Scopus EXPORT DATE:27 Jan 2018 Chen, S.-G., Jia, H.-L., Ju, X.-H., Zheng, H.-G. The impact of adjusting auxiliary donors on the performance of dye-sensitized solar cells based on phenothiazine D-D-π-A sensitizers (2017) Dyes and Pigments, 146, pp. 127-135.

Zhou, S.-Q., Ju, X.-H. Electronic structures and mobilities of 2,2′-diphenyl-5,5′-bithiazole derivatives (2017) Croatica Chemica Acta, 90 (1), art. no. A2, .

Chaitanya, K., Heron, B.M., Ju, X.-H. 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 (2017) Dyes and Pigments, 141, pp. 501-511.

Ye, C.-C., An, Q., Xu, S.-Y., Ju, X.-H. Adsorption and decomposition of HMX and CL-20 on Al(111) surface by DFT investigation (2017) Surface and Interface Analysis, 49 (5), pp. 441-449.

Mei, Z., Zhao, F.-Q., Xu, S.-Y., Ju, X.-H. Theoretical investigations on the phase transition of pure and Li-doped AlH3 (2017) RSC Advances, 7 (67), pp. 42024-42029.

Meng, Z.-Y., Zhao, F.-Q., Xu, S.-Y., Ju, X.-H. Computational study of azole salts as high-energy materials (2017) Canadian Journal of Chemistry, 95 (6), pp. 691-696.

Yu, J.-Z., Zhao, F.-Q., Xu, S.-Y., Ju, X.-H. DFT study on the structure and stability of Al13Bn ±m clusters (2017) Journal of the Serbian Chemical Society, 82 (2), pp. 163-174.

Yu, Q., Cheng, G., Ju, X., Lu, C., Yang, H. An interesting ring cleavage of a 1,2,4-oxadiazole ring (2017) New Journal of Chemistry, 41 (12), pp. 4797-4801.

Sun, Z.-D., Fu, X.-L., Yu, H.-J., Fan, X.-Z., Ju, X.-H. Theoretical study on stabilization mechanisms of nitrate esters using aromatic amines as stabilizers (2017) Journal of Hazardous Materials, 339, pp. 401-408.

Yu, Q., Cheng, G., Ju, X., Lu, C., Lin, Q., Yang, H. An interesting 1,4,2,5-dioxadiazine-furazan system: Structural modification by incorporating versatile functionalities (2017) Dalton Transactions, 46 (41), pp. 14301-14309.

Yu, Q., Cheng, G., Ju, X., Lu, C., Lin, Q., Yang, H. Compounds based on 3-amino-4-(5-methyl-1,2,4-oxadiazol-3-yl)furazan as insensitive energetic materials (2017) New Journal of Chemistry, 41 (3), pp. 1202-1211.

Xu, Z., Cheng, G., Yang, H., Ju, X., Yin, P., Zhang, J., Shreeve, J.M. A Facile and Versatile Synthesis of Energetic Furazan-Functionalized 5-Nitroimino-1,2,4-Triazoles (2017) Angewandte Chemie - International Edition, 56 (21), pp. 5877-5881.

Zhu, M., Gu, C., Cheng, Y., Ju, X., Bian, Y., Yang, X., Song, Y., Ye, M., Wang, F., Jiang, X. Theoretical investigation of congener-specific soil sorption of polychlorinated biphenyls by DFT computation and potent QSAR analyses (2017) Journal of Soils and Sediments, 17 (1), pp. 35-46.

Chaitanya, K., Ju, X.-H. Effect of pressure on crystal structure and charge transport properties of 2,6-diphenylanthracene (2016) Journal of Materials Research, 31 (23), pp. 3731-3744.

Liu, Q.Z., Wang, S.S., Wang, T.F., Lin, J.G., Ju, X.H., Qiu, L. Experimental and theoretical studies on a novel helical architecture driven by hydrogen and halogen bonding interactions (2016) Journal of Chemical Sciences, 128 (12), pp. 1895-1904.

Huang, S.-Q., Zeng, X.-L., Xu, S.-Y., Ju, X.-H. Density functional study of O2 molecule and O atom adsorption on α-U(0 0 1) surface (2016) Computational and Theoretical Chemistry, 1093, pp. 91-97.

Wang, H., Sun, Z.-D., Zhang, C.-S., Ju, X.-H. Molecular dynamic simulation on compatibility of components in solid propellants (2016) Huozhayao Xuebao/Chinese Journal of Explosives and Propellants, 39 (5), pp. 69-73.

Hu, Y., Chaitanya, K., Yin, J., Ju, X.-H. Theoretical investigation on the crystal structures and electron transfer properties of cyanated TTPO and their selenium analogs (2016) Journal of Materials Science, 51 (13), pp. 6235-6248.

Huang, S., Zeng, X.-L., Zhao, F.-Q., Ju, X.-H. Density functional study of H2 molecule and H atom adsorption on α-U(001) surface (2016) Surface and Interface Analysis, 48 (6), pp. 328-333.

Liang, M., Yin, J., Chaitanya, K., Ju, X.-H. Theoretical investigations on charge transfer properties of fluorinated perylene diimides (2016) Journal of Theoretical and Computational Chemistry, 15 (3), art. no. 1650027, .

Huang, S., Zeng, X.-L., Zhao, F.-Q., Ju, X. Density functional study of H2O molecule adsorption on α-U(001) surface (2016) Journal of Molecular Modeling, 22 (4), art. no. 88, .

Yin, J., Chaitanya, K., Ju, X.-H. Theoretical investigation of fluorination effect on the charge carrier transport properties of fused anthra-tetrathiophene and its derivatives (2016) Journal of Molecular Graphics and Modelling, 64, pp. 40-50.

Hu, Y., Yin, J., Chaitanya, K., Ju, X.-H. Theoretical investigation on charge transfer properties of 1, 3, 5-tripyrrolebenzene (TPB) and its derivatives with electron-withdrawing substituents (2016) Croatica Chemica Acta, 89 (1), pp. 81-90.

Yin, J., Chaitanya, K., Ju, X.-H. Bromination and cyanation for improving electron transport performance of anthra-tetrathiophene (2016) Journal of Materials Research, 31 (3), pp. 337-347.

Zhou, S.-Q., Wu, Y.-Y., Xu, S.-Y., Zhao, F.-Q., Ju, X.-H. Oxygen adsorption and diffusion on an Al(111) surface and subsurface: A theoretical study (2016) Canadian Journal of Chemistry, 94 (6), pp. 541-546.

Jia, H., Shen, K., Ju, X., Zhang, M., Zheng, H. Enhanced performance of dye-sensitized solar cells with Y-shaped organic dyes containing di-anchoring groups (2016) New Journal of Chemistry, 40 (3), pp. 2799-2805.

Jia, H.-L., Zhang, M.-D., Yan, W., Ju, X.-H., Zheng, H.-G. Effects of structural optimization on the performance of dye-sensitized solar cells: Spirobifluorene as a promising building block to enhance v oc (2016) Journal of Materials Chemistry A, 4 (30), pp. 11782-11788.

