Guixiang Wang

Summary

Country: China

Publications

  1. ncbi request reprint Theoretical prediction of properties of aliphatic polynitrates
    Gui xiang Wang
    Computation Institute for Molecules and Materials, Department of Chemistry, Nanjing University of Science and Technology, Nanjing, People s Republic of China
    J Phys Chem A 115:795-804. 2011
  2. doi request reprint A theoretical study on the vibrational spectra and thermodynamic properties for the nitro derivatives of phenols
    Gui xiang Wang
    Computation Institute for Molecules and Materials, Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China
    Spectrochim Acta A Mol Biomol Spectrosc 74:569-74. 2009
  3. doi request reprint A theoretical investigation on the structures, densities, detonation properties and pyrolysis mechanism of the nitro derivatives of toluenes
    Guixiang Wang
    Computation Institute for Molecules and Materials, Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China
    J Hazard Mater 177:703-10. 2010
  4. doi request reprint Looking for high energy density compounds applicable for propellant among the derivatives of DPO with -N3, -ONO2, and -NNO2 groups
    Gui xiang Wang
    Computation Institute for Molecules and Materials, Department of Chemistry, Nanjing University of Science and Technology, Nanjing, China
    J Comput Chem 32:943-52. 2011
  5. doi request reprint Theoretical studies on 2-diazo-4,6-dinitrophenol derivatives aimed at finding superior propellants
    Yan Liu
    School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, Jiangsu, PR China
    J Mol Model 18:1561-72. 2012
  6. doi request reprint 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
    Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China
    J Mol Model 18:1325-31. 2012
  7. doi request reprint Theoretical studies on the heats of formation, detonation properties, and pyrolysis mechanisms of energetic cyclic nitramines
    Fang Wang
    Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, People s Republic of China
    J Phys Chem A 115:13858-64. 2011
  8. doi request reprint 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
    Junqing Yang
    Department of Chemistry, Nanjing University of Science and Technology, Nanjing, 210094, China
    J Mol Model 19:5367-76. 2013
  9. ncbi request reprint Substituent effects on the properties related to detonation performance and sensitivity for 2,2',4,4',6,6'-hexanitroazobenzene derivatives
    Yan Liu
    School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, Jiangsu, People s Republic of China
    J Phys Chem A 115:1754-62. 2011
  10. doi request reprint Computational investigations into the substituent effects of -N₃, -NF₂, -NO₂, and -NH₂ on the structure, sensitivity and detonation properties of N, N'-azobis(1,2,4-triazole)
    Junqing Yang
    Department of Chemistry, Nanjing University of Science and Technology, Nanjing, 210094, China
    J Mol Model 20:2148. 2014

Collaborators

  • Yan Liu
  • Fang Wang
  • Junqing Yang
  • Xuedong Gong
  • Hui Liu
  • Limei Qiu
  • Tianyi Wang
  • Hua Yan
  • Xueli Zhang
  • Jianying Zhang
  • Hongchen Du
  • Heming Xiao
  • Jian Zheng

Detail Information

Publications12

  1. ncbi request reprint Theoretical prediction of properties of aliphatic polynitrates
    Gui xiang Wang
    Computation Institute for Molecules and Materials, Department of Chemistry, Nanjing University of Science and Technology, Nanjing, People s Republic of China
    J Phys Chem A 115:795-804. 2011
    ..Moreover, in combination with the energetic properties, xylitol pentanitrate, mannitol hexanitrate, volemitol heptanitrate, and 1,2,3,4,5,6,7,8-octanitrate n-octane are potential candidates for high energy density compounds...
  2. doi request reprint A theoretical study on the vibrational spectra and thermodynamic properties for the nitro derivatives of phenols
    Gui xiang Wang
    Computation Institute for Molecules and Materials, Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China
    Spectrochim Acta A Mol Biomol Spectrosc 74:569-74. 2009
    ..96 and the principle of statistic thermodynamics, the thermodynamic properties are evaluated, which are linearly related with the number of nitro and hydroxy groups as well as the temperature, obviