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硕士报考志愿采集    更新日期：2020年4月22日
姓 名 居学海 性 别 男
出生年月 1963年11月 籍贯 湖北武穴
民 族 汉族 政治面貌 无党派人士
最后学历 研究生毕业 最后学位
技术职称 教授 导师类别 博士生导师
导师类型 校内 兼职导师 否
行政职务 Email xhju@njust.edu.cn
工作单位 邮政编码 210094
通讯地址 南京理工大学化工学院
单位电话 84315947-801
个人主页
指导学科
学科专业(主) 080501|材料物理与化学 招生类别 博、硕士 所在学院 化学与化工学院
研究方向 1、高能量密度材料的分子设计。用量子化学与分子动力学模拟相结合的方法，从分子、原子、电子等多层次上研究高能量密度材料的物理、化学行为与规律，新型含能材料分子的改进和设计。 2、功能材料的计算机模拟.对功能材料进行分子动力学模拟.研究结构与性能的关系.
学科专业（辅） 070304|物理化学 招生类别 硕士 所在学院 化学与化工学院
研究方向
社会、学会及学术兼职

南京理工大学学报(自然科学版)编委, 2010-

Current Chemistry Letters 编委, 2012-

Central European Journal of Energetic Materials (Cent. Eur. J. Energ. Mater.) 编委 2013-

中国化学会会员、江苏省高性能计算专委会会员

科研项目

1、XXX. 军委科技委, 经费60万

2、XXX. 政府基金, 经费70万

3、XXX模拟计算, 总装项目, 经费50万

4、HATO炸药安全性与组分间相互作用的分子模拟. 横向课题, 经费26万

发表论文
  1. Zhi-Wei He, Su-Qin Zhou, Xue-Hai Ju*, Zu-Liang Liu. Computational Investigation on 2,6-Diamino-3,5-dinitropyridine-1-oxide Crystal. Struct. Chem., 2010, 21, 651−656
  2. 李玉芳, 廖  昕, 居学海*, 仪建华, 徐司雨. 多叠氮基嗪异构化反应的密度泛函理论研究. 含能材料, 2010, 18, 241-246
  3. Xin Liao, Xue-Hai Ju*, Feng-Qi Zhao, Jian-Hua Yi. Substituent Effects on Thermodynamic and Detonation Properties of Polynitrobenzenes. Propellants Explos. Pyrotech., 2010, 35(6), 567−571
  4. Chenggang Gu, Xuehai Ju, Xin Jiang, Kai Yu, Shaogui Yang, Cheng Sun. Improved 3D-QSAR analyzes for the predictive toxicology of polybrominated diphenyl ethers with CoMFA/CoMSIA and DFT. Ecotox. Environ. Safe., 2010, 73, 1470−1479
  5. 周素芹, 程晓春, 居学海*, 朱小红. 储氢材料研究进展. 材料科学与工程学报, 2010, 28(5), 783−790
  6. Su-Qin Zhou, Feng-Qi Zhao, Xue-Hai Ju*, Xiao-Chun Cheng, Jian-Hua Yi. A Density Functional Theory Study of Adsorption and Decomposition of Nitroamine Molecules on the Al(111) Surface. J. Phys. Chem. C, 2010, 114 (20), 9390–9397
  7. Xiao-Wei Fan, Cheng-Gang Gu, Gong Chen, Xue-Hai Ju*. Theoretical Studies on Energetic Property and Stability of Pyrazine and Pyridine Derivatives. Chin. J. Chem., 2010, 28(12), 2364−2370
  8. Su-Qin Zhou, Su-Min Zhou, Tao Hu, Xue-Hai Ju*. Density Functional Theory Study on (LiNH2)n (n = 1~5) Clusters. J. Mol. Model., 2011, 17, 235–242
  9. Cai-Chao Ye, Li-Feng Xie, Xue-Hai Ju*. Theoretical Study on Thermodynamic Properties and Stabilities of n-Silanes. Phosphorus Sulfur Silicon Relat. Elem., 2011, 186(9), 1948−1961
  10. Ling Qiu, Jian-guo Lin, Xue-hai Ju, Xue-dong Gong, Shi-neng Luo. Structural Investigation of Technetium-Diphosphonate Complex 99mTc-MDP. Chin. J. Chem. Phys., 2011, 24(3), 295−304
  11. Ling Qiu, Jian-Guo Lin, Xue-Dong Gong, Xue-Hai Ju, Shi-Neng Luo. Theoretical Studies on Electronic Structure and Absorption Spectrum of Prototypical Technetium-Diphosphonate Complex 99mTc-MDP. Bull. Korean Chem. Soc., 2011, 32(7), 2358−2368
  12. Ming-Dao Zhang, Hao Pan, Xue-Hai Ju, Ya-Jun Ji, Ling Qin, He-Gen Zheng and Xing-Fu Zhou. Improvement of dye-sensitized solar cells' performance through introducing suitable heterocyclic groups to triarylamine dyes. Phys. Chem. Chem. Phys., 2012, 14, 2809−2815
  13. L.-F. Xie, C.-C. Ye, X.-H. Ju*, F.-Q. Zhao. Theoretical Study on Dimers of 2,6-Diamino-3,5-dinitropyridine and its N-oxide. J. Struct. Chem., 2012, 53(4), 659−664
  14. Su-Qin Zhou, Xue-Hai Ju*, Xu Gu, Feng-Qi Zhao, Jian-Hua Yi. Adsorption of 2,4,6-Trinitrotoluene on Al (111) Surface: Periodic DFT Calculations. Struct. Chem., 2012, 23, 921–930
  15. 胡辰尧, 王  涛, 居学海*, 曾秀琳. 杂环芳胺结构与致癌/致突性的密度泛函研究. 南京理工大学学报, 2012, 36, 348−352
  16. Su-Qin Zhou, Xue-Hai Ju*, Feng-Qi Zhao, Si-Yu Xu. Periodic DFT study of adsorption of nitroamine molecule on α-Al2O3(001) surface. Appl. Surf. Sci., 2012, 258, 7334−7342