Hu, Y., Yin, J., Chaitanya, K., Ju, X.-H. Charge transport properties of 5,6,7-trithiapentacene-13-one (TTPO) and its fluorinated derivatives (2015) Computational and Theoretical Chemistry, 1072, pp. 63-71.

Yin, J., Chaitanya, K., Ju, X.-H. Theoretical design of benzo[1,2- b:3,4- b ′:5,6- b ′ ′ ]tristhianaphthene and its derivatives as high performance organic semiconductors (2015) Journal of Theoretical and Computational Chemistry, 14 (7), art. no. 1550058, .

Hu, Y., Yin, J., Ju, X.-H. Charge mobility of perfluoroarence modified oligothiophene crystals (2015) Journal of Optoelectronics and Advanced Materials, 17 (9-10), pp. 1555-1562.

Jia, H.-L., Zhang, M.-D., Ju, Z.-M., Zheng, H.-G., Ju, X.-H. Picolinic acid as an efficient tridentate anchoring group adsorbing at Lewis acid sites and Brønsted acid sites of the TiO2 surface in dye-sensitized solar cells (2015) Journal of Materials Chemistry A, 3 (28), pp. 14809-14816.

Yin, J., Chaitanya, K., Ju, X.-H. Theoretical study of the fluorination effect on charge transport properties in fused thiophene derivatives (2015) RSC Advances, 5 (80), pp. 65192-65202.

Jia, H., Ju, X., Zhang, M., Ju, Z., Zheng, H. Effects of heterocycles containing different atoms as π-bridges on the performance of dye-sensitized solar cells (2015) Physical Chemistry Chemical Physics, 17 (25), pp. 16334-16340.

Ye, C.-C., An, Q., Cheng, T., Zybin, S., Naserifar, S., Ju, X.-H., Goddard, W.A., 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 (2015) Journal of Materials Chemistry A, 3 (22), pp. 12044-12050.

Yin, J., Chaitanya, K., Ju, X.-H. Theoretical study on charge mobilities of pentafluorophenyl-appended bisthiazole derivatives (2015) Computational and Theoretical Chemistry, 1062, pp. 56-64.

Qiu, L., Liu, Q., Wang, Y., Wang, T., Yang, H., Ju, X., Luo, S., Lin, J. DFT investigations on the structure and properties of MBP dimers and crystal with strong hydrogen-bonding interactions (2015) Structural Chemistry, 26 (3), pp. 845-858.

Wu, Y.-Y., Xu, S.-Y., Zhao, F.-Q., Ju, X.-H. Adsorption and Dissociation of H2 on Bn and MgBn (n = 2–7) Clusters: A DFT Investigation (2015) Journal of Cluster Science, 26 (3), pp. 983-999.

Yu, Q., Wang, Z., Wu, B., Yang, H., Ju, X., Lu, C., Cheng, G. A study of N-trinitroethyl-substituted aminofurazans: High detonation performance energetic compounds with good oxygen balance (2015) Journal of Materials Chemistry A, 3 (15), pp. 8156-8164.

Yin, J., Chaitanya, K., Ju, X.-H. Structures and charge transport properties of "selenosulflower" and its selenium analogue "selflower": Computer-aided design of high-performance ambipolar organic semiconductors (2015) Journal of Materials Chemistry C, 3 (14), pp. 3472-3481.

Yin, J., Chaitanya, K., Ju, X.-H. Theoretical investigations of charge carrier transport in organic semiconductors of naphthalene bisimides N-substituted with alkoxyphenyl groups (2015) Canadian Journal of Chemistry, 93 (7), pp. 740-748.

Ye, C.-C., An, Q., Goddard, W.A., III, Cheng, T., Liu, W.-G., Zybin, S.V., Ju, X.-H. Initial decomposition reaction of di-tetrazine-tetroxide (DTTO) from quantum molecular dynamics: Implications for a promising energetic material (2015) Journal of Materials Chemistry A, 3 (5), pp. 1972-1978.

Wu, B., Wang, Z., Yang, H., Lin, Q., Ju, X., Lu, C., Cheng, G. Synthesis and characterization of a new family of energetic salts based on a guanidinium cation containing a picryl moiety (2015) New Journal of Chemistry, 39 (2), pp. 893-901.

Chaitanya, K., Ju, X.-H., Heron, B.M. 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 (2015) RSC Advances, 5 (6), pp. 3978-3998.

Wu, Y.-Y., Zhao, F.-Q., Xu, S.-Y., Ju, X.-H. Access to novel graphene-like sheet of hydroboron: First- principles investigation (2015) Chemistry - An Asian Journal, 10 (2), pp. 362-369.

Tang, Y., Yang, H., Ju, X., Lu, C., Cheng, G. Novel Energetic Compounds Based on 5-Methyl-1-Aminotetrazole (2015) Journal of Energetic Materials, 33 (2), pp. 145-154.

Ye, C.-C., An, Q., Goddard, W.A., Cheng, T., Zybin, S., Ju, X.-H. Initial decomposition reactions of bicyclo-HMX [BCHMX or cis -1,3,4,6-tetranitrooctahydroimidazo-[4,5- d ]imidazole] from quantum molecular dynamics simulations (2015) Journal of Physical Chemistry C, 119 (5), pp. 2290-2296.

Fu, X.-L., Fan, X.-Z., Ju, X.-H., Qi, X.-F., Li, J.-Z., Yu, H.-J. Molecular dynamic simulations on the interaction between an HTPE polymer and energetic plasticizers in a solid propellant (2015) RSC Advances, 5 (65), pp. 52844-52851.

Ju, Z.-M., Jia, H.-L., Ju, X.-H., Zhou, X.-F., Shi, Z.-Q., Zheng, H.-G., Zhang, M.-D. Improvement of dye-sensitized solar cells performance through introducing different heterocyclic groups to triarylamine dyes (2015) RSC Advances, 5 (5), pp. 3720-3727.

Yu, Q., Wang, Z., Yang, H., Wu, B., Lin, Q., Ju, X., Lu, C., Cheng, G. N-trinitroethyl-substituted azoxyfurazan: High detonation performance energetic materials (2015) RSC Advances, 5 (35), pp. 27305-27312.

Jia, H.-L., Ju, Z.-M., Sun, H.-X., Ju, X.-H., Zhang, M.-D., Zhou, X.-F., Zheng, H.-G. Improvement of photovoltaic performance of DSSCs by modifying panchromatic zinc porphyrin dyes with heterocyclic units (2014) Journal of Materials Chemistry A, 2 (48), pp. 20841-20848.

Wu, Y.-Y., Zhao, F.-Q., Xu, S.-Y., Ju, X.-H. A density functional theory study of adsorption and dissociation of isopropyl nitrate on an Al(111) surface (2014) Canadian Journal of Chemistry, 93 (3), pp. 362-367.

Wu, B., Wang, Z., Yang, H., Lin, Q., Ju, X., Lu, C., Cheng, G. Synthesis and characterization of a new family of energetic salts based on guanidinium cation containing furoxanyl functionality (2014) RSC Advances, 4 (102), pp. 58243-58251.

