped ZnO2", Phys. Rev. B 92, 235207(2015).
  47. Lyu, MJ; Liu, YW; Zhi, YD ; Xiao, C; Pan, BC; Hua, XM; Fan, SJ; Lin, Y; Bai, W; Tong, W; Zou, YM; Pan BC; Ye, BJ; Xie Y, "Electric-Field-Driven Dual Vacancies Evolution in Ultrathin Nanosheets Realizing Reversible Semiconductor to? Half-Metal Transition", JACS 137(47), 15043-15048 (2015).
  48. L. Yang, H. Y. He, J. Hu, B. C. Pan, "Strain-induced phase transition of a C-58 solid", Physical Chemistry Chemical Physics 16(45), 25176-25181 (2014).
  49. J. J. Zhang, H. Y. he, Y. Xie, B. C. Pan, "Boron-tuning transition temperature of vanadium dioxide from rutile to monoclinic phase", Journal of Chemical Physics 141(19), 194707 (2014).
  50. S. Gao, Y. F. Sun, F. C. Lei, L. Liang, J. W. Liu, W. T. Bi, B. C. Pan, Y. Xie, "Ultrahigh energy density realized by a single-layer beta-Co(OH)(2) all-solid-state asymmetric supercapacitor", Angewandete Chemie-International Edition 53(47), 12789 (2014).
  51. Y. W. You, D. D. Li, X. S. Kong, X. B. Wu, C. S. Liu, Q. F. Fang, B. C. Pan, J. L. Chen, G. N. Luo, "Clustering of H and He, and their effects on vacancy evolution in tungsten in a fusion environment", Nuclear Fusion 54(10), 103007 (2014).
  52. D. Y. Yong, H. Y. He, L. X. Su, Y. Zhu, Z. K. Tang, B. C. Pan, "The wurtzite-rocksalt phase transition for a BexMgyZn1-x-y alloy: Be content vs Mg content", Journal of alloys and compounds 608, 197-201 (2014).
  53. S. Gao, Y. F. Sun, F. C. Lei, J. W. Liu, L. Liang, T. W. Li, B. C. Pan, J. F. Zhou, Y. Xie, "Freestanding atomically-thin cuprous oxide sheets for improved visible-light photoelectrochemical water splitting", Nano Energy 8, 205-213 (2014).
  54. L. X. Su, Y. Zhu, D. Y. Yong, M. M. Chen, X. Ji, Y. Q. Su, X. C. Gui, B. C. Pan, R. Xiang, Z. K. Tang, "Wide range bandgap modulation based on ZnO-based alloys and fabrication of solar bilind UV detectors with rejection ratio", ACS Applied Materials & Interfaces 6(16), 14152-14158 (2014).
  55. J. J. Zhang, G. Y. Gou, B. C. Pan, "Study of phase stability and hydride diffusion mechanism of BaTiO3 oxyhydride from first-principles", Journal of Physical Chemistry C 118(31), 17254-17259 (2014)
  56. Xie Junfeng, Shuang Li, Xiaodong Zhang, Jiajia Zhang, Ruoxing Wang, Hao Zhang, B. C. Pan, Y. Xie, "Atomically-thin molybdenum nitride nanosheets with exposed active surface sites for efficient hydrogen evolution", Chemical Science 5(12), 4615-4620 (2014).