  17. Jian-Ying Zhao, Feng-Qi Zhao, Xue-Hai Ju*, Hong-Xu Gao, Su-Qin Zhou. Density Functional Theory Studies on the Adsorption of NH2NO2 on Al13 Cluster. J. Clust. Sci., 2012, 23(2), 395−410
  18. Cai-Chao Ye, Feng-Qi Zhao, Xue-Hai Ju*. Strain Energy Calculations of Caged Silanes. Phosphorus Sulfur Silicon Relat. Elem., 2012, 187(8), 997−1002
  19. Xiu-Lin Zeng, Xue-Hai Ju*, Si-Yu Xu. Interatomic Potential and Thermodynamic Property of Diatomic Uranium. Adv. Mater. Res., 2012, 550-553, 2810−2813
  20. Shan-Qisong Huang, Xiu-Lin Zeng, Xue-Hai Ju*, Si-Yu Xu. Density Functional Theory Study of Magnesium Surface. Adv. Mater. Res., 2012, 554-556, 1609−1612
  21. Xiu-Lin Zeng, Xue-Hai Ju*, Hong-Xu Gao. Theoretical Study of 4,10-Dinitro-2,6,8,12- tetraoxa-4,10-diaza-tetracyclododecane (TEX). Adv. Mater. Res., 2012, 554-556, 1618−1623
  22. Guodong Tang*, Jianying Zhao, Zhengjing Jiang, Shanshan Kou, Xuehai Ju*, and Changmei Wei. DFT and ab initio Study on Non-Linear Optical (NLO) Properties of Some Organic Complexes with Different Conjugate Linker and Substituent Groups. Optics and Spectroscopy, 2012, 113(3), 240–258
  23. Yongxing Tang; Hongwei Yang, Jianhua Shen, Bo Wu, Xuehai Ju, Chunxu Lu, Guangbin Cheng. Synthesis and Characterization of 1,1'-Azobis(5-methyltetrazole). New J. Chem., 2012, 36, 2447−2450
  24. 曾秀琳, 李敏, 居学海*. 柴油中烷烃热分解性能的理论研究. 计算机与应用化学, 2012, 29, 661−664
  25. 居学海*, 叶财超, 徐司雨. 含能材料的量子化学计算与分子动力学模拟综述. 火炸药学报, 2012, 35(2), 1−9
  26. Cai-Chao Ye, Xue-Hai Ju*, Feng-Qi Zhao, Si-Yu Xu. Adsorption and Decomposition Mechanism of 1,1-Diamino-2,2-dinitroethylene on Al(111) Surface by Periodic DFT Calculations. Chin. J. Chem., 2012, 30, 2539−2548
  27. Ming-Dao Zhang, Hao Pan, Xue-Hai Ju, Ya-Jun Ji, Ling Qin, He-Gen Zheng*, Xing-Fu Zhou*.  Improvement of dye-sensitized solar cells' performance through introducing suitable heterocyclic groups to triarylamine dyes. Phys. Chem. Chem. Phys., 2012, 14, 2809−2815
  28. Ming-Dao Zhang, Hai-Xian Xie, Xue-Hai Ju, Ling Qin, Qing-Xiang Yang, He-Gen Zheng and Xing-Fu Zhou. D-D-π-A organic dyes containing 4,4’-di(2-thienyl)-triphenylamine moiety for efficient dye-sensitized solar cells. Phys. Chem. Chem. Phys., 2013, 15, 634−641
  29. Xue-Hai Ju*, Xin Liao. Electronic Mobilities of Fluorinated Oligoacenes. Int. J. Mater. Res., 2013, 104(1), 109−113
  30. Xiu-lin Zeng*, Si-yu Xu, Xue-hai Ju*. Potential Function and Thermodynamic Property of UO. Chin. J. Chem. Phys., 2013, 26(1), 51−53
  31. Guodong Tang, Rongqing Li, Shanshan Kou, Hu Zhou, Yu Zhang, Xuehai Ju and Changmei Wei. DFT Study of the Effect of Different Metals on Structures and Electronic Spectra of Some Organic-Metal Compounds as Sensitizing Dyes. Asian J. Chem., 2013, 25(7), 3633−3643
  32. Min Li, Li-Feng Xie, Xue-Hai Ju*, Feng-Qi Zhao. Theoretical study on intramolecular hydrogen transfer of 1-methylbutyl peroxide radical. Petrol. Chem., 2013, 53, 431−437
  33. Jian-Ying Zhao, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju*. DFT studies on Doping Effect of Al12X: Adsorption and Dissociation of H2O on Al12X Clusters. J. Phys. Chem. A, 2013, 117, 2213−2222
  34. Jian-Ying Zhao, Xue-Hai Ju*, Feng-Qi Zhao, Hong-Xu Gao. DFT Studies of Adsorption and Dissociation of H2O on the Al13 Cluster: Origins of Reactivity and the Mechanism for H2 Release. J. Mol. Model., 2013, 19, 1789−1799
  35. Cai-Chao Ye, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju*. Adsorption and decomposition mechanism of hexogen (RDX) on Al(111) surface by periodic DFT calculations. J. Mol. Model., 2013, 19, 2451−2458
