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51

An ab initio simulation of the UV/Visible spectra of substituted chalcones

Yunsheng Xue, Jie Mou, Yi Liu, Xuedong Gong, Yihua Yang, Lin An

Journal:

Central European Journal of Chemistry

Year:

2010

Language:

english

File:

PDF, 3.88 MB

english, 2010

52

Theoretical Studies on the Structures, Thermodynamic Properties, Detonation Properties, and Pyrolysis Mechanisms of Spiro Nitramines

Qiu, Ling, Xiao, Heming, Gong, Xuedong, Ju, Xuehai, Zhu, Weihua

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 134 KB

english, 2006

53

Theoretical studies on 2-diazo-4,6-dinitrophenol derivatives aimed at finding superior propellants

Yan Liu, Lianjun Wang, Guixiang Wang, Hongchen Du, Xuedong Gong

Journal:

Journal of Molecular Modeling

Year:

2012

Language:

english

File:

PDF, 318 KB

english, 2012

54

Molecular design of new nitramine explosives: 1,3,5,7-tetranitro-8-(nitromethyl)-4-imidazolino[4,5-b]4-imidazolino-[4,5-e] pyridine and its N-oxide

Hui Liu, Hongchen Du, Guixiang Wang, Yan Liu, Xuedong Gong

Journal:

Journal of Molecular Modeling

Year:

2012

Language:

english

File:

PDF, 247 KB

english, 2012

55

Genomic Dissection of Population Substructure of Han Chinese and Its Implication in Association Studies

Shuhua Xu, Xianyong Yin, Shilin Li, Wenfei Jin, Haiyi Lou, Ling Yang, Xiaohong Gong, Hongyan Wang, Yiping Shen, Xuedong Pan, Yungang He, Yajun Yang, Yi Wang, Wenqing Fu, Yu An, Jiucun Wang, Jingze Tan

Journal:

The American Journal of Human Genetics

Year:

2009

Language:

english

File:

PDF, 913 KB

english, 2009

56

Ab initio studies on four alkyl nitric esters

Xuedong Gong, Heming Xiao, B. van de Graaf

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 414 KB

english, 1997

57

Ab initio study of solvent effects on the structure and vibrational frequencies of methyl nitrate

Xuedong Gong, Heming Xiao

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 96 KB

english, 1998

58

Ab initio studies on the conformations, thermodynamic properties and rotational isomerization of diphenylamine (DPA)

Jime Xiao, Xuedong Gong, Yingnan Chiu, Heming Xiao

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 109 KB

english, 1999

59

Hydrogen-Bonding Interactions and Properties of Energetic Nitroamino[1,3,5]triazine-Based Guanidinium Salts: DFT-D and QTAIM Studies

Dr. Fang Wang, Dr. Hongchen Du, Dr. Hui Liu, Prof. Xuedong Gong

Journal:

Chemistry – An Asian Journal

Year:

2012

Language:

english

File:

PDF, 1.16 MB

english, 2012

60

A theoretical study of the structure–radical scavenging activity of hydroxychalcones

Yunsheng Xue, Youguang Zheng, Lin An, Ling Zhang, Yan Qian, Ding Yu, Xuedong Gong, Yi Liu

Journal:

Computational and Theoretical Chemistry

Year:

2012

Language:

english

File:

PDF, 1.35 MB

english, 2012

61

QSARs for congener-specific toxicity of polyhalogenated dibenzo-p-dioxins with DFT and WHIM theory

Chenggang Gu, Xin Jiang, Xuehai Ju, Xuedong Gong, Fang Wang, Yongrong Bian, Cheng Sun

Journal:

Ecotoxicology and Environmental Safety

Year:

2009

Language:

english

File:

PDF, 392 KB

english, 2009

62

Computational Studies on the Crystal Structure, Thermodynamic Properties, Detonation Performance, and Pyrolysis Mechanism of 2,4,6,8-Tetranitro-1,3,5,7-tetraazacubane as a Novel High Energy Density Material

Wang, Fang, Du, Hongchen, Zhang, Jianying, Gong, Xuedong

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.91 MB

english, 2011

63

Synthesis and Quantum Chemical Studies of New 4-aminoquinazoline Derivatives as Aurora A/B Kinase Inhibitors

Zheng, Ming, Zheng, Youguang, Xue, Yunsheng, Liu, Yi, An, Lin, Zhang, Ling, Ji, Min, Xue, Bai, Wu, Xuan, Gong, Xuedong, Gu, Ning, Zhan, Xi