  57. S. Agbo, P. Sutta, P. Calta, R. Biswas and B. Pan, "Crystallized silicon nanostructures - experimental characterization and atomistic simulations", Canadian Journal of Physics 92(7-8),783-788 (2014)
  58. C. Song, D.-D. Li, Y.-C. Xu, B.-C. Pan, C.-S. Liu and Z.-G. Wang, "Corrosion related properties of iron (100) surface in liquid lead and bismuth environments: A first-principles study", Chinese Physics B 23, 5(2014)
  59. X. Li, W. Liu, Y. Xu, C. S. Liu, Q. F. Fang, B. C. Pan, J.-L. Chen, G. N. Luo and Z. Wang, "Principal physical parameters characterizing the interactions between irradiation-induced point defects and several tilt symmetric grain boundaries in Fe, Mo and W", Journal of Nuclear Materials 444(1-3), 229-236 (2014)
  60. D. D. Li, C. Song, H. Y. He, C. S. Liu and B. C. Pan, "An atomistic insight into the corrosion of the oxide film in liquid lead-bismuth eutectic", Physical chemistry chemical physics 16（16）, 7417-22 (2014)
  61. H. Li, Z. Chen, C. K. Tsang, Z. Li, X. Ran, C. Lee, B. Nie, L. Zheng, T. Hung, J. Lu, B. Pan and Y. Y. Li, "Electrochemical doping of anatase TiO2 in organic electrolytes for high-performance supercapacitors and photocatalysts", Journal of Materials Chemistry A 2(1), 229-236 (2014)
  62. F. Lei, Y. Sun, K. Liu, S. Gao, L. Liang, B. Pan and Y. Xie, "Oxygen Vacancies Confined in Ultrathin Indium Oxide Porous Sheets for Promoted Visible-Light Water Splitting", Journal of the American Chemical Society 136(19), 6826-6829 (2014)
  63. H. Y. He and B. C. Pan, "The hydrogenation-dependent thermal expansion properties of hydrogenated grapheme", European Physical Journal B 87, 2 (2014)
  64. X. L. Lei, G. Liu, M. S. Wu, B. Xu, C. Y. Ouyang and B. C. Pan , "Hydrogen storage on calcium-decorated BC7 sheet: A first-principles study", International Journal of Hydrogen Energy 39(5), 2142-2148 (2014)
  65. Y. Xu, C. Song, Y. Zhang, C. S. Liu, B. C. Pan and Z. Wang, "An energetic evaluation of dissolution corrosion capabilities of liquid metals on iron surface", Physical Chemistry Chemical Physics 16(31), 16837-16845 (2014).
  66. W. Y. Ding, H. Y. He and B. C. Pan, "Interaction of H with stacking fault in W(111) film: A possible formation mechanism of H bubbles", Rsc Advances 4(14), 7030-7034 (2014)
  67. W.Y. Ding, H.Y. He, C.S. Liu, R. Ding, J.L. Chen and B.C. Pan, “Strain-dependent diffusion behavior of H within tungsten", Physica B-Condensed Matter 443, 76-79(2014).
  68. B. Y. Qu, H. Y. He, B. C. Pan, "Interplay of the doped Ge atoms and the N vacancies with the negative thermal expansion of Mn(3)(Cu(1-x)Ge(x))N(1-y)", Applied Physics A 114(3), 785-791 (2014).
  69. Xiangyan Li, Wei Liu, Yichun Xu, C. S. Liu, Q. F. Fang, B. C. Pan, Jun-Ling Chen, G.-N. Luo and Zhiguang Wang,, “An energetic and kinetic perspective of the grain-boundary role in healing radiation damage in tungsten”, ?Nuclear Fusion 53, 123014 (2013).
  70. Pengfei Li, Rulong Zhou, Bicai Pan, and Xiao Cheng Zeng, “Effient electron and hole doping in Si/Ge nanowires”,? Nanoscale?? (accepted).
  71. W. Y. Ding, H. Y. He and B. C. Pan, “Interaction of H with Stacking Fault in W(111) Film: a Possible Formation Mechanism of H Bubbles”, RSC Advances (accepted).
  72. Y. F.? Sun, F. C. Lei, S. Gao, B. C. Pan, J. F. Zhou, Y. Xie, “Atomically Thin Tin Dioxide Sheets for Efficient Catalytic Oxidation of Carbon Monoxide”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 52, 10569-10572 (2013).