  36. Li Xiao-Hong*, Zhao Feng-Qi, Xu Si-Yu, Ju Xue-Hai*. Molecular dynamics simulation on miscibility of trans-1,4,5,8-tetranitro-1,4,5,8-tetraazadecalin (TNAD) with some propellants. J. Mol. Model., 2013, 19, 2391−2397
  37. Yongxing Tang, Hongwei Yang, Bo Wu, Xuehai Ju, Chunxu Lu, Guangbin Cheng. Synthesis and Characterization of a Stable, Catenated N11 Energetic Salt. Angew. Chem. Int. Ed., 2013, 52, 4875 –4877
  38. Xiu-Lin Zeng*, Xue-Hai Ju*. Density Functional Theory Study of Intermolecular Interaction between RDX and H2O. Adv. Mater. Res., 2013, 750-752, 1848−1851
  39. Xiu-Lin Zeng*, Shan-Qisong Huang, Xue-Hai Ju*. Ab initio study on the reaction of uranium with oxygen. J. Radioanal. Nucl. Chem., 2013, 298, 481−484
  40. Xiao-Hong Li*, Xue-Hai Ju*. Density functional theory study on (Mg(BH4))n (n = 1-4) clusters as a material for hydrogen storage. Comput. Theor. Chem., 2013, 1025, 46–51
  41. ZENG Xiu-Lin, HUANG Shan-Qisong, JU Xue-Hai*. Density Functional Study of the Gas-Phase Reaction of U+ with CO2. Acta Phys. Chim. Sin., 2013, 29, 2308−2312
  42. Cai-Chao Ye, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju*. A DFT Study of Adsorption and Decomposition of Hexahydro-1,3,5-trinitro-1,3,5-triazine on Mg(0001) Surface. J. Mol. Model., 2013, 19, 4459−4465
  43. Cai-Chao Ye, Feng-Qi Zhao, Si-Yu Xu, and Xue-Hai Ju*. Density functional theory studies on adsorption and decomposition mechanism of FOX-7 on Al13 clusters. Can. J. Chem., 2013, 91, 1207–1212
  44. Kadali Chaitanya*, Xue Hai Ju, B. Mark Heron, Christopher D. Gabbutt. Vibrational spectra and static vibrational contribution to first hyperpolarizability of naphthopyrans.A combined experimental and DFT study. Vib. Spectrosc., 2013, 69, 65–83
  45. Huarong Li, Yuanjie Shu, Shijie Gao, Ling Chen, Qing Ma, Xuehai Ju. Easy methods to study the smart energetic TNT/CL-20 co-crystal. J. Mol. Model., 2013, 19, 4909–4917
  46. Jian-Ying Zhao, Yu Zhang*, Feng-Qi Zhao, Xue-Hai Ju*. Adsorption of Carbon Dioxide on Al12X Clusters Studied by Density Functional Theory: Effect of Charge and Doping. J. Phys. Chem. A, 2013, 117, 12519–12528
  47. Su-Qin Zhou, Deng-Hao Li, Feng-Qi Zhao, Xue-Hai Ju*. A DFT Study of Adsorption and Decomposition of Nitroamine Molecule on Mg(001) Surface. Struct. Chem., 2014, 25(2), 409-417
  48. Yang-Yang Wu, Feng-Qi Zhao, Xue-Hai Ju*. DFT study on Structure and Stability of MgBn±m Clusters. Comput. Theor. Chem., 2014, 1027, 151–159
  49. Jian-Ying Zhao, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju*. Theoretical study of the geometries and decomposition energies of CO2 on Al12X: Doping effect of Al12X. J. Mol. Graph. Model., 2014, 48, 9–17
  50. GONG Cheng-Zhang, ZENG Xiu-Lin, JU Xue-Hai*. Comparative PM6 and PM3 Study on Heats of Formation for High Energetic Materials. Comput. Appl. Chem., 2014, 31(4), 445–450
  51. 曾秀琳, 李  敏, 居学海*. 柴油十六烷值改进剂的理论研究. 化学研究与应用, 2014, 26, 556–560
  52. Hua-Rong Li, Yuan-Jie Shu, Chi Song, Ling Chen, Rui-Juan Xu, Xue-Hai Ju. The smart precursors of energetic-energetic co-crystals from eutectics precursors. Chin. Chem. Lett., 2014, 25, 783–786
  53. Yongxing Tang, Hongwei Yang, Xuehai Ju, Hui Huang, Chunxu Lu and Guangbin Cheng*. A novel N–N bond cleavage in 1,5-diaminotetrazole: synthesis and characterization of 5-picrylamino-1,2,3,4-tetrazole (PAT). J. Mater. Chem. A, 2014, 2, 4127-4131