Journal:

Chemical Biology & Drug Design

Year:

2013

Language:

english

File:

PDF, 868 KB

english, 2013

64

2,4-Diazido-5-iodo-pyrimidine crystal under high pressure: A comparison of DFT and DFT-D studies

Yan Liu, Guixiang Wang, Xuedong Gong

Journal:

Computational and Theoretical Chemistry

Year:

2012

Language:

english

File:

PDF, 1.92 MB

english, 2012

65

Molecular modeling of several phosphonates onto the stepped calcite (011) surface

Chunyu Chen, Wu Lei, Mingzhu Xia, Fengyun Wang, Xuedong Gong

Journal:

Year:

2013

Language:

english

File:

PDF, 976 KB

english, 2013

66

Theoretical Studies on the Heats of Formation, Detonation Properties, and Pyrolysis Mechanisms of Energetic Cyclic Nitramines

Wang, Fang, Wang, Guixiang, Du, Hongchen, Zhang, Jianying, Gong, Xuedong

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 841 KB

english, 2011

67

A DFT study on the structure and radical scavenging activity of newly synthesized hydroxychalcones

Xue, Yunsheng, Zhang, Ling, Li, Yanli, Yu, Ding, Zheng, Youguang, An, Lin, Gong, Xuedong, Liu, Yi

Journal:

Journal of Physical Organic Chemistry

Year:

2013

Language:

english

File:

PDF, 885 KB

english, 2013

68

DFT Study on Nitration Mechanism of Benzene with Nitronium Ion

Chen, Litao, Xiao, Heming, Xiao, Jijun, Gong, Xuedong

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 79 KB

english, 2003

69

Substituent Effects on the Properties Related to Detonation Performance and Sensitivity for 2,2′,4,4′,6,6′-Hexanitroazobenzene Derivatives

Liu, Yan, Gong, Xuedong, Wang, Lianjun, Wang, Guixiang, Xiao, Heming

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 897 KB

english, 2011

70

Theoretical studies on the structures, densities, detonation properties and thermal stability of 2,4,6-trinitropyridine N -oxide (TNPyO) and its derivatives

Liu, Hui, Wang, Fang, Wang, Guixiang, Gong, Xuedong

Journal:

Molecular Simulation

Year:

2013

Language:

english

File:

PDF, 216 KB

english, 2013

71

Recombination in SnO 2 -Based Quantum Dots Sensitized Solar Cells: The Role of Surface States

Huang, Qingli, Li, Fan, Gong, Yun, Luo, Jianheng, Yang, Shize, Luo, Yanhong, Li, Dongmei, Bai, Xuedong, Meng, Qingbo

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 1.39 MB

english, 2013

72

DFT studies on 7-nitrotetrazolo [1,5]furazano[4,5-b]pyridine 1-oxide: crystal structure, detonation properties, sensitivity and effect of hydrostatic compression

Hui Liu, Fang Wang, Xuedong Gong

Journal:

Structural Chemistry

Year:

2014

Language:

english

File:

PDF, 1.18 MB

english, 2014

73

Comparative theoretical studies of high pressure effect on polymorph I of 2,2′,4,4′,6,6′-hexanitroazobenzene crystal

Yan Liu, Hongchen Du, Guixiang Wang, Xuedong Gong, Lianjun Wang

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 1.13 MB

english, 2012

74

A study of the solvent effect on the morphology of RDX crystal by molecular modeling method

Chen, Gang, Xia, Mingzhu, Lei, Wu, Wang, Fengyun, Gong, Xuedong

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 781 KB

english, 2013

75

A theoretical study on 1,5-diazido-3-nitrazapentane (DANP) and 1,7-diazido-2,4,6-trinitrazaheptane (DATNH): molecular and crystal structures, thermodynamic and detonation properties, and pyrolysis mechanism

Yang, Junqing, Wang, Fang, Zhang, Jianying, Wang, Guixiang, Gong, Xuedong

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 464 KB

english, 2013

76

A theoretical prediction of the molecular and electronic structures, thermodynamic properties, and stability of 1,3-diazido-2-methyl-2-nitropropane (DAMNP)

Yang, Junqing, Yan, Hua, Zhang, Xueli, Wang, Guixiang, Gong, Xuedong

Journal:

Structural Chemistry

Year:

2014

Language:

english

File:

PDF, 627 KB

english, 2014

77

Screening Nitrogen-Rich Bases and Oxygen-Rich Acids by Theoretical Calculations for Forming Highly Stable Salts