  73. H. Li, Z. Chen, C. K. Tsang, R. Xiao, Z. Li, C. Lee, B. Nie, L. zheng, T. F. Huang, J. Lu, B. C. Pan and Y. Y. Li, “Electrochemical doping of anatase TiO2 in organic electrolytes for high-performance supercapacitors and photocatalysts”, Journal of Materials Chemistry A (accepted).
  74. Liang Lin, Jiajia Zhang, Yingying Zhou, “High-performance flexible electrochromic device based on facile semiconductor-to-metal transition realized by WO3 center dot 2H(2)O ultrathin nanosheets”, Scientific Reports ?3, 1936 (2013).
  75. Longxing Su, Yuan Zhu, Quanglin Zhang, B. C. Pan, Zhikang Tang, “Solar-blind wurtzite MgZnO alloy films stabilized by Be doping”, J. Phys. D- Applied Physics 46, 245103 (2013).
  76. Longxing Su, Yuan Zhu, Quanglin Zhang, B. C. Pan, Zhikang Tang, “Structure and optical properties of ternary alloy BeZnO and quaternary BeMgZnO films growth by molecular bean epitaxy “, Applied Surface Science 274, 341 (2013).
  77. 李鹏飞, 张艳革, 雷雪玲, 潘必才, "锗团簇Ge65,Ge70,Ge75的稳定结构及其电子结构性质", 物理学报 62, 14(2013) .
  78. J. J. Zhang, H. Y. He, Y. Xie, B. C. Pan, "Theoretical study on the tungsten-induced reduction of transition temperature and the degradation of optical properties for VO2", The Journal of Chemical Physics138, 114705 (2013) .
  79. Yu-Wei You, Xiang-Shan Kong, xue-Bang Wu, Yi-Chun Xu, Q. F. Fang, J. L. Chen, G.-N. Luo, C. S. Liu, B. C. Pan, Zhiguang Wang,"Dissolving trapping and detrapping mechanisms of hydrogen in bcc and fcc transition metals",AIP Advances 3, 012118 (2013).
  80. D. D. Li, C. Song, H. Y. He, C. S. Liu, B. C. Pan, Y. C. Wu, “The behavior of oxygen in liquid lead-bismuth eutectic”, J. Nuclear materials 437, 62-65 (2013).
  81. J. J. Zhang, H. Y. He, Y. Xie, B. C. Pan, “Giant reduction of transition temperature of Be-doped VO2”, Physical Chemistry Chemical Physics (accepted).
  82. Zhang, Xiaodong; Xie, Xiao; Wang, Hui; Zhang, Jiajia; Pan, Bicai; Xie, Yi,“Enhanced photoresponsive ultrathin g-C3N4 nanosheets for bioimaging”, Journal of the American Chemical Society 135, 18-21 (2013).
  83. L. Yang, H. Y. He, B. C. Pan,"Theoretical Prediction of New Carbon Allotropes", The Journal of Chemical Physics 138, 024502 (2013).
  84. Y. G. Zhang, H. Y. He, B. C. Pan, "Manipulating the Band Gap of ZnO/MgZnO Coaxial Nanowires by the Size and the Component of Mg", Physical Chemistry Chemical Physics 15 (8), 2932-2936 (2013).
  85. Xiang-Shan Kong, Yu-Wei You, Q.F. Fang, C.S. Liu, Jun-Ling Chen, G.-N. Luo, B.C. Pan, Zhiguang Wang, "The role of impurity oxygen in hydrogen bubble nucleation in tungsten", Journal of Nuclear Materials 433, 357-363 (2013).
  86. C. Xiao, J. J. Zhang, J. Xu, W. Tong, B. X. Cao, K. Li, B. C. Pan, H. B. Su, Y. Xie, "Quantum Tunneling of Magnetization in Ultrasmall Half-Metallic V3O4 Quantum Dots: Displaying Quantum Superparamagnetic State", Scientific Reports 2. 755 (2012).
  87. Y. G. Zhang, H. Y. He, B. C. Pan, " Structural Features and Electronic Properties of MgO Nanosheets and Nanobelts", J. Phys. Chem. C 116, 231030-23135 (2012).