  54. Kadali Chaitanya, Xue-Hai Ju*, B. Mark Heron. Theoretical Study on the Light Harvesting Efficiency of Zinc Porphyrin Sensitizers for DSSCs. RSC Adv., 2014, 4, 26621–26634
  55. Cai-Chao Ye, Feng-Qi Zhao, Si-Yu Xu, and Xue-Hai Ju*. Density functional theory studies of methanol adsorption and decomposition mechanism on Al13 clusters. Can. J. Chem., 2014, 92, 293–298
  56. Yang-Yang Wu, Feng-Qi Zhao, Xue-Hai Ju*. A comparison of the accuracy of semi-empirical PM3, PDDG and PM6 methods in predicting heats of formation for organic compounds. J. Mex. Chem. Soc., 2014, 58, 223–239
  57. Cai-Chao Ye, Jie Sun, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju*. DFT Study for Adsorption and Decomposition Mechanism of Trimethylene Oxide on Al(111) Surface. Bull. Korean Chem. Soc., 2014, 35(7), 2013−2018
  58. Hai-Lang Jia, Ze-Min Ju, Hong-Xia Sun, Xue-Hai Ju, Ming-Dao Zhang, Xing-Fu Zhou, He-Gen Zheng*. Improvement of photovoltaic performance of DSSCs by modifying panchromatic zinc porphyrin dyes with heterocyclic units. J. Mater. Chem. A, 2014, 2, 20841−20848
  59. Xiao-hong Li*, Xue-hai Ju*. Molecular Dynamic Simulation of Melting Points of trans-1,4,5,8-tetranitro-1,4,5,8-tetraazadacalin (TNAD) with Some Propellants. Chin. J. Chem. Phys., 2014, 27(4), 412−418
  60. Bo Wu, Zhixin Wang, Hongwei Yang,* Qiuhan Lin, Xuehai Ju, Chunxu Lu, and Guangbin Cheng*. Synthesis and characterization of a new family of energetic salts based on guanidinium cation containing furoxanyl functionality. RSC Adv., 2014, 4 (102), 58243–58251
  61. Bo Wu, Hongwei Yang,* Zhixin Wang, Qiuhan Lin, Xuehai Ju, Chunxu Lu, and Guangbin Cheng*. Synthesis and Characterization of New Energetic Derivatives Containing High Nitrogen Content Moiety and Picryl Group: A New Strategy for Incorporating the Picryl Functionality. RSC Adv., 2014, 4 (95), 53282–53290
  62. Yongxing Tang, Hongwei Yang, Jianhua Shen, Bo Wu, Xuehai Ju, Chunxu Lu, Guangbin Cheng*. 4-(1-Amino-5-aminotetrazolyl)methyleneimino-3-methylfuroxan and its derivatives—synthesis, characterization, and energetic properties. Eur. J. Inorg. Chem., 2014, (7), 1231–1238
  63. Jun Yin, Yong Hu, Xue-Hai Ju*. Theoretical Investigations on Charge-Transfer Properties of Pentacenequinone Derivatives as n-type Organic Semiconductors. J. Mol. Model., 2014, 20, 2460
  64. Yang-Yang Wu, Feng-Qi Zhao, Si-Yu Xu, and Xue-Hai Ju*. Access to novel graphene-like sheet of hydroboron: First-principles investigation. Chem. Asian J., 2015, 10(2), 362–369
  65. Kadali Chaitanya, Xue-Hai Ju*, B. Mark Heron. Can elongation of the π-system in triarylamine derived sensitizers with either benzothiadiazole and/or ortho-fluorophenyl moieties enrich their light harvesting efficiency? – A Theoretical Study. RSC Adv., 2015, 5, 3978−3998
  66. Cai-Chao Ye, Qi An, William A. Goddard III,* Tao Cheng, Wei-Guang Liu, Sergey V. Zybin and Xue-Hai Ju. Initial decomposition reaction of di-tetrazine-tetroxide (DTTO) from quantum molecular dynamics: implications for a promising energetic material. J. Mater. Chem. A, 2015, 3, 1972–1978
  67. Cai-Chao Ye, Qi An, William A. Goddard, III,* Tao Cheng, Sergey Zybin, and Xue-hai Ju. Initial Decomposition Reactions of Bicyclo-HMX [BCHMX or cis-1,3,4,6-Tetranitrooctahydroimidazo- [4,5-d]imidazole] from Quantum Molecular Dynamics Simulations. J. Phys. Chem. C, 2015, 119 (5), 2290–2296
  68. Jun Yin, Kadali Chaitanya and Xue-Hai Ju*. Structures and charge transport properties of "selenosulflower" and its selenium analogue "selflower": computer-aided design of high-performance ambipolar organic semiconductors. J. Mater. Chem. C, 2015, 3, 3472–3481 DOI:10.1039/c4tc02655a