Li, X.-H., Ju, X.-H. Molecular dynamic simulation of melting points of trans-1,4,5,8-tetranitro-1,4,5,8-tetraazadacalin (TNAD) with some propellants (2014) Chinese Journal of Chemical Physics, 27 (4), pp. 412-418.

Ye, C.-C., Sun, Jie., Zhao, F.-Q., Xu, S.-Y., Ju, X.-H. DFT study for adsorption and decomposition mechanism of trimethylene oxide on Al(111) surface (2014) Bulletin of the Korean Chemical Society, 35 (7), pp. 2013-2018.

Ye, C.-C., Zhao, F.-Q., Xu, S.-Y., Ju, X.-H. Density functional theory studies of methanol adsorption and decomposition mechanism on Al13 clusters (2014) Canadian Journal of Chemistry, 92 (4), pp. 293-298.

Tang, Y., Yang, H., Ju, X., Huang, H., Lu, C., Cheng, G. A novel N-N bond cleavage in 1,5-diaminotetrazole: Synthesis and characterization of 5-picrylamino-1,2,3,4-tetrazole (PAT) (2014) Journal of Materials Chemistry A, 2 (12), pp. 4127-4131.

Zhao, J.-Y., Zhao, F.-Q., Xu, S.-Y., Ju, X.-H. Theoretical study of the geometries and decomposition energies of CO 2 on Al12X: Doping effect of Al12X (2014) Journal of Molecular Graphics and Modelling, 48, pp. 9-17.

Yin, J., Hu, Y., Ju, X.-H. Theoretical investigations on charge-transfer properties of pentacenequinone derivatives as n-type organic semiconductors (2014) Journal of Molecular Modeling, 20 (10), 8 p.

Wu, Y.-Y., Zhao, F.-Q., Ju, X.-H. DFT study on structure and stability of MgBn±m clusters (2014) Computational and Theoretical Chemistry, 1027, pp. 151-159.

Wu, Y.-Y., Zhao, F.-Q., Ju, X.-H. A comparison of the accuracy of semi-empirical PM3, PDDG and PM6 methods in predicting heats of formation for organic compounds (2014) Journal of the Mexican Chemical Society, 58 (2), pp. 223-229.

Chaitanya, K., Ju, X.-H., Heron, B.M. Theoretical study on the light harvesting efficiency of zinc porphyrin sensitizers for DSSCs (2014) RSC Advances, 4 (51), pp. 26621-26634.

Zhou, S.-Q., Li, D.-H., Zhao, F.-Q., Ju, X.-H. A DFT study of adsorption and decomposition of nitroamine molecule on Mg(001) surface (2014) Structural Chemistry, 25 (2), pp. 409-417.

Li, H.-R., Shu, Y.-J., Song, C., Chen, L., Xu, R.-J., Ju, X.-H. The smart precursors of energetic-energetic cocrystals from eutectic precursors (2014) Chinese Chemical Letters, 25 (5), pp. 783-786.

Tang, Y., Yang, H., Shen, J., Wu, B., Ju, X., Lu, C., Cheng, G. 4-(1-Amino-5-aminotetrazolyl)methyleneimino-3-methylfuroxan and its derivatives: Synthesis, characterization, and energetic properties (2014) European Journal of Inorganic Chemistry, (7), pp. 1231-1238.

Wu, B., Yang, H., Wang, Z., Lin, Q., Ju, X., Lu, C., Cheng, G. Synthesis and characterization of new energetic derivatives containing a high nitrogen content moiety and picryl group: A new strategy for incorporating the picryl functionality (2014) RSC Advances, 4 (95), pp. 53282-53290.

Li, X.-H., Ju, X.-H. Density functional theory study on (Mg(BH4))n (n=1-4) clusters as a material for hydrogen storage (2013) Computational and Theoretical Chemistry, 1025, pp. 46-51.

Ye, C.-C., Zhao, F.-Q., Xu, S.-Y., Ju, X.-H. Density functional theory studies on adsorption and decomposition mechanism of FOX-7 on Al13 clusters (2013) Canadian Journal of Chemistry, 91 (12), pp. 1207-1212.

Zeng, X.-L., Huang, S.-Q.-S., Ju, X.-H. Density functional theory study of the gas-phase reaction of U+ with CO2 (2013) Wuli Huaxue Xuebao/ Acta Physico - Chimica Sinica, 29 (11), pp. 2308-2312.

Zhao, J.-Y., Zhang, Y., Zhao, F.-Q., Ju, X.-H. Adsorption of carbon dioxide on Al12X clusters studied by density functional theory: Effect of charge and doping (2013) Journal of Physical Chemistry A, 117 (47), pp. 12519-12528.

Chaitanya, K., Ju, X.H., Heron, B.M., Gabbutt, C.D. Vibrational spectra and static vibrational contribution to first hyperpolarizability of naphthopyrans - A combined experimental and DFT study (2013) Vibrational Spectroscopy, 69, pp. 65-83.

Li, M., Xie, L.-F., Ju, X.-H., Zhao, F.-Q. Theoretical study on intramolecular hydrogen transfer of 1-methylbutyl peroxide radical1 (2013) Petroleum Chemistry, 53 (6), pp. 431-437.

Li, H., Shu, Y., Gao, S., Chen, L., Ma, Q., Ju, X. Easy methods to study the smart energetic TNT/CL-20 co-crystal (2013) Journal of Molecular Modeling, 19 (11), pp. 4909-4917.

Zeng, X.-L., Ju, X.-H. Density functional theory study of intermolecular interaction between RDX and H2O (2013) Advanced Materials Research, 750-752, pp. 1848-1851.

Ye, C.-C., Zhao, F.-Q., Xu, S.-Y., Ju, X.-H. A DFT study of adsorption and decomposition of hexahydro-1,3,5-trinitro-1, 3,5-triazine on Mg(0001) surface (2013) Journal of Molecular Modeling, 19 (10), pp. 4459-4465.

Li, X.-H., Zhao, F.-Q., Xu, S.-Y.., Ju, X.-H. Molecular dynamics simulation on miscibility of trans-1,4,5,8-tetranitro-1, 4,5,8 -tetraazadecalin (TNAD) with some propellants (2013) Journal of Molecular Modeling, 19 (6), pp. 2391-2397.

Ye, C.-C., Zhao, F.-Q., Xu, S.-Y., Ju, X.-H. Adsorption and decomposition mechanism of hexogen (RDX) on Al(111) surface by periodic DFT calculations (2013) Journal of Molecular Modeling, 19 (6), pp. 2451-2458.

Tang, Y., Yang, H., Wu, B., Ju, X., Lu, C., Cheng, G. Synthesis and characterization of a stable, catenated N11 energetic salt (2013) Angewandte Chemie - International Edition, 52 (18), pp. 4875-4877.

Ju, X.-H., Liao, X. Electronic mobilities of fluorinated oligoacenes (2013) International Journal of Materials Research, 104 (1), pp. 109-113.