Zhang, Xueli, Gong, Xuedong

Journal:

Year:

2014

Language:

english

File:

PDF, 1.02 MB

english, 2014

78

Computational investigations into the substituent effects of –N3, –NF2, –NO2, and –NH2on the structure, sensitivity and detonation properties of N, N′-azobis(1, 2, 4-triazole)

Yang, Junqing, Yan, Hua, Wang, Guixiang, Zhang, Xueli, Wang, Tianyi, Gong, Xuedong

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 1.05 MB

english, 2014

79

Utilization of silane functionalized carbon nanotubes-silica hybrids as novel reinforcing fillers for solution styrene butadiene rubber

Wang, Jingyi, Jia, Hongbing, Ding, Lifeng, Zhu, Lijuan, Dai, Xiu, Fei, Xiang, Li, Feng, Gong, Xuedong

Journal:

Polymer Composites

Year:

2013

Language:

english

File:

PDF, 3.19 MB

english, 2013

80

Theoretical studies on a new high energy density compound 6-amino-7-nitropyrazino[2,3-e][1,2,3,4]tetrazine 1,3,5-trioxide (ANPTTO)

Wang, Tianyi, Zheng, Chunmei, Yang, Junqing, Zhang, Xueli, Gong, Xuedong, Xia, Mingzhu

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 926 KB

english, 2014

81

A computational study of proton transfer and solvent effect on nitroamino[1,3,5]triazine-based ammonium energetic salts

Wang, Fang, Zhang, Qian, Gong, Xuedong, Li, Haimin, Zhao, Ziyan

Journal:

Structural Chemistry

Year:

2014

Language:

english

File:

PDF, 1.02 MB

english, 2014

82

Bacterial cellulose whisker as a reinforcing filler for carboxylated acrylonitrile-butadiene rubber

Wang, Jingyi, Jia, Hongbing, Zhang, Jiajia, Ding, Lingfeng, Huang, Yang, Sun, Dongping, Gong, Xuedong

Journal:

Journal of Materials Science

Year:

2014

Language:

english

File:

PDF, 2.68 MB

english, 2014

83

First-Principle Studies on the Pressure-Induced Structural Changes in Energetic Ionic Salt 3-Azido-1,2,4-triazolium Nitrate Crystal

Liu, Yan, Zhang, Li, Wang, Guixiang, Wang, Lianjun, Gong, Xuedong

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 2.61 MB

english, 2012

84

Three-dimensional WO3 nanostructures on carbon paper: photoelectrochemical property and visible light driven photocatalysis

Zhang, Xianghui, Lu, Xihong, Shen, Yongqi, Han, Jingbin, Yuan, Longyan, Gong, Li, Xu, Zhi, Bai, Xuedong, Wei, Min, Tong, Yexiang, Gao, Yihua, Chen, Jian, Zhou, Jun, Wang, Zhong Lin

Journal:

Chemical Communications

Year:

2011

Language:

english

File:

PDF, 1.75 MB

english, 2011

85

Epitaxial Growth of ZnO Nanowires on ZnS Nanobelts by Metal Organic Chemical Vapor Deposition

Wang, Zhiqiang, Liu, Xuedong, Gong, Jiangfeng, Huang, Hongbo, Gu, Shulin, Yang, Shaoguang

Journal:

Crystal Growth & Design

Year:

2008

Language:

english

File:

PDF, 799 KB

english, 2008

86

Pressure waveform-guided epidural catheter placement in comparison to the loss-of-resistance conventional method

Gong, Yuhua, Shi, Haixia, Wu, Jie, Labu, Danbaila, Sun, Junzhi, Zhong, Haiyan, Li, Libiao, Xin, Xuedong, Wang, Ling, Wu, Lifang, Ma, Daqing

Journal:

Journal of Clinical Anesthesia

Year:

2014

Language:

english

File:

PDF, 416 KB

english, 2014

87

Theoretical study of solvent effects on RDX crystal quality and sensitivity using an implicit solvation model

Chen, Gang, Shi, Wenyan, Xia, Mingzhu, Lei, Wu, Wang, Fengyun, Gong, Xuedong

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 570 KB

english, 2014

88

A theoretical study of 3,5-diazido-1,2,4-triazole: the role of the hydrogen bonding interaction in stabilizing the molecular system

Yang, Junqing, Gong, Xuedong, Wang, Guixiang

Journal:

