Ju Xuehai

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             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

3             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

4             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

5             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

6             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

7             Bo Tang, Jia-Hai Ye and Xue-Hai Ju*. Computational Study of Tetracoordinated Ni(II) Complex with High-Nitrogen Content Ligands. ISRN Org. Chem., 2011, doi:10.5402/2011/920753, 1−5

8             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

9             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

10          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

11          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

12          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

13          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

14          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

15          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

16          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

17          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

18          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

19          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

20          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

21          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

22          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

23          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

24          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

25          Xue-Hai Ju*, Xin Liao. Electronic Mobilities of Fluorinated Oligoacenes. Int. J. Mater. Res., 2013, 104(1), 109−113

26          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

27          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

28          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

29          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

30          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

31          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

32          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

33          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

34          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

35          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

36          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

37          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

38          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

39          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

40          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

41          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

42          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

43          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

44          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

45          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

46          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

47          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

48          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

49          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

50          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

51          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

52          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

53          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

54          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

55          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

56          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

57          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

58          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

59          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

60          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

61          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

62          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

63          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

64          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

65          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

66          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

67          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

68          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

69          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

70          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

71          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

72          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

73          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

74          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

75          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

76          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

77          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

78          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

79          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

80          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

81          Yong Hu, Jun Yin, Xue-Hai Ju*. Charge mobility of perfluoroarence modified oligothiophene crystals. J. Optoelectron. Adv. Mater., 2015, 17(9-10), 1555–1562

82          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

83          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

84          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

85          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

86          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)

87          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)

88          Yong Hu, Jun Yin, Kadali Chaitanya, Xue-Hai Ju*. Theoretical investigation on charge transfer properties of 1,3,5-tripyrrolebenzene (TPB) and its derivatives with electron-withdrawing substituents. Croat. Chem. Acta., 2016, 89(1), 81–90

89          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

90          Jun-Zai Yu, Feng-Qi Zhao, Si-Yu Xu, Lu-Jing Sun, Xue-Hai Ju*. Density-Functional Study of Structural and Electronic Properties of the Zr_nAl^±_m Clusters. Int. J. Chem., 2016, 8(4), 111–119

91          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)

92          Qing Zhu Liu, Shan Shan Wang, Teng Fei Wang, Jian Guo Lin, Xue Hai Ju, Ling Qiu. Experimental and theoretical studies on a novel helical architecture driven by hydrogen and halogen bonding interactions. J. Chem. Sci., 2016, 128(12), 1895–1904

93          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

94          Su-Qin Zhou, Yang-Yang Wu, Si-Yu Xu, Feng-Qi Zhao, Xue-Hai Ju. Oxygen adsorption and diffusion on an Al(111) surface and subsurface: a theoretical study. Can. J. Chem., 2016, 94(6):  541-546

95          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

96          Hai-Lang Jia, Kang Shen, Xue-Hai Ju, Ming-Dao Zhang, He-Gen Zheng*. Enhanced performance of dye-sensitized solar cells with Y-shaped organic dyes containing di-anchoring groups. New J. Chem., 2016, 40(3), 2799–2805

97          Mengrong Zhu, Chenggang Gu, Yinwen Cheng, Xuehai Ju, Yongrong Bian, Xinglun Yang, Yang Song, Mao Ye, Fang Wang, Xin Jiang. Theoretical investigation of congener-specific soil sorption of polychlorinated biphenyls by DFT computation and potent QSARs analyses. J. Soils Sediments, 2017, 17(1), 35–46

98          Jun-Zai Yu, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju*. DFT Study on Structure and Stability of Al₁₃B_n^±m Clusters. J. Serb. Chem. Soc., 2017, 82, 163–174

99          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

100        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

101        Qiong Yu, Guangbin Cheng, Xuehai Ju, Chunxu Lu, Qiuhan Lin and Hongwei Yang. Compounds based on 3-amino-4-(5-methyl-1,2,4-oxadiazol-3-yl)furazan as insensitive energetic materials. New J. Chem., 2017, 41, 1202-1211

102        Qiong Yu, Hongwei Yang, Xuehai Ju, Chunxu Lu and Guangbin Cheng. The Synthesis and Study of Compounds Based on 3,4-Bis(aminofurazano)furoxan. ChemistrySelect, 2017, 2(2), 688–696

103        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

104        Qiong Yu, Guangbin Cheng, Xuehai Ju, Chunxu Lu and Hongwei Yang. An interesting ring cleavage of a 1,2,4-oxadiazole ring. New J. Chem., 2017, 41, 4797–4801

105        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

106        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

107        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

108        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

109        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

110        Su-Qin Zhou*, Xue-Hai Ju*. Electronic Structures and Mobilities of 2,2'-diphenyl-5,5'-bithiazole Derivatives. Croat. Chem. Acta, 2017, 90 (1), 1–5

111        Shan-Qisong Huang, Xue-Hai Ju. First-Principles Study of Properties of Alpha Uranium Crystal and Seven Alpha Uranium Surfaces. J. Chem., 2017, 2017, Article ID 8618340, 7 pages

112        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

113        Cong Zhang, Feng-Qi Zhao, Si-Yu Xu and Xue-Hai Ju*. Theoretical Study of High-nitrogen Salts Composed of Ammonium Cations and Pyrazole-derived Anions. Asian J. Chem. Sci., 2018, 4, 1–18

114        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

115        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

116        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

117        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

118        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

119        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, 29341–29350DOI: 10.1039/c8cp05006f

120        Xue-Hai Ju*, Jiang-Shan Zhao. Theoretical prediction of 5,5'-bistetrazole-1,1'-diolate (TKX-50) crystal structure. Acta. Crystallor. A, 2018, 74, A143-A143

121        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

122        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

123        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

124        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

125     Zheng Mei, Feng-Qi Zhao, Si-Yu Xu and Xue-Hai Ju*. A Simple Relationship of Bond Dissociation Energy and Average Charge Separation to Impact Sensitivity for Nitro Explosives. J. Serb. Chem. Soc., 2019, 84(1), 27–40

126        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

127        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

128        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

129        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

130        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

131        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

132        Zhi-Dan Sun, Jiang-Shan Zhao, Zheng Mei, Xue-Hai Ju. Theoretical study of nitrogen cation modified aromatics containing thiophene as π-linker for p-type photosensitizers. Journal of Molecular Modeling, 2019, 25, 300 (14 pages)

133     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

134        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

135        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

136        Tao Wang, Yida Xu, Jie Yang, Xuehai Ju, Weiping Ding, Yan Zhu. Predictable Catalysis of Electron-Rich Palladium Catalyst toward Aldehydes Hydrogenation. ChemCatChem, 2019, 11(16), 3770–3775

137        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

138        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)  https://doi.org/10.1088/1361-651X/ab5497

139     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) (含能快递, 含能材料, 2020, 28(9), 817-818 予以摘录和介绍)

140        Liang Song, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju*. Prediction of nitroguanidine crystal habits in water and γ-butyrolactone by spiral growth model. Journal of Energetic Materials, 2020, 38, 348–361  DOI:10.1080/07370652.2020.1712623

141        Ying Zhao, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju*. Molecular reaction dynamics simulation of thermal decomposition for aluminiferous RDX composites. Computational Materials Science, 2020, 177, 109556

142        Shuang-Ling Tang, Yu Wang, Qi-Ying Xia*, Xue-Hai Ju*. Potential Functions and Thermodynamic Properties of UC, UN and UH. J. Chem., 2020, 2020, Article ID 7512737, 6 pages

143        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

144        Hao-Ran Wang, Chong Zhang, Bing-Cheng Hu* and Xue-Hai Ju*. Theoretical Investigation of Energetic Salts with Pentazolate Anion. Molecules, 2020, 25, 1783

145        Zhi-Dan Sun, Jiang-Shan Zhao, Karuppasamy Ayyanar, Xue-Hai Ju*, 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

146        Zhi-Dan Sun, Mingfei He, Kadali Chaitanya, Xue-Hai Ju*. Theoretical studies on D-A-π-A and D-(A-π-A)₂ dyes with thiophene-based acceptor for high performance p-type dye-sensitized solar cells. Materials Chemistry and Physics, 2020, 248, 122943