  88. B. Y. Qu, H. Y. He, B. C. Pan, "Origin of the giant negative thermal expansion in Mn3(Cu0.5Ge0.5)N", Advances in Condensed Matter Physics Volume 2012, Article ID 913168, 7 pages.
  89. 何海燕，胡军，潘必才，"ZnO中若干p型杂质与氢相互作用行为的理论研究", 中国科学G 42(11), 1124-1134 (2012). (综述文章).
  90. Xiaodong Zhang, Jiajia Zhang, Jinyang Zhao, Bicai Pan, Mingguang Kong, Jing Chen,Yi Xie, "Half-metallic ferromagnetism in synthetic Co9Se8 nanosheets with atomic thickness", Journal of the American Chemical Society 134, 11908- 11911 (2012).
  91. Y.F. Sun, B. Y. Qu, Q. Liu, S. Gao, Z. X. Yan, W. S. Yan, B. C. Pan, S. Q. Wei, Y. Xie, " Highly efficient visible-light-driven photocatalytic activities in synthetic ordered monoclinic BiVO4 quantum tubes-graphene nanocomposites", Nanoscale   4 (12),   3761-3767 ( 2012).
  92. P. F. Li, B. C. Pan, " Transferable tight-binding potential for germanium", J. Phys: Condensed Matter 24, 305802 (2012).
  93. Ran Long, Bingyan Qu, Renchang Tan, Yongfu Sun, Xiaogang Tan, Wu Ying, Bicai Pan, Yujie Xiong and Yi Xie, "Identifying structural distortion in doped VO2 with IR spectroscopy", Phys. Chem. Chem. Phys., 14, 7225 (2012).
  94. L. Liu, F. Gao, T. Yao, Y. Xu,? M. Zhou, B. Y. Qu, B. C. Pan, C. Z. Wu, S. Q. Wei, Y. Xie, "New-phase VO2 micro/nanostructures: investigation of phase transformation and magnetic property", New Journal of Chemistry 36(3), 619 (2012).
  95. 司杭， 何海燕， 潘必才，"表面效应对Li掺杂的ZnO薄膜材料p型电导的影响"，物理学报 61 (15), 157301 (2012).
  96. X. L. Lei and B. C. Pan, "The geometries and proton transfer of hydrated divalent lead ion clusters [Pb(H2O)n]2+ (n=1-17)", Journal of Theoretical and Computational Chemistry 11 (5), 1149-1164 (2012).
  97. X. L. Lei, B. C. Pan, "The structural features of the hydrated ferrous ion clusters: [Fe(H2O)n]2+ (n=1-19)", J. Cluster Science 23(2), 311-324 (2012).
  98. Y. G. Zhang, H. Y. He, B. C. Pan, " An empirical law for the band gaps of MgZnO nanowires", J. Appl. Phys. 110, 124315 (2011).
  99. B. Y. Qu, H. Y. He, B. C. Pan, " The dynamical process of the phase transition from VO2(M) to VO2(R)", J. Appl. Phys. 110, 113517 (2011).
  100. B. Y. Qu, H. Y. He, B. C. Pan, "The elastic properties of Mn3(Cu1-xGex)N compounds", AIP advances 1, 042125 (2011).
  101. B. Y. Qu, L. Liu, Y. Xie, B. C. Pan, "Theoretical study of the new compound VO2(D)", Physics Letters A 375, 3474 (2011).
  102. Yongfu Sun, Bingyan Qu, Shishi Jiang, Changzheng Wu, Bicai Pan and Yi Xie, "Highly depressed temperature-induced metal-insulator transition in synthetic monodisperse 10-nm V2O3 pseudocubes enclosed by {012} facets",Nanoscale 3, 2609 (2011).
  103. H. Si, L. J. Peng, J. R. Morris, and B. C. Pan, " Theoretical Prediction of Hydrogen Storage on ZnO Sheet", J. Phys. Chem. C 115, 9053 (2011).