Canadian Journal of Chemistry

Year:

2014

Language:

english

File:

PDF, 598 KB

english, 2014

89

Molecular dynamics investigation of the effect of solvent adsorption on crystal habits of hexogen

Chen, Gang, Xia, Mingzhu, Lei, Wu, Wang, Fengyun, Gong, Xuedong

Journal:

Canadian Journal of Chemistry

Year:

2014

Language:

english

File:

PDF, 1.59 MB

english, 2014

90

First-Principle Study on High-Pressure Behavior of Crystalline Polyazido-1,3,5-triazine

Wang, Fang, Du, Hongchen, Zhang, Jianying, Gong, Xuedong

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 4.42 MB

english, 2012

91

A DFT-D study on the stability and intramolecular interactions of the salts of 1,2,3- and 1,2,4-triazoles

Zhang, Xueli, Gong, Xuedong

Journal:

Canadian Journal of Chemistry

Year:

2014

Language:

english

File:

PDF, 1.28 MB

english, 2014

92

Effect of Hydrostatic Compression on Structure and Properties of 2-Diazo-4,6- Dinitrophenol Crystal: Density Functional Theory Studies

Liu, Yan, Gong, Xuedong, Wang, Lianjun, Wang, Guixiang

Journal:

The Journal of Physical Chemistry C

Year:

2011

Language:

english

File:

PDF, 3.84 MB

english, 2011

93

Exploring highly energetic aliphatic azido nitramines for plasticizers

Yang, Junqing, Zhang, Xueli, Gao, Pin, Gong, Xuedong, Wang, Guixiang

Journal:

Year:

2014

Language:

english

File:

PDF, 859 KB

english, 2014

94

Molecular dynamics and dissipative particle dynamics simulations of the miscibility and mechanical properties of GAP/DIANP blending systems

Yang, Junqing, Zhang, Xueli, Gao, Pin, Gong, Xuedong, Wang, Guixiang

Journal:

Year:

2014

Language:

english

File:

PDF, 1.15 MB

english, 2014

95

Quantum Chemical Studies on Silacyclohexane-based Liquid Crystal Compounds – 4-(2-(4-isopropyl-4-silacyclohexyl)ethyl) Biphenyl Series

Yi, Xinghuan, Yi, Xuefeng, Gong, Xuedong, Xiao, Heming

Journal:

Molecular Crystals and Liquid Crystals Science and Technology Section A Molecular Crystals and Liquid Crystals

Year:

1998

Language:

english

File:

PDF, 389 KB

english, 1998

96

Theoretical studies on the stability, detonation performance and possibility of synthesis of the nitro derivatives of epoxyethane

Xueli Zhang,Xuedong Gong

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 983 KB

english, 2014

97

Unusual role of epilayer–substrate interactions in determining orientational relations in van der Waals epitaxy

Liu, Lei, Siegel, David A., Chen, Wei, Liu, Peizhi, Guo, Junjie, Duscher, Gerd, Zhao, Chong, Wang, Hao, Wang, Wenlong, Bai, Xuedong, McCarty, Kevin F., Zhang, Zhenyu, Gu, Gong

Journal:

Proceedings of the National Academy of Sciences

Year:

2014

Language:

english

File:

PDF, 1.36 MB

english, 2014

98

A theoretical study on the stability and detonation performance of 2,2,3,3-tetranitroaziridine (TNAD)

Zhang, Xueli, Yang, Junqing, Wang, Tianyi, Gong, Xuedong, Wang, Guixiang

Journal:

Journal of Physical Organic Chemistry

Year:

2014

Language:

english

File:

PDF, 2.51 MB

english, 2014

99

Influence of electrode configuration on dielectric properties of ferroelectric films with interdigital and parallel plate electrodes

Liu, Hong, Zhu, Jianguo, Xiao, Dingquan, Gong, Xiaogang, Liang, Jin-e, Li, Xuedong, Zhu, Xiaohong

Journal:

Applied Physics Letters

Year:

2007

Language:

english

File:

PDF, 461 KB

english, 2007

100

Theoretical studies on vicinal-tetrazine compounds: furoxano-1,2,3,4-tetrazine-1,3,5-trioxide (FTTO-α) and furoxano-1,2,3,4-tetrazine-1,3,7-trioxide (FTTO-β)

Wang, Tianyi, Zhang, Tao, Xu, Liwen, Wu, Xionghui, Gong, Xuedong, Xia, Mingzhu

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 1.11 MB

english, 2014