Zhao, J.-Y., Zhao, F.-Q., Gao, H.-X., Ju, X.-H. DFT studies of the adsorption and dissociation of H2O on the Al13 cluster: Origins of this reactivity and the mechanism for H 2 release (2013) Journal of Molecular Modeling, 19 (4), pp. 1789-1799.

Tang, G., Li, R., Kou, S., Zhou, H., Zhang, Y., Ju, X., Wei, C. DFT study of the effect of different metals on structures and electronic spectra of some organic-metal compounds as sensitizing dyes (2013) Asian Journal of Chemistry, 25 (7), pp. 3633-3643.

Zhao, J.-Y., Zhao, F.-Q., Xu, S.-Y., Ju, X.-H. DFT studies on doping effect of Al12X: Adsorption and dissociation of H2O on Al12X clusters (2013) Journal of Physical Chemistry A, 117 (10), pp. 2213-2222.

Zeng, X.-L., Xu, S.-Y., Ju, X.-H. Potential function and thermodynamic property of UO (2013) Chinese Journal of Chemical Physics, 26 (1), pp. 51-53.

Zeng, X.-L., Huang, S.-Q., Ju, X.-H. Ab initio study on the reaction of uranium with oxygen (2013) Journal of Radioanalytical and Nuclear Chemistry, 298 (1), pp. 481-484.

Zhang, M.-D., Xie, H.-X., Ju, X.-H., Qin, L., Yang, Q.-X., Zheng, H.-G., Zhou, X.-F. D-D-π-A organic dyes containing 4,4′-di(2-thienyl)triphenylamine moiety for efficient dye-sensitized solar cells (2013) Physical Chemistry Chemical Physics, 15 (2), pp. 634-641.

Tang, Y., Yang, H., Shen, J., Wu, B., Ju, X., Lu, C., Cheng, G. Synthesis and characterization of 1,1′-azobis(5-methyltetrazole) (2012) New Journal of Chemistry, 36 (12), pp. 2447-2450.

Zeng, X.-L., Ju, X.-H., Xu, S.-Y. Interatomic potential and thermodynamic property of diatomic uranium (2012) Advanced Materials Research, 550-553, pp. 2810-2813.

Huang, S.-Q., Zeng, X.-L., Ju, X.-H., Xu, S.-Y. Density functional theory study of magnesium surface (2012) Advanced Materials Research, 554-556, pp. 1609-1612.

Zeng, X.-L., Ju, X.-H., Gao, H.-X. Theoretical study of 4,10-Dinitro-2,6,8,12-tetraoxa-4,10-diaza-tetracyclododecane (TEX) (2012) Advanced Materials Research, 554-556, pp. 1618-1623.

Ye, C., Ju, X., Zhao, F., Xu, S. Adsorption and decomposition mechanism of 1,1-diamino-2,2-dinitroethylene on al(111) surface by periodic DFT calculations (2012) Chinese Journal of Chemistry, 30 (10), pp. 2539-2548.

Tang, G., Zhao, J., Jiang, Z., Kou, S., Ju, X., Wei, C. DFT and ab initio study on non-linear optical (NLO) properties of some organic complexes with different conjugate linker and substituent groups (2012) Optics and Spectroscopy (English translation of Optika i Spektroskopiya), 113 (3), pp. 240-258.

Ye, C.-C., Zhao, F.-Q., Ju, X.-H. Strain energy calculations of caged silanes (2012) Phosphorus, Sulfur and Silicon and the Related Elements, 187 (8), pp. 997-1002.

Zhou, S.-Q., Ju, X.-H., Zhao, F.-Q., Xu, S.-Y. Periodic DFT study of adsorption of nitroamine molecule on α-Al 2O 3(0 0 1) surface (2012) Applied Surface Science, 258 (19), pp. 7334-7342.

Xie, L.-F., Ye, C.-C., Ju, X.-H., Zhao, F.-Q. Theoretical study on dimers of 2,6-diamino-3,5-dinitropyridine and its N-oxide (2012) Journal of Structural Chemistry, 53 (4), pp. 659-664.

Zhou, S.-Q., Ju, X.-H., Gu, X., Zhao, F.-Q., Yi, J.-H. Adsorption of 2,4,6-trinitrotoluene on Al(111) ultrathin film: Periodic DFT calculations (2012) Structural Chemistry, 23 (3), pp. 921-930.

Zhao, J.-Y., Zhao, F.-Q., Ju, X.-H., Gao, H.-X., Zhou, S.-Q. Density Functional Theory Studies on the Adsorption of NH 2NO 2 on Al 13 Cluster (2012) Journal of Cluster Science, 23 (2), pp. 395-410.

Hu, C.-Y., Wang, T., Ju, X.-H., Zeng, X.-L. Density functional study of relationship between structure and carcinogenicity/mutagenicity of heterocyclic aromatic amines (2012) Nanjing Li Gong Daxue Xuebao/Journal of Nanjing University of Science and Technology, 36 (2), pp. 348-352.

Ju, X.-H., Ye, C.-C., Xu, S.-Y. Overview on quantum chemical computing and molecular dynamic simulations of energetic materials (2012) Huozhayao Xuebao/Chinese Journal of Explosives and Propellants, 35 (2), pp. 1-9.

Zhang, M.-D., Pan, H., Ju, X.-H., Ji, Y.-J., Qin, L., Zheng, H.-G., Zhou, X.-F. Improvement of dye-sensitized solar cells' performance through introducing suitable heterocyclic groups to triarylamine dyes (2012) Physical Chemistry Chemical Physics, 14 (8), pp. 2809-2815.

Ye, C.-C., Xie, L.-F., Ju, X.-H. Theoretical study on thermodynamic properties and stabilities of n-silanes (2011) Phosphorus, Sulfur and Silicon and the Related Elements, 186 (9), pp. 1948-1961.

Qiu, L., Lin, J.-G., Gong, X.-D., Ju, X.-H., Luo, S.-N. Theoretical studies on electronic structure and absorption spectrum of prototypical technetium-diphosphonate complex 99mTc-MDP (2011) Bulletin of the Korean Chemical Society, 32 (7), pp. 2358-2368.

Qiu, L., Lin, J.-G., Ju, X.-H., Gong, X.-D., Luo, S.-N. Structural investigation of technetium-diphosphonate complex 99mTc-MDP (2011) Chinese Journal of Chemical Physics, 24 (3), pp. 295-304.

Zhou, S.-Q., Zhou, S.-M., Hu, T., Ju, X.-H. Density functional theory study on (LiNH2)n (n=1-5) clusters (2011) Journal of Molecular Modeling, 17 (2), pp. 235-242.

Liao, X., Ju, X.-H., Zhao, F.-Q., Yi, J.-H. Substituent effects on thermodynamic and detonation properties of polynitrobenzenes (2010) Propellants, Explosives, Pyrotechnics, 35 (6), pp. 567-571.

Fan, X., Gu, C., Chen, G., Ju, X. Theoretical studies on energetic property and stability of pyrazine and pyridine derivatives (2010) Chinese Journal of Chemistry, 28 (12), pp. 2364-2370.