  104. Y. G. Zhang, H. Y. He, and B. C. Pan, "Structural phase transition and the related electronic and optical properties of MgZnO nanowires", EPJ B 80, 395 (2011).
  105. R. L. Zhou, Lei Wang, Baohua Zhang, and B. C. Pan, "Size- and Surface-dependant Electronic Structures of Crystalline SiC Nanotubes", J. Appl. Phys. 109, 084318 (2011).
  106. B. Y. Qu, B. C. Pan, "Nature of the Negative Thermal Expansion in Antiperovskite Compound Mn3ZnN", J. Appl. Phys. 108, 113920 (2010).
  107. H. Y. He, Y. Zhang, B. C. Pan, "Tuning electronic structure of graphene via tailoring structure: theoretical study",J. Appl. Phys. 107(11), 114322 (2010).
  108. X. L. Lei, B. C. Pan, "Structures, stability, vibration entropy and IR spectra of hydrated calcium ion clusters [Ca(H2O)n]2+ (n=1-20,27): a systematic investigation by density functional theory", J. Phys. Chem. A 114(28), 7595-7603(2010).
  109. H. Si, B. C. Pan, "Strain-induced semiconducting-metallic transition for ZnO zigzag nanoribbons", J. Appl. Phys. 107, 094313 (2010).
  110. B. Xu, B. C. Pan, "The effect of hydrogen and oxygen atoms on the adsorbed gallium inside defective carbon nanotubes", The European Physical Journal B 73(4), 413 (2010).
  111. R. L. Zhou, L. Wang, B. C. Pan,"Elastic and melting properties of crystalline SiC nanotube",J. Phys. Chem. C 114, 8199 (2010).
  112. G. Y. Gou, B. C. Pan, L. Shi, "Noncovalent functionalization of BN nanotubes with perylene derivative molecules: ab initio study", ACS nano 4(3), 1313-1320 (2010).
  113. H. Y. He, B. C. Pan, “Electronic Structures and Raman Features of a Carbon Nanobud”, J. Phys. Chem. C 113, 20822 (2009) .
  114. L. J. Sun, J. Hu, H. Y. He, X. P. Wu, X. Q. Xu, B. X. Lin, Z. X. Fu, B. C. Pan, "Effects of S incorporation on Ag substitutional acceptors in ZnO:(Ag,S) thin films", Solid State Communications 149, 1663 (2009).
  115. R. L. Zhou, L. Y. Zhao, B. C. Pan, "'Compressing-liquid'-- An efficient global search strategy for clusters", J. Chem. Phys.131, 034108 (2009).
  116. H. Y. He, J. Hu, B. C. Pan, "Hydrogen in Ag-doped ZnO: theoretical calculations",J. Chem. Phys. 130, 204516 (2009).
  117. B. Xu, B. C. Pan, "Effects of nitrogen vacancies on transition-metal-doped GaN: An ab initio study", J. Appl. Phys. 105, 103710 (2009).
  118. J. Hu, H. Y. He, B. C. Pan, "Theoretical study of H diffusion behavior and the vibrational properties of Li-H complexes in ZnO", J. Phys. Chem. C 113, 11381 (2009).
  119. J. Hu, B. C. Pan, "The optical and vibrational properties of dominant defects in undoped ZnO: A first-principles study", J. Appl. Phys. 105, 083710 (2009).
  120. H. Y. He, B. C. Pan, "Studies on structural defects in carbon nanotubes", Front. Phys. China, 4, 297 (2009).
  121. G. Y. Gou, B. C. Pan, L. Shi, "The nature of radiative transitions in O-doped boron nitride nanotubes", J. Am. Chem. Soc.131, 4839(2009).
  122. K. Li, H. Y. He, B. Xu, B. C. Pan, "The stabilities of gallium nanowires with different phases encapsulated in a carbon nanotue", J. Appl. Phys. 105, 054308 (2009).
