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
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 **-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 化工学院
研究方向


获奖、荣誉称号
国防科学技术2等奖(2004年)
教育部自然科学奖2等奖(2005年)
南京理工大学董事会基金奖(2005年)
江苏省优秀博士后(2005年)
江苏省"333高层次人才培养工程"首批中青年科学技术带头人(2007年)
南京理工大学教学成果二等奖 (2008年)
中国石油和化学工业优秀教材奖二等奖 (2009年)
南京理工大学科技工作先进个人 (2011年)
南京理工大学优秀研究生授课教师 (2013年)
江办省优秀硕士学位论文指导教师（2016年）
江苏省优秀博士学位论文指导教师（2016年）


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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Xue-Hai Ju*, Xin Liao. Electronic Mobilities of Fluorinated Oligoacenes. Int. J. Mater. Res., 2013, 104(1), 109−113
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Yang-Yang Wu, Feng-Qi Zhao, Xue-Hai Ju*. DFT study on Structure and Stability of MgB_n^±m Clusters. Comput. Theor. Chem., 2014, 1027, 151–159
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
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
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
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
Yongxing Tang, Hongwei Yang, Xuehai Ju, Hui Huang, Chunxu Luand 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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Yongxing Tang, Hongwei Yang, Xuehai Ju, Chunxu Luand Guangbin Cheng*. Novel Energetic Compounds Based on 5-Methyl-1-aminotetrazole. J. Energetic Mater., 2015, 33, 145–154
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
Yang-Yang Wu, Si-Yu Xu, Feng-Qi Zhao, Xue-Hai Ju*. A dsorption and dissociation of H₂ on B_n and MgB_n (n = 2–7) clusters: a DFT investigation. J. Clust. Sci., 2015, 26(3), 983−999
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
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
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
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
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
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
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
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
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
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
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
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
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), **
Yong Hu, Jun Yin, Xue-Hai Ju*. Charge mobility of perfluoroarence modified oligothiophene crystals. J. Optoelectron. Adv. Mater., 2015, 17(9-10), 1555–1562
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
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
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
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
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)
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), ** (18 pages)
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
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), ** (9 pages)
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
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 V_oc. J. Mater. Chem. A, 2016, 4, 11782–11788
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
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
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
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
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
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
Zhi-DanSun,Xiao-LongFu,Hong-JianYu,Xue-ZhongFan,Xue-HaiJu*. Theoretical Study on Stabilization Mechanisms of Nitrate Esters Using Aromatic Amines as Stabilizers. J. Hazard. Mater., 2017, 339, 401−408
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
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
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
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
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
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
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
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
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
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
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
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
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
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.
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
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
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
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
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
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
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
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
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)
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)
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
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
Hao-Ran Wang, Chong Zhang, Bing-Cheng Hu * and Xue-Hai Ju *. Theoretical Investigation of Energetic Salts with Pentazolate Anion. Molecules, 2020, 25, 1783
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