Liao, X., Zhou, S.-Q., Jü, X.-H. An overview of gas adsorption and corrosion of uranium (2010) Corrosion and Protection, 31 (9), pp. 734-736+744.

Gu, C., Ju, X., Jiang, X., Yu, K., Yang, S., Sun, C. Improved 3D-QSAR analyzes for the predictive toxicology of polybrominated diphenyl ethers with CoMFA/CoMSIA and DFT (2010) Ecotoxicology and Environmental Safety, 73 (6), pp. 1470-1479.

Zhou, S.-Q., Zhao, F.-Q., Ju, X.-H., Cheng, X.-C., Yi, J.-H. A density functional theory study of adsorption and decomposition of nitroamine molecules on the Al(111) surface (2010) Journal of Physical Chemistry C, 114 (20), pp. 9390-9397.

He, Z.-W., Zhou, S.-Q., Ju, X.-H., Liu, Z.-L. Computational investigation on 2,6-diamino-3,5-dinitropyridine-1-oxide crystal (2010) Structural Chemistry, 21 (3), pp. 651-656.

Li, Y.-F., Liao, X., Ju, X.-H., Yi, J.-H., Xu, S.-Y. Density functional theory study on tautomerization of polyazido-azine (2010) Hanneng Cailiao/Chinese Journal of Energetic Materials, 18 (3), pp. 241-246.

Gu, C.G., Ju, X.H., Jiang, X., Wang, F., Yang, S.G., Sun, C. DFT study on the bromination pattern dependence of electronic properties and their validity in quantitative structure-activity relationships of polybrominated diphenyl ethers (2009) SAR and QSAR in Environmental Research, 20 (3-4), pp. 287-307.

Fan, X.-W., Qiu, L., Ju, X.-H. Cage strain in nitro-substituted 1,3,5,7-tetraazacubanes (2009) Structural Chemistry, 20 (6), pp. 1039-1042.

Li, Y.-F., Wang, Z.-Y., Ju, X.-H., Fan, X.-W. Computational study of substituted 2,2′-bi-1H-imidazole as high energetic materials (2009) Journal of Molecular Structure: THEOCHEM, 907 (1-3), pp. 29-34.

Qiu, L., Lin, J., Ju, X., Yang, M., Luo, S., Cao, G. Periodic DFT investigation on the structure and properties of TNAD crystal (2009) International Journal of Quantum Chemistry, 109 (7), pp. 1598-1608.

Huang, Y.-C., Wang, S.-F., Ju, X.-H., Du, J.-Y., Zhou, T., Ye, S.-Y. Theoretical studies on the pyrolysis mechanism of pyridazine (2009) Gaodeng Xuexiao Huaxue Xuebao/Chemical Journal of Chinese Universities, 30 (5), pp. 1005-1009.

Ju, X.-H., Wang, Z.-Y. Theoretical study on thermodynamic and detonation properties of polynitrocubanes (2009) Propellants, Explosives, Pyrotechnics, 34 (2), pp. 106-109.

Ju, X.-H., Wang, Z.-Y. Prediction of caged polyaza polynitroamine (Tetracyclo-HMX) as energetic compound (2009) Journal of Energetic Materials, 27 (2), pp. 133-143.

Fan, X.-W., Ju, X.-H., Guo, X., Xiao, H.-M. Interaction between Bu-NENA and polymer binders (2009) Nanjing Li Gong Daxue Xuebao/Journal of Nanjing University of Science and Technology, 33 (2), pp. 262-266.

Li, Y.-F., Fan, X.-W., Wang, Z.-Y., Ju, X.-H. A density functional study of substituted pyrazole derivatives (2009) Journal of Molecular Structure: THEOCHEM, 896 (1-3), pp. 96-102.

Ju, X.-H., Wang, Z.-Y. Theoretical study of 2,4,6-Tris(3′,5′-Diamino-2′, 4′,6′-Trinitrophenylamino)-1,3,5-Triazine (2009) Journal of Energetic Materials, 27 (1), pp. 51-62.

Gu, C., Jiang, X., Ju, X., Gong, X., Wang, F., Bian, Y., Sun, C. QSARs for congener-specific toxicity of polyhalogenated dibenzo-p-dioxins with DFT and WHIM theory (2009) Ecotoxicology and Environmental Safety, 72 (1), pp. 60-70.

Qiu, L., Gong, X., Ju, X., Xiao, H. Substituent effect on the molecular stability, group interaction, detonation performance, and thermolysis mechanism of nitroamino-substituted cyclopentanes and cyclohexanes (2008) Science in China, Series B: Chemistry, 51 (12), pp. 1231-1245.

Zhu, Y.-G., Ju, X.-H., Song, Y.-L., Huang, K.-X., Li, Y.-Z., Zheng, H.-G. Synthesis, crystal structure and nonlinear optical properties of an oxomolybdate-copper cluster [Cu4(PPh3)6] [Mo8O2O26] (2008) Chinese Journal of Inorganic Chemistry, 24 (12), pp. 2029-2034.

Fan, X.-W., Ju, X.-H., Xiao, H.-M. Density functional theory study of piperidine and diazocine compounds (2008) Journal of Hazardous Materials, 156 (1-3), pp. 342-347.

Qiu, L., Li, W., Fan, X., Ju, X., Cao, G., Luo, S. Experimental and theoretical study on a novel supramolecular complex constructed from benzenetetracarboxylatic acid and 1,2,3,4-tetra(4-pyridlyl)thiophene (2008) Inorganic Chemistry Communications, 11 (7), pp. 727-729.

Huang, Y.-C., Du, J.-Y., Ju, X.-H., Ye, S.-Y., Zhou, T. Mechanisms and kinetics of radical reaction of O(1D, 3P) + HCN system (2008) Jiegou Huaxue, 27 (4), pp. 437-444.

Liu, H., Zhao, H., Wang, Z., Ju, X. Computational note on thermodynamic function of polybrominated biphenyls (PBBs) (2008) Journal of Molecular Structure: THEOCHEM, 854 (1-3), pp. 111-112.

Meng, Y., Ju, X.-H., Xiao, H.-M. Density function theory studies on reaction mechanism of organic nitrogen during coal pyrolysis (2008) Nanjing Li Gong Daxue Xuebao/Journal of Nanjing University of Science and Technology, 32 (2), pp. 241-247.

Fan, X.-W., Ju, X.-H. Theoretical studies on four-membered ring compounds with NF2, ONO2, N3, and NO2 groups (2008) Journal of Computational Chemistry, 29 (4), pp. 505-513.

Fan, X.-W., Ju, X.-H., Xia, Q.-Y., Xiao, H.-M. Strain energies of cubane derivatives with different substituent groups (2008) Journal of Hazardous Materials, 151 (1), pp. 255-260.

Ma, H., Xiao, H., Song, J., Ju, X., Zhu, W., Yu, K. Molecular structure of 4-amino-1,2,4-triazol-5-one and a density-functional theoretical investigation of its dimers and crystal band structure (2008) Chemical Physics, 344 (1-2), pp. 79-89.