  123. J. Hu and B. C. Pan, "Surface effect on the size- and orientation-dependent elastic properties of single-crystal ZnO nanostructures", J. Appl. Phys. 105, 034302 (2009).
  124. B. Xu and B. C. Pan, "Study of Gallium fragments encapsulated in single-walled carbon nanotubes", J. Phys. Chem. C 113, 567 (2009).
  125. G. Y. Gou, B. C. Pan, and L. Shi, "Theoretical study of the size-dependent stabilities of intrinsic defects in a polar BN nanotubes with finite length", J. Phys. Chem. C 112, 19142 (2008).
  126. J. Hu and B. C. Pan, "Formation and dissociation of a Cu-H complex in ZnO", J. Phys. Chem. C 112, 19142 (2008). .
  127. H. Y. He and B. C. Pan, "Electronic structures and vibrational properties of a carbon nanotube with adsorption of small hydrocarbon radicals ", J. Phys. Chem. C 112, 18876 (2008).
  128. Wenhan Du, Bing Wang, Lei Xu, Zhenpeng Hu, Xuefeng Cui, B. C. Pan, Jinlong Yang, J. G. Hou, "Identifying atomic geometry and electronic structure of (2x 3)-Sr/Si(100) surface and its initial oxidation", J. Chem. Phys. 129, 164707 (2008).
  129. J. Hu and B. C. Pan, "Electronic structures of defects in ZnO: hybrid density functional studies", J. Chem. Phys. 129, 154706 (2008).
  130. G. Y. Gou, B. C. Pan, and L. Shi, "Interaction of Iron atoms with pristine and defective (8,0) boron nitride nanotubes", J. Phys. Chem. C 112, 13571 (2008).
  131. 徐 波, 潘必才, "碳纳米管中α-Ga和β-Ga纳米线相对稳定性的理论研究"，物理学报 57, 6526 (2008).
  132. R. L. Zhou and B. C. Pan, "Low-lying isomers of Si-n(+) and Si-n (-) (n=31 – 50) clusters", J. Chem. Phys. 128, 234302 (2008) .
  133. J. Hu, X. W. Liu, and B. C. Pan, " A study of the size-dependent elastic properties of ZnO nanowires and nanotubes", Nanotechnology 19, 285710 (2008) .
  134. X. W. Liu, J. Hu, B. C. Pan,"The composition-dependent mechanical properties of Si/Ge core-shell nanowires", Physica E 40, 3042 (2008).
  135. J. Hu, H. Y. He, B. C. Pan,"Hydrogen diffusion behavior in N doped ZnO: First-Princiles Study", J. Appl. Phys. 103, 113706 (2008) .
  136. R. L. Zhou, B. C. Pan, "Improved endohedral fullerenelike structures of silicon clusters Si31-Si39 by density functional calculations", Eur. Phys. J. D 47, 367 (2008) .
  137. B. C. Pan, H. Y. He, "Molecular dynamics simulations of the metallic behavior of the Si (100) surface at high temperatures", Phys. Rev. B 77, 113301 (2008) .
  138. H. Y. He, B. C. Pan, "Characteristic vibrational modes of a single vacancy in a zigzag carbon nanotube", Phys. Rev. B 77, 073410 (2008) .
  139. H. Y. He, B. C. Pan, "Diffusion of small hydrocarbon radicals on the outer wall of a (9,0) carbon nanotube", Physica E 40, 5420 (2008).
  140. B. Xu, B. C. Pan, "Interaction between gallium atoms and the inner wall of single-walled carbon nanotubes", Nanotechnology 19, 075706 (2008) .
  141. K. Li, B. C. Pan, "Diffusion of an extra Ga in GaAs (001)(2x4) rich-As surface", Chinese Journal of Chemical Physics 21, 69 (2008) .
  142. G. Y. Gou, B. C. Pan*, and L. Shi, "Theoretical study of sized-dependent properties of BN nanotubes with intrinsic defects", Phys. Rev. B 76, 155414 (2007) .