  69. Jun Yin, Kadali Chaitanya and Xue-Hai Ju*. Theoretical Study on Charge Mobilities of Pentafluorophenyl-Appended Bisthiazole Derivatives. Comput. Theor. Chem., 2015, 1062, 56–64
  70. Ze-Min Ju, Hai-Lang Jia, Xue-Hai Ju, Xing-Fu Zhou, Zhi-Qiang Shi, He-Gen Zheng* and Ming-Dao Zhang*. Improvement of dye-sensitized solar cells performance through introducing different heterocyclic groups to triarylamine dyes. RSC Adv., 2015, 5, 3720–3727
  71. Yongxing Tang, Hongwei Yang, Xuehai Ju, Chunxu Lu and Guangbin Cheng*. Novel Energetic Compounds Based on 5-Methyl-1-aminotetrazole. J. Energetic Mater., 2015, 33, 145–154
  72. Ling Qiu, Qingzhu Liu, Yang Wang, Tengfei Wang, Hui Yang, Xuehai Ju, Shineng Luo, Jianguo Lin. DFT investigations on the structure and properties of MBP dimers and crystal with strong hydrogen-bonding interactions. Struct. Chem., 2015, 26(3), 845–858
  73. Yang-Yang Wu, Si-Yu Xu, Feng-Qi Zhao, Xue-Hai Ju*. A dsorption and dissociation of H2 on Bn and MgBn (n = 2–7) clusters: a DFT investigation. J. Clust. Sci., 2015, 26(3), 983−999
  74. Yang-Yang Wu, Feng-Qi Zhao, Si-Yu Xu, and Xue-Hai Ju*. A DFT study of adsorption and dissociation of iso-propyl nitrate on Al (111) surface. Can. J. Chem., 2015, 93(3): 362–367
  75. Cai-Chao Ye, Qi An, Tao Cheng, Sergey V. Zybin, Saber Naserifar, Xue-Hai Ju and William A Goddard III*. Reaction Mechanism from Quantum Molecular Dynamics for the Initial Thermal Decomposition of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-  triazine-1,3,5-trioxide (MTO3N), Promising Green Energetic Materials. J. Mater. Chem. A, 2015, 3, 12044-12050
  76. Qiong Yu, Zhixin Wang, Hongwei Yang*, Bo Wu, Qiuhan Lin, Xuehai Ju, Chunxu Lu and Guangbin Cheng*. N-Trinitroethyl-substituted azoxyfurazan: high detonation performance energetic materials. RSC Adv., 2015, 5, 27305–27312
  77. Qiong Yu, Zhixin Wang, Bo Wu, Hongwei Yang, Xuehai Ju, Chunxu Lu and Guangbin Cheng. A study of N-trinitroethyl-substituted aminofurazans: high detonation performance energetic compounds with good oxygen balance. J. Mater. Chem. A, 2015, 3, 8156–8164
  78. Bo Wu, Zhixin Wang, Hongwei Yang,* Qiuhan Lin, Xuehai Ju, Chunxu Lu, and Guangbin Cheng*. Synthesis and characterization of a new family of energetic salts based on a guanidinium cation containing a picryl moiety. New J. Chem., 2015, 39, 893–901
  79. Jun Yin, Kadali Chaitanya and Xue-Hai Ju*. Theoretical study of the fluorination effect on charge transport properties in fused thiophene derivatives. RSC Adv., 2015, 5, 65192–65202
  80. Hai-Lang Jia, Ming-Dao Zhang, Ze-Min Ju, He-Gen Zheng* and Xue-Hai Ju*. Picolinic Acid as An Efficient Tridentate Anchoring Group Adsorbing at Lewis Acid Sites and Brønsted Acid Sites of TiO2 Surface in Dye-Sensitized Solar Cells. J. Mater. Chem. A, 2015, 3, 14809-14816
  81. Xiao-long Fu, Xue-zhong Fan, Xue-hai Ju, Xiao-fei Qi, JI-zhen Li, Hong-jian Yu. Molecular Dynamic Simulation on Interaction between HTPE Polymer and Energetic Plasticizer in Solid Propellant. RSC Adv., 2015, 5, 52844-52851
  82. Hai-Lang Jia, Xue-Hai Ju, Ming-Dao Zhang, Ze-Min Ju, He-Gen Zheng*. Heterocycle Containing Different Atoms as π-bridge Effect on the Performance of Dye-Sensitized Solar Cells. Phys. Chem. Chem. Phys., 2015, 17, 16334−16340
  83. Jun Yin, Kadali Chaitanya and Xue-Hai Ju*. Theoretical investigations of charge carrier transport in organic semiconductors of naphthalene bisimides N-substituted with alkoxyphenyl groups. Can. J. Chem., 2015, 93(7), 740–748