Ju, X.-H., Wang, Z.-Y., Qiu, L. Theoretical study of heterocyclic nitro compounds for use as novel explosives and propellants (2008) Journal of the Chinese Chemical Society, 55 (6), pp. 1272-1276.

Zhao, H.-M., Wei, X.-Y., Wang, Z.-Y., Ju, X.-H. DFT investigation on heats of formation and group interactions of polyisocyanoadamantanes with respect to isocyano substituents (2007) Journal of Molecular Structure: THEOCHEM, 817 (1-3), pp. 5-10.

Gu, C.G., Jiang, X., Ju, X.H., Yang, X.L., Yu, G.F. DFT study on the structure-toxicity relationship of dioxin compounds using PLS analysis (2007) SAR and QSAR in Environmental Research, 18 (5-6), pp. 603-619.

Gu, C., Jiang, X., Ju, X., Yu, G., Bian, Y. QSARs for the toxicity of polychlorinated dibenzofurans through DFT-calculated descriptors of polarizabilities, hyperpolarizabilities and hyper-order electric moments (2007) Chemosphere, 67 (7), pp. 1325-1334.

Wang, G.-X., Xiao, H.-M., Ju, X.-H., Gong, X.-D. Theoretical studies on densities, detonation velocities and pressures and electric spark sensitivities of energetic materials (2007) Acta Chimica Sinica, 65 (6), pp. 517-524.

Ju, X.-H., Wang, Z.-Y., Yan, X.-F., Xiao, H.-M. Density functional theory studies on dioxygen difluoride and other fluorine/oxygen binary compounds: Availability and shortcoming (2007) Journal of Molecular Structure: THEOCHEM, 804 (1-3), pp. 95-100.

Qiu, L., Xiao, H., Gong, X., Ju, X., Zhu, W. Crystal density predictions for nitramines based on quantum chemistry (2007) Journal of Hazardous Materials, 141 (1), pp. 280-288.

Yang, G.-Y., Yu, J., Wang, Z.-Y., Zeng, X.-L., Ju, X.-H. QSPR study on the aqueous solubility (-lgSw) and n-octanol/water partition coefficients (lg/Kow) of Polychlorinated Dibenzo-p-dioxins (PCDDs) (2007) QSAR and Combinatorial Science, 26 (3), pp. 352-357.

Ju, X.-H., Wang, Z.-Y., Xiao, H.-M. DFT study of the group interactions in 1,3,5-triamino-2,4,6-trinitrobenzene and 1,3,5-triamino-2,4,6-tridifluoroaminobenzene (2007) Journal of the Chinese Chemical Society, 54 (2), pp. 313-316.

Sun, X.-Q., Ju, X.-H., Xu, X.-J., Fan, X.-W. Theoretical study on the intermolecular interactions between 1,1-diamino-2,2-dinitroethylene and H2O (2007) Journal of the Chinese Chemical Society, 54 (6), pp. 1451-1456.

Fan, X.-W., Ju, X.-H., Xiao, H.-M., Qiu, L. Theoretical studies on heats of formation, group interactions, and bond dissociation energies in neopentyl difluoroamino compounds (2006) Journal of Molecular Structure: THEOCHEM, 801 (1-3), pp. 55-62.

Qiu, L., Xiao, H.-M., Gong, X.-D., Ju, X.-H. Theoretical studies on the thermodynamic properties and detonation performances of bicyclic nitramines: TNAD isomers (2006) Jiegou Huaxue, 25 (11), pp. 1309-1320.

Zhou, S.-Q., Ju, X.-H., Fan, X.-W. Intermolecular interactions of sulfur trioxide and sulfuric acid dimers studied by the DFT method (2006) Journal of Chemical Research, (12), pp. 790-793.

Yan, X.-F., Xiao, H.-M., Ju, X.-H., Gong, X.-D. QSAR study of nitroaromatic compounds toxicity to the Tetrahymena pyriformis (2006) Acta Chimica Sinica, 64 (5), pp. 375-380.

Xu, X.-J., Xiao, H.-M., Gong, X.-D., Ju, X.-H. Computational studies on the nitration of adamantane with NO2 (2006) Acta Chimica Sinica, 64 (4), pp. 306-312.

Huang, Y.-C., Ju, X.-H., Qiu, L., Xiao, H.-M. Theoretical study on the reaction of HNO with O radical with density functional theory (2006) Chinese Journal of Inorganic Chemistry, 22 (11), pp. 1962-1966.

Yuan, L.X., Yu, J., Wang, Z.Y., Liu, H.X., Ju, X.H. Thermodynamic property and relative stability of 76 polybrominated naphthalenes by density functional theory (2006) Journal of Chemical and Engineering Data, 51 (6), pp. 2032-2037.

Qiu, L., Xiao, H.-M., Zhu, W.-H., Ju, X.-H., Gong, X.-D. Theoretical study on the high energy density compound hexanitrohexaazatricyclotetradecanedifuroxan (2006) Chinese Journal of Chemistry, 24 (11), pp. 1538-1546.

Xu, X.-J., Xiao, H.-M., Wang, G.-X., Ju, X.-H. Theoretical studies on structures and relative stability for polynitrohexaazaadamantanes (2006) Chinese Journal of Chemical Physics, 19 (5), pp. 395-400.

Yu, J., Zhang, X., Wang, Z.Y., Ju, X. Computational note on thermodynamic function of polybrominated dibenzo-p-dioxins (PBDDs) (2006) Journal of Molecular Structure: THEOCHEM, 767 (1-3), pp. 1-2.

Wang, G., Xiao, H., Ju, X., Gong, X. Calculation of detonation velocity, pressure, and electric sensitivity of nitro arenes based on quantum chemistry (2006) Propellants, Explosives, Pyrotechnics, 31 (5), pp. 361-368.

Lu, Y.-L., Gong, X.-D., Ju, X.-H., Ma, X.-F., Xiao, H.-M. Theoretical studies on intermolecular interactions of 4-amino-5-nitro-1,2, 3-triazole dimers (2006) Jiegou Huaxue, 25 (8), pp. 1004-1010.

Ju, X.-H., Ji, G.-F., Xiao, H.-M. Heat of formations and group interactions of polydifluoroaminoadamantanes: First-principle predictions (2006) Chemical Physics, 326 (2-3), pp. 395-400.

Ju, X.-H., Lu, Y.-L., Ma, X.-F., Xiao, H.-M. Computational study on potassium picrate crystal (2006) Propellants, Explosives, Pyrotechnics, 31 (4), pp. 290-293.

Yang, G., Zhang, X., Wang, Z., Liu, H., Ju, X. Estimation of the aqueous solubility (-lgSw) of all polychlorinated dibenzo-furans (PCDF) and polychlorinated dibenzo-p-dioxins (PCDD) congeners by density functional theory (2006) Journal of Molecular Structure: THEOCHEM, 766 (1), pp. 25-33.

Lu, Y.-L., Gong, X.-D., Ju, X.-H., Ji, G.-F., Xiao, H.-M. Structures and properties of 1,2,3-triazoles and 1,2,4-triazoles (2006) Jiegou Huaxue, 25 (5), pp. 582-588.