  143. R. L. Zhou, B. C. Pan*, "Structural features of silicon clusters Sin (n=40-57, 60)", Phys. Lett. A 368, 396 (2007).
  144. R.L. Zhou, B. C. Pan*, "Identification of silicon clusters by electron diffraction spectra", J. Phys. Chem. C 111, 5850 (2007) .
  145. R. L. Zhou, H. Y. He, B. C. Pan*, "Enhancing the topological structures of defected carbon nanotubes with adsorbed hydrocarbon radicals at low temperatures", Phys. Rev. B 75, 113401 (2007) .
  146. Lan Chen, B. C. Pan, Hongjun Xiang, Bing Wang, Jinlong Yang, J. G. Hou, and Qingshi Zhu,"Observation of local electronic structures of adatom vacancies in Si (111)(7′7) surface in real space", Phys. Rev. B 75, 085329(2007) .
  147. B. Xu, B. C. Pan, "Stability of Ga6N6 clusters in a nitrogen environment", Eur. Phys. J. D 41, 121 (2007) .
  148. B. Xu, B. C. Pan, "Size-dependent electronic and optical properties of GaN nanotubes studied using LDA calculations", Phys. Rev. B 74, 245402 (2006) .
  149. B. Xu, B. C. Pan, "The effect of atomic vacancies and grain boundaries on the mechanical property of single-crystal GaN nanotubes", J. Appl. Phys. 99, 104314 (2006) .
  150. R. L. Zhou, B. C. Pan, "Possible lowest-reactivity structure of Silicon cluster Si45", Phys. Rev. B 73, 045417 (2006) .
  151. B. C. Pan, "Electronic structures of an extra Si atom diffusing in the Si (111)(7x7) surface", Surface Science 599, 85 (2005) .
  152. A. J. Lu, B. C. Pan, J. G. Han, "Electronic and vibrational properties of diamondlike hydrocarbons", Phys. Rev. B 72, 035447 (2005) .
  153. B. Xu, A. J. Lu, B. C. Pan, Q. X. Yu, "Atomic structures and mechanical properties of single-crystal GaN nanotubes", Phys. Rev. B 71,125434 (2005) .
  154. A. J. Lu, B. C. Pan, "Interaction of hydrogen with vacancies in a (12,0) carbon nanotube", Phys. Rev. B 71, 165416 (2005) .
  155. A. J. Lu, B. C. Pan, "Nature of single vacancy in achiral carbon nanotubes", Phys. Rev. Lett. 92, 105504 (2004) .
  156. B. C. Pan, R. Biswas, "Structure and simulation of hydrogenated nanocrystalline silicon", J. Appl. Phys. 96, 6247 (2004) .
  157. A. H. Mahan, R. Biswas, L. M. Gedvilas, D. L. Williamson, and B. C. Pan, "On the influence of short and medium range order on the material band gap in hydrogenated amorphous silicon", J. Appl. Phys. 96, 3818 (2004).
  158. X. L. Zhu, X. C. Zeng, Y. A. Lei, B. C. Pan, "Structures and Stabilities of medium silicon clusters II: Ab initio molecular orbital calculation of Si12-Si20", J. Chem. Phys. 120, 8985 (2004).
  159. B. C. Pan, R. Biswas, "Simulation of Hydrogen evolution from nano-crystalline silicon", J. Non-Crystal. Solids 333, 44 (2004).
  160. A. J. Lu, B. C. Pan, "Study of single vacancies in single-walled carbon nanotubes based on a tight-binding model", Physics (in Chinese) 33, 878 (2004).
  161. Z. T. Ma, Y.H. Lu, P. Wang, Y. Cao, B. C. Pan, H. Ming, "Advances in research on left-handed materials", Physics (in Chinese) 33, 497(2004).
  162. R. Biswas, B. C. Pan, "Mechanisms of metastability in hydrogenated amorphous silicon",（Review article） Solar Energy Materials & Solar Cells, 78, 447(2003).