147        Liang Song, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju*, Cai-Chao Ye*. Crystal Morphology of 3,4-Bis(3-nitrofurazan-4-yl)furoxan in Methanol and Acetic Acid/Water Solutions by Spiral Growth Mechanism. Propellants Explos. Pyrotech., 2020, 45, 1125–1132

148        X. H. LI, W. YAN, Q. Y. Xia ^*, X. H. JU ^*. Theoretical study on p-type dyes with different π-linkers for dye-sensitized solar cells. J. Optoelectron. Adv. Mater., 2020, 22, 37–41

149        Ying Zhao, Xiaoling Xing, Shengxiang Zhao, Xuehai Ju*. Decomposition mechanism of dihydroxylammonium 5,5'-bis(tetrazole)-1,1'-diolate on Al(111) surface by periodic DFT calculation. J. Serb. Chem. Soc., 2020, 85, 651–660

150        Liang Song, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju*. Crystal morphology prediction of 2,2′,4,4′,6,6’-hexanitrostilbene (HNS) by molecular scale simulation. J. Mol. Model., 2020, 26, 213, 9 pages

151        Liang Song, Si-Yu Xu, Feng-Qi Zhao, Xue-Hai Ju*. Atomistic insight into shell-core evolution of aluminum nanoparticles in reaction with gaseous oxides at high temperature. J. Mater. Sci., 2020, 55, 14858–14872

152        Ying Zhao, Jiang-Shan Zhao, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju*. Revealing the decomposition behavior of hexanitrostilbene and aluminum nanoparticles composites: A reactive molecular dynamics simulation. Acta Astronautica, 2020, 177, 320–331

153        Su-Qin Zhou, Qi-Ying Xia*, Li-Xiao Kong, Karuppasamy Ayyanar, Xue-Hai Ju*. Theoretical study of anchoring groups on photovoltaic properties of triarylamine-based p-type sensitizer. ACS Omega, 2020, 5 (36), 23491–23496 http://doi.org/10.1021/acsomega.0c03522

154        Ying Zhao, Zheng Mei, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju*. Thermal decomposition mechanism of 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX) accelerated by nano-aluminum hydride (AlH3): ReaxFF-lg molecular dynamics simulation. ACS Omega, 2020, 5, 23193−23200  https://dx.doi.org/10.1021/acsomega.0c02968

155        Abdulla Al Mamun, Zheng Mei, Ling Qiu*, Xue-Hai Ju*. Theoretical Investigation on the QSAR of (2-Methyl-3-Biphenylyl) Methanol (MBPM) Analogs as PD-L1 Inhibitor. Chin. J. Chem. Phys., 2020,33, 459  https://doi.org/10.1063/1674-0068/cjcp1909168

156        Xin-Ke Wang, Ying Zhao, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju*. Reactive molecular dynamics simulation of thermal decomposition for nitromethane/nano-aluminum composites. Journal of Molecular Modeling, 2020, 26, 300, 9 pages  https://doi.org/10.1007/s00894-020-04562-7

157        Su-Qin Zhou, Qi-Ying Xia*, Meng Liang, Xue-Hai Ju*. Theoretical study on charge mobility of hexathiapentacene and its selenium analogs. J. Serb. Chem. Soc., 2020, https://doi.org/10.2298/JSC200511045Z

158        Meng-Ke Tian, Shuang-Ling Tang, Hong-Bin Tang, Xue-Hai Ju. Theoretical Study on the Mechanism for the Formation of Nitro Compounds in Red Oil. Journal of Chemistry, 2020, 2020, Article ID2012417 (10 pages)  https://doi.org/10.1155/2020/2012417

159        Rui-Kang Dong, Zheng Mei, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju*. Initial oxidation of nano-aluminum particles by H₂O/H₂O₂: Molecular dynamics simulation. Int. J. Hydrogen Energ., 2021, 46, 1234–1245https://doi.org/10.1016/j.ijhydene.2020.09.164