Xu, X.J., Xiao, H.M., Ma, X.F., Ju, X.H. Looking for high-energy density compounds among hexaazaadamantane derivatives with - CN, - NC, and - ONO2 groups (2006) International Journal of Quantum Chemistry, 106 (7), pp. 1561-1568.

Yan, X.-F., Xiao, H.-M., Gong, X.-D., Ju, X.-H. A comparison of semiempirical and first principle methods for establishing toxicological QSARs of nitroaromatics (2006) Journal of Molecular Structure: THEOCHEM, 764 (1-3), pp. 141-148.

Xu, X.-J., Xiao, H.-M., Ju, X.-H., Gong, X.-D., Zhu, W.-H. Computational studies on polynitrohexaazaadmantanes as potential high energy density materials (2006) Journal of Physical Chemistry A, 110 (17), pp. 5929-5933.

Wang, G.-X., Xiao, H.-M., Xu, X.-J., Ju, X.-H. Detonation velocities and pressures, and their relationships with electric spark sensitivities for nitramines (2006) Propellants, Explosives, Pyrotechnics, 31 (2), pp. 102-109.

Ma, X.-F., Xiao, J.-J., Huang, H., Ju, X.-H., Li, J.-S., Xiao, H.-M. Simulative calculation of mechanical property, binding energy and detonation property of TATB/fuorine-polymer PBX (2006) Chinese Journal of Chemistry, 24 (4), pp. 473-477.

Qiu, L., Xiao, H., Gong, X., Ju, X., Zhu, W. Theoretical studies on the structures, thermodynamic properties, detonation properties, and pyrolysis mechanisms of spiro nitramines (2006) Journal of Physical Chemistry A, 110 (10), pp. 3797-3807.

Ju, X.-H., Qiu, L., Xiao, H.-M. Computational investigation on 2,4,6-trinitrochlorobenzene crystal (2006) Propellants, Explosives, Pyrotechnics, 31 (1), pp. 38-41.

Xu, X.J., Xiao, H.M., Gong, X.D., Ju, X.H., Chen, Z.X. Theoretical studies on the vibrational spectra, thermodynamic properties, detonation properties, and pyrolysis mechanisms for polynitroadamantanes (2005) Journal of Physical Chemistry A, 109 (49), pp. 11268-11274.

Zhou, S.-Q., Ju, X.-H., Xiao, H.-M., Fan, X.-W. Theoretical study on intermolecular interactions of tetrazole-water dimers (2005) Huozhayao Xuebao/Chinese Journal of Explosives and Propellants, 28 (4), pp. 1-4+13.

Fang, G.-Y., Xu, L.-N., Xiao, H.-M., Ju, X.-H. Theoretical study on intermolecular interactions of 3-nitro-1,2,4-triazol- 5-one with NH3 and H2O (2005) Acta Chimica Sinica, 63 (12), pp. 1055-1061.

Qiu, L., Xiao, H.-M., Ju, X.-H., Gong, X.-D. Theoretical study on the structures and properties of bicyclo-HMX (2005) Acta Chimica Sinica, 63 (5), pp. 377-384.

Xu, L.-N., Xiao, H.-M., Fang, G.-Y., Ju, X.-H. Theoretical study on intermolecular interactions of 3-nitro-1,2,4-triazol- 5-one dimers (2005) Acta Chimica Sinica, 63 (12), pp. 1062-1068.

Xu, X.-J., Xiao, H.-M., Ju, X.-H., Gong, X.-D. Theoretical study on the structure and properties of 1,3,5,7- tetranitroadamantane (2005) Acta Chimica Sinica, 63 (1), pp. 27-32.

Zhou, S.-Q., Ju, X.-H., Xiao, H.-M. Theoretical study on the intermolecular interactions of tetrazole dimers (2005) Jiegou Huaxue, 24 (10), pp. 1203-1210.

Ju, X.-H., Ji, G.-F., Qiu, L., Xiao, H.-M. Periodic Ab initio calculations on Ag+ and Cu+ azides (2005) Gaodeng Xuexiao Huaxue Xuebao/Chemical Journal of Chinese Universities, 26 (11), pp. 2125-2127.

Qiu, L., Xiao, H.E.M., Ju, X.H., Gong, X.D. Theoretical study of the structures and properties of cyclic nitramines: Tetranitrotetraazadecalin (TNAD) and its isomers (2005) International Journal of Quantum Chemistry, 105 (1), pp. 48-56.

Ju, X.-H., Wang, X., Bei, F.-L. Substituent effects on heats of formation, group interactions, and detonation properties of polyazidocubanes (2005) Journal of Computational Chemistry, 26 (12), pp. 1263-1269.

Fang, G.-Y., Xu, L.-N., Hu, X.-G., Li, X.-H., Xiao, H.-M., Ju, X.-H., Gong, X.-D. Density functional theory study of the interaction between 3-nitro-1,2,4-triazole-5-one and water (2005) Journal of Theoretical and Computational Chemistry, 4 (3), pp. 849-856.

Yan, X.-F., Xiao, H.-M., Ju, X.-H., Gong, X.-D. DFT study on the QSAR of nitroaromatic compound toxicity to the fathead minnow (2005) Chinese Journal of Chemistry, 23 (8), pp. 947-952.

Qiu, L., Xiao, H., Ju, X., Gong, X. Structures and properties of Hexanitrohexaazatricyclododecane - Molecular design of HEDM (2005) Chinese Journal of Chemical Physics, 18 (4), pp. 541-546.

Xia, Q.-Y., Xiao, H.-M., Ju, X.-H., Gong, X.-D. Theoretical study on the structures and properties of group III A metallic azide clusters (2005) Gaodeng Xuexiao Huaxue Xuebao/Chemical Journal of Chinese Universities, 26 (5), pp. 922-926.

Xu, X.-J., Xiao, H.-M., Ju, X.-H., Gong, X.-D. Theoretical study on pyrolysis mechanism for ε- hexanitrohexaazaisowurtzitane (2005) Chinese Journal of Organic Chemistry, 25 (5), pp. 536-539.

Qiu, L., Xiao, H.-M., Ju, X.-H., Gong, X.-D. Theoretical study on the pyrolysis mechanisms of tetranitrotetraazabicyclooctane in gas phase (2005) Hanneng Cailiao/Energetic Materials, 13 (2), pp. 74-78.

Ju, X.-H., Xu, X.-J., Xiao, H.-M. Computational study of picric acid and potassium picrate (2005) Journal of Energetic Materials, 23 (2), pp. 121-130.

Yan, X.-F., Xiao, H.-M., Gong, X.-D., Ju, X.-H. Quantitative structure-activity relationships of nitroaromatics toxicity to the algae (Scenedesmus obliguus) (2005) Chemosphere, 59 (4), pp. 467-471.

Ju, X.-H., Xiao, H.E.-M., Chen, L.I.-T. Periodic DFT approach to benzotrifuroxan crystal (2005) International Journal of Quantum Chemistry, 102 (2), pp. 224-229.