  84. Yong Hu, Jun Yin, Kadali Chaitanya and Xue-Hai Ju*. Charge Transport Properties of 5, 6, 7-Trithiapentacene-13-one (TTPO) and its Fluorinated Derivatives. Comput. Theor. Chem., 2015, 1072, 63–71
  85. Jun Yin, Kadali Chaitanya, Xue-Hai Ju*. Theoretical investigation of fluorination effect on the charge carrier transport properties of fused anthra-tetrathiophene and its derivatives. J. Mol. Graph. Model., 2016, 50, 64, 40–50
  86. Jun Yin, Kadali Chaitanya, Xue-Hai Ju*. Theoretical design of benzo[1,2-b:3,4-b':5,6-b'']tristhianaphthene and its derivatives as high performance organic semiconductors. J. Theor. Comput. Chem., 2015, 14(7), 1550058
  87. Yong Hu, Jun Yin, Xue-Hai Ju*. Charge mobility of perfluoroarence modified oligothiophene crystals. J. Optoelectron. Adv. Mater., 2015, 17(9-10), 1555–1562
  88. Jun Yin, Kadali Chaitanya, Xue-Hai Ju*. Bromination and cyanation for improving electron transport performance of anthra-tetrathiophene. J. Mater. Res., 2016, 31(3), 337–347
  89. Yong Hu, Kadali Chaitanya, Jun Yin, Xue-Hai Ju*. Theoretical Investigation on the Crystal Structures and Electron Transfer Properties of Cyanated TTPO and Their Selenium Analogs. J. Mater. Sci., 2016, 51(13), 6235–6248
  90. Shanqisong Huang, Xiu-Lin Zeng, Feng-Qi Zhao and Xue-Hai Ju*. Density functional study of H2 molecule and H atom adsorption on α-U(001) surface. Surf. Interface Anal., 2016, 48, 328–333
  91. Jun Yin, Kadali Chaitanya, Xue-Hai Ju*. Theoretical investigation of fluorination effect on the charge carrier transport properties of fused anthra-tetrathiophene and its derivatives. J. Mol. Graph. Model., 2016, 50, 64, 40–50
  92. Shanqisong Huang, Xiu-Lin Zeng, Feng-Qi Zhao, Xuehai Ju. Density functional study of H2O molecule adsorption on α-U(001) surface. J. Mol. Model., 2016, 22, 88 (8 pages)
  93. Meng Liang, Jun Yin, Kadali Chaitanya, Xue-Hai Ju*. Theoretical investigations on charge transfer properties of fluorinated perylene diimides. J. Theor. Comput. Chem., 2016, 15(3), 1650027 (18 pages)
  94. Shan-Qisong Huang, Xiu-Lin Zeng, Si-Yu Xu, Xue-Hai Ju*. Density functional study of O2 molecule and O atom adsorption on α-U(001) surface. Comput. Theor. Chem., 2016, 1093, 91–97
  95. Suqin Zhou, Denghao Li, Wei Zhou, Xuehai Ju and Dingyun Jiang. Diffusion of NH2NO2 on Al(111) surface: Molecular dynamics study. Surf. Rev. Lett., 2016, 23(6), 1650048 (9 pages)
  96. Kadali Chaitanya, Xue-Hai Ju*. Effect of pressure on crystal structure and charge transport properties of 2,6-diphenylanthracene. J. Mater. Res., 2016, 31(23), 3731–3744
  97. Hai-Lang Jia, Ming-Dao Zhang, Wei Yan, Xue-Hai Ju, He-Gen Zheng*. Effects of structural optimization on the performance of dye-sensitized solar cells: spirobifluorene as a promising building-block to enhance Voc. J. Mater. Chem. A, 2016, 4, 11782–11788
  98. Cai-Chao Ye, Qi An, Si-Yu Xu, Xue-Hai Ju*. Adsorption and decomposition of HMX and CL-20 on Al(111) surface by DFT investigation. Surf. Interface Anal., 2017, 49, 441–449
  99. Kadali Chaitanya, B. Mark Heron, Xue-Hai Ju*. Influence of a local electric field on the light harvesting efficiency of a cyclopentadithiophene-bridged D-A-π-A indoline dye on pure and N-doped TiO2 surfaces. Dyes and Pigments, 2017, 141, 501–511
  100. Zhen Xu, Guangbin Cheng, Hongwei Yang, Xuehai Ju, Ping Yin, Jiaheng Zhang and Jean'ne M. Shreeve. A Facile and Versatile Synthesis of Energetic Furazan-Functionalized 5-Nitroimino-1,2,4-Triazoles. Angew. Chem. Int. Ed., 2017, 56(21), 5877–5881