  163. R. Biswas, B. C. Pan, Y.Y. Ye, "Metastability of amorphous silicon from silicon network rebonding", Phys. Rev. Lett. 88, 205502 (2002).
  164. B. C. Pan, "Geometric structures, electronic properties, and vibrational frequenties of small tellurium clusters", Phys. Rev. B 65, 085407(2002)。
  165. R. Biswas, B. C. Pan, "Defect kinetics in new model of metastability in a-Si:H", J. Non-Cryst. Solids 299，507（2002）。
  166. B. C. Pan, "Tight-bonding potential for hydrocarbons", Phys. Rev. B 64, 155408 (2001)。
  167. Di-Li Hu, Bi-Cai Pan, Jia-Ming Li, "Properties of single-wall carbon nanotubes woth finite lengths", Chin. Phys. Lett. 18, 653 (2001)。
  168. B. C. Pan, "Tight-binding potential with correction of bonding environment for silicon-hydrogen", 物理学报, 50, 268 (2001)。
  169. B. C. Pan, J.G. Han, Jinlong Yang and Shihe Yang, "Theoretical studies of neutral and cationic selenium clusters", Phys. Rev. B 62, 17026 (2000)。
  170. B. C. Pan, W.S.Yang, Jinlong Yang, "Formation energies of toplogical defects in carbon nanotubes", Phys. Rev. B 62, 12652 (2000)。
  171. Han Juguan, B. C. Pan, and Y.Y. Shi, "Ab initio theoretical investigation on geometry and electronic structure of H8Si8O16 and H8Si7TiO12 clusters"
    (H8Si8O12和H8Si7TiO12 团簇的几何构型和电子结构的从头算研究), 化学物理学报. 13, 661 (2000)。
  172. Ming Pei, W. Wang, B. C. Pan, Y.P. Li, "Tight Binding Calculations of Defects in Silicon", Chin. Phys. Lett. 17, 215 (2000)。
  173. R. Biswas, Y.-P. Li, B. C. Pan, "Isotopic effect between hydrogen and deuterium emission in silicon", J. Non-Cryst. Solids 266, 176 (2000)。
  174. C.Z. Wang, B. C. Pan and K.M. Ho, "Environment-dependent tight-binding potential model for Silicon", J. Phys: Cond. Matt. 11, 2043 (1999)。
  175. C.Z. Wang, B. C. Pan, J.B. Xiang and K.M. Ho, "Adatom vacancies on the Si(111)(7x7) surface", Surf. Sci. Lett. 426, L697 (1999)。
  176. K.M. Ho, A. A. Shvartsburg, Bicai Pan, Zhong-Yi Lu, C.Z. Wang, J.G. Wacher, J.L. Fye and Martin F. Jarrold, "Structures of medium-sized silicon clusters", Nature (London) 392, 582 (1998)。
  177. B. C. Pan, C.Z. Wang, D.E. Turner, K.M. Ho, "Structures and properties of Si13 isomers", Chem. Phys. Lett. 292, 75 (1998)。
  178. R. Biswas and B. C. Pan, "Microscopic nature of Staebler-Wronski defect formation in amorphous silicon", Appl. Phys. Lett. 72, 371 (1998)。
  179. R. Biswas, Qiming Li, Bicai Pan and Y. Yoon，"Mechanism for hydrogen diffusion in amorphous silicon", Phys. Rev. B 57, 2253 (1998)。
  180. R. Biswas, Y.P. Li and B. C. Pan, "Enhanced stability of deuterium in silicon", Appl. Phys. Lett. 72, 3500 (1998)。
  181. B. Liu, Zhong-Yi Lu, B. C. Pan, C.Z. Wang, K.M. Ho, A.A. Shvartsburg, M.F. Jarrold, "Ionization of medium-sized silicon clusters and the geometries of the cations", J.Chem. Phys. 109, 9401 (1998).