Ju, X.-H., Li, Y.-M., Xiao, H.-M. Theoretical studies on the heats of formation and the interactions among the difluoroamino groups in polydifluoroaminocubanes (2005) Journal of Physical Chemistry A, 109 (5), pp. 934-938.

Xu, X.-J., Xiao, H.-M., Ju, X.-H., Gong, X.-D. Theoretical study on the vibrational spectra, thermodynamic properties for polynitroadamantanes (2005) Hanneng Cailiao/Energetic Materials, 13 (1), pp. 40-44.

Ju, X.-H., Wang, W.-J., Qiu, L., Xiao, H.-M. Ab initio and DFT studies on the structure, infrared spectrum, and thermodynamic properties of Hoechst 33258 (2005) Journal of the Chinese Chemical Society, 52 (3), pp. 421-427.

Qiu, L., Ju, X.-H., Xiao, H.-M. Density functional theory study of solvent effects on the structure and vibrational frequencies of tetranitrotetraazabicyclooctane "bicyclo- HMX" (2005) Journal of the Chinese Chemical Society, 52 (3), pp. 405-413.

Xiao, H.-M., Ju, X.-H., Xu, L.-N., Fang, G.-Y. A density-functional theory investigation of 3-nitro-1,2,4-triazole-5-one dimers and crystal (2004) Journal of Chemical Physics, 121 (24), pp. 12523-12531.

Ju, X.-H., Xiao, H.-M. A density functional theory investigation on the tautomers and crystal of 2-diazo-4,6-dinitrophenol (2004) Journal of Theoretical and Computational Chemistry, 3 (4), pp. 599-607.

Xia, Q.Y., Xiao, H.M., Ju, X.H., Gong, X.D. Structures and properties of (H2GaN3)n (n = 1-4) clusters: A DFT study (2004) International Journal of Quantum Chemistry, 100 (3), pp. 301-308.

Xia, Q.-Y., Xiao, H.-M., Ju, X.-H., Gong, X.-D. DFT study of dimethylaluminum azide clusters: Structures, energies, frequencies and thermodynamic properties (2004) Chinese Journal of Chemistry, 22 (11), pp. 1245-1249.

Ju, X.-H., Dai, Q.-H., Chen, S., Wang, W.-J. Relationship between structures and carcinogenicities of heterocyclic amines (2004) Chemical Research in Chinese Universities, 20 (6), pp. 774-777.

Ju, X.-H., Bei, F.-L., Xia, Q.-Y., Xiao, H.-M. Intermolecular interaction of HMX: An application of ONIOM methodology (2004) Chemical Research in Chinese Universities, 20 (5), pp. 602-605.

Ju, X., Xiao, H. Periodic DFT study on 1,1-diamino dinitroethylene crystal (2004) Chinese Journal of Chemical Physics, 17 (4), pp. 407-410.

Xia, Q.Y., Xiao, H.M., Ju, X.H., Gong, X.D. Density Functional Theory Study of the Structures and Properties of (H 2AlN3)n (n = 1-4) Clusters (2004) Journal of Physical Chemistry A, 108 (14), pp. 2780-2786.

Qiu, L., Ju, X.-H., Xiao, H.-M. Semi-empirical MO investigation on heats of formation for energetic compounds (2004) Hanneng Cailiao/Energetic Materials, 12 (2), p. 69.

Xia, Q., Xiao, H., Ju, X., Gong, X. Theoretical study on intermolecular interactions of ethyl azide dimers (2004) Chinese Journal of Chemical Physics, 17 (1), pp. 45-50.

Ju, X.-H., Xie, L.-J., Hua, W.-T., Xiao, H.-M. Intermolecular interaction and thermodynamic properties of N-methylacetamide and hydroxyacetonitrile dimers (2004) Journal of Physical Organic Chemistry, 17 (2), pp. 113-117.

Ju, X.-H., Xiao, H.-M., Xia, Q.-Y. Theoretical study on intermolecular interactions and thermodynamic properties of difluoroamine complex (2003) Chinese Journal of Chemistry, 21 (11), pp. 1440-1446.

Ji, G.-F., Xiao, H.-M., Ju, X.-H., Dong, H.-S. Periodic DFT studies on the structure of crystalline TATB (2003) Acta Chimica Sinica, 61 (8), pp. 1186-1191.

Xia, Q.-Y., Xiao, H.-M., Ju, X.-H., Tan, J.-Z., Gong, X.-D., Ji, G.-F. Theoretical study on Lntermolecular interactions of methyl azide dimers (2003) Journal of the Chinese Chemical Society, 50 (3 B), pp. 757-764.

Ju, X.-H., Xiao, H.-M., Xia, Q.-Y. A periodic DFT approach to octanitrocubane crystal (2003) Chemical Physics Letters, 382 (1-2), pp. 12-18.

Ju, X.-H., Xiao, H.-M., Xia, Q.-Y. A density functional theory investigation of 1,1-diamino-2,2-dinitroethylene dimers and crystal (2003) Journal of Chemical Physics, 119 (19), pp. 10247-10255.

Xia, Q.Y., Xiao, H.M., Ju, X.H., Gong, X.D. DFT study on cooperativity in the interactions of hydrazoic acid clusters (2003) International Journal of Quantum Chemistry, 94 (5), pp. 279-286.

Ju, X.-H., Xiao, J.-J., Li, Y., Xiao, H.-M. DFT studies on the high explosive hexanitrohexaazatricyclododecanedinone (2003) Jiegou Huaxue, 22 (2), pp. 223-227.

Ju, X.-H., Xiao, J.-J., Xiao, H.-M. Theoretical study on intermolecular interactions and thermodynamic properties of water-hydrogen peroxide clusters (2003) Journal of Molecular Structure: THEOCHEM, 626, pp. 231-238.

Ju, X.-H., Xiao, H.-M. Ab initio study on interactions in difluoroamine clusters from one to four molecules (2002) Propellants, Explosives, Pyrotechnics, 27 (6), pp. 320-326.

Ju, X.-H., Xiao, H.-M. Intermolecular interaction of hydrazine dimers: A comparative theoretical study (2002) Journal of Molecular Structure: THEOCHEM, 588, pp. 79-86.

Ju, X., Xiao, H., Ji, G. Periodic DFT approaches to crystalline alkali metal azides (2002) Chinese Science Bulletin, 47 (14), pp. 1180-1183.

Ju, X.-H., Xiao, H.-M., Tan, J.-Z. Theoretical study on intermolecular interactions and thermodynamic properties of dimethylnitroamine clusters (2002) Chinese Journal of Chemistry, 20 (7), pp. 629-637.

Ju, X.-H., Xiao, H.-M. Theoretical study on intermolecular interactions and thermodynamic properties of nitroamine dimers (2002) Chinese Journal of Chemistry, 20 (3), pp. 227-234.

Ju, X.-H., Xiao, H.-M., Gong, X.-D. Theoretical Study on the Intermolecular Interaction of N-methyl Nitroamine Dimers (2002) Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities, 23 (3), p. 443.

Ju, X.-H., Xiao, H.-M. Ab initio study on intermolecular interactions of energetic clusters (2002) Journal of Energetic Materials, 20 (2), pp. 153-164.