  101. Qiong Yu, Guangbin Cheng, Xuehai Ju, Chunxu Lu, Qiuhan Lin, Hongwei Yang. An interesting 1,4,2,5-dioxadiazine-furazan system: structural modification by incorporating versatile functionalities. Dalton Trans., 2017, 46, 14301–14309
  102. Shu-Guang Chen, Hai-Lang Jia, Xue-Hai Ju, He-Gen Zheng. The impact of adjusting auxiliary donors on the performance of dye-sensitized solar cells based on phenothiazine D-D-π-A sensitizers. Dyes and Pigments, 2017, 146, 127–135
  103. Juanjuan Gao, Jingkun Fang, Xuehai Ju, Weiqing Zhu, Xuezhen Lin, Shupeng Zhang*, Chuang Ma, and Haiou Song. Hierarchical Self-Assembly of Cyclodextrin and Dimethylamino-Substituted Arylene–Ethynylene on N-doped Graphene for Synergistically Enhanced Electrochemical Sensing of Dihydroxybenzene Isomers. ACS Appl. Mater. Interfaces, 2017, 9, 38802–38813
  104. Zhi-Dan Sun, Xiao-Long Fu, Hong-Jian Yu, Xue-Zhong Fan, Xue-Hai Ju*. Theoretical Study on Stabilization Mechanisms of Nitrate Esters Using Aromatic Amines as Stabilizers. J. Hazard. Mater., 2017, 339, 401−408
  105. Zheng Mei, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju*. Theoretical investigations on the phase transition of pure and Li-doped AlH3. RSC Adv., 2017, 7, 42024–42029
  106. Zhou-Yu Meng, Feng-Qi Zhao, Si-Yu Xu, and Xue-Hai Ju*. Computational study of azole salts as high-energy materials. Can. J. Chem., 2017, 95, 691–696
  107. Cong Zhang, Feng-Qi Zhao, Si-Yu Xu and Xue-Hai Ju*. Theoretical design of novel energetic salts derived from bicyclo-HMX. J. Mol. Model., 2018, 24, 304, 8 pages
  108. Wen Yan, Kadali Chaitanya, Zhi-Dan Sun, Xue-Hai Ju*. Theoretical study on p-type D-π-A sensitizers with modified π-spacers for dye-sensitized solar cells. J. Mol. Model., 2018, 24, 68, 7 pages
  109. Wen Yan, Zhi-Dan Sun, Xue-Hai Ju*. Theoretical study on electronic and absorption characters of p-type D-A-π-A triaryamine sensitizer. Can. J. Chem., 2018, 96, 425–429
  110. Cui-Fang Li, Zheng Mei, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju*. Molecular Dynamic Simulation for Thermal Decomposition of RDX with Nano-AlH3 Particles. Phys. Chem. Chem. Phys., 2018, 20, 14192−14199
  111. Si-Yu Xu, Zhou-Yu Meng, Feng-Qi Zhao, Xue-Hai Ju*. Density functional study of guanidine-azole salts as energetic materials. Can. J. Chem., 2018, 96, 949–956
  112. Zheng Mei, Qi An, Feng-Qi Zhao, Si-Yu Xu and Xue-Hai Ju*. Reactive molecular dynamics simulation of thermal decomposition for nano-aluminized explosives. Phys. Chem. Chem. Phys., 2018, 20, 29341–29350 DOI: 10.1039/c8cp05006f
  113. Sheng-Xiang Zhao, Xue-Yan Song, Xiao-Ling Xing, Xue-Hai Ju*. Vibrational Spectra and Isotope Effect of Dihydroxylammonium 5,5’-bis(tetrazole)-1,1’-diolate under High Pressure. Spectrosc. Spect. Anal., 2019, 39(09), 2946–2952
  114. Sheng-Xiang Zhao, Qi-Ying Xia*, Cong Zhang, Xiao-Ling Xing, Xue-Hai Ju*. Theoretical design of bistetrazole diolate derivatives as novel non-nitro energetic salts with low sensitivity. Struct. Chem., 2019, 30, 1015–1022
  115. Zhao Shengxiang, Zhao Ying, Xing Xiaoling, Ju Xuehai*. Decomposition Mechanismof 5,5’-bis(tetrazole)-1,1’-diolate (TKX-50) Anion Initiated by Intramolecular Oxygen Transfer. Chin. Res. Chin. Univ., 2019, 35, 485–489
  116. Zheng Mei, Cui-Fang Li, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju*. Reactive molecular dynamic simulation of thermal decomposition for nano-AlH3/TNT and nano-AlH3/CL-20 composites. J. Mater. Sci., 2019, 54(9), 7016–7027
  117. Rui-Kang Dong, Zheng Mei, Si-Yu Xu, Feng-Qi Zhao, Xue-Hai Ju*, Cai-Chao Ye*. Molecular Dynamics Simulation on Reaction and Kinetics Isotope Effect of Nano-aluminum and Water. Int. J. Hydrogen Energ., 2019, 44, 19477–19483
  118. Li-Xiao Kong, Mingfei He, Wen Yan, Chang-Shan Zhang, Xue-Hai Ju*. Theoretical studies on high performance of triaryamine-based p-type D-A'-π-A sensitizer. J. Chin. Chem. Soc., 2019, 66, 1257–1262 https://doi.org/10.1002/jccs.201800413
  119. Liang Song, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju*. Uncovering the action of ethanol controlled crystallization of 3,4-bis(3-nitrofurazan-4-yl)furoxan crystal: a molecular dynamics study. J. Mol. Graph. Model., 2019, 92, 303–312
  120. Liang Song, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju*. Molecular Modeling on Morphology of 3,4-Bis(3-nitrofurazan-4-yl)furoxan Crystals in Dichloroethane or Benzene Mixture Solvents. J. Mol. Model., 2019, 25, 373, 9 pages
  121. Xiao-Hong Li, Cong Zhang, Xue-Hai Ju*. Theoretical screening of bistriazole-derived energetic salts with high energetic properties and low sensitivity. RSC Adv., 2019, 9, 26442–26449
  122. Zhi-Dan Sun, Jiang-Shan Zhao, Xue-Hai Ju*, Qi-Ying Xia*. Effect of Nitrogen Cation as “Electron Trap” at π-Linker on Properties for p-Type Photosensitizers: DFT Study. Molecules, 2019, 24, 3134
  123. Rui-Kang Dong, Zheng Mei, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju*. Molecular dynamics simulation on the reaction of nano-aluminum with water: size and passivation effects. RSC Adv., 2019, 9, 41918–41926
  124. Jie Tang, Guangbin Cheng, Ying Zhao, Pengju Yang, Xuehai Ju, Hongwe Yang. Optimizing the molecular structure and packing style of a crystal by intramolecular cyclization from picrylhydrazone to indazole. CrystEngComm, 2019, 21, 4701–4706
  125. Jie Tang, Guangbin Cheng, Shenghua Feng, Xiao Zhao, Zaichao Zhang, Xuehai Ju, Hongwei Yang. Boosting Performance and Safety of Energetic Materials by Polymorphic Transition. Crystal Growth & Design, 2019, 19(8), 4822–4828
  126. Li-Xiao Kong, Chang-Shan Zhang, Qi-Ying Xia*, Xue-Hai Ju*. Theoretical study of the effect of π-linkers on triarylamine-based p-type D-π-A sensitiser. Mol. Simul., 2020, 46(2), 128–135
  127. Xue-Yan Song, Xiao-Ling Xing, Sheng-Xiang Zhao, Xue-Hai Ju*. Molecular dynamics simulation on TKX-50/fluoropolymer. Modelling and Simulation in Materials Science and Engineering, 2020, 28, 015004 (13 pp)
  128. Liang Song, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju*, Cai-Chao Ye*. Crystal Morphology Prediction and Anisotropic Evolution of 1,1-Diamino-2,2-dinitroethylene (FOX-7) by Temperature Tuning. Scientific Reports, 2020, 10, 2317 (9 pages)
  129. Ying Zhao, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju*. Molecular reaction dynamics simulation of thermal decomposition foraluminiferous RDX composites. Computational Materials Science, 2020, 177, 109556
  130. Liang Song, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju*. Reactive Molecular Dynamics Simulation of the High-temperature Pyrolysis of 2,2',2'',4,4',4'',6,6',6''-Nonanitro-1,1':3',1''-terphenyl (NONA). RSC Advances, 2020, 10, 5507–5515
  131. Hao-Ran Wang, Chong Zhang, Bing-Cheng Hu * and Xue-Hai Ju *. Theoretical Investigation of Energetic Salts with Pentazolate Anion. Molecules, 2020, 25, 1783
  132. Zhi-Dan Sun, Jiang-Shan Zhao, Karuppasamy Ayyanar, Xue-Hai Ju * and Qi-Ying Xia. Design of high performance p-type sensitizers with pyridinium derivatives as the acceptor by theoretical calculations. RSC Adv., 2020, 10, 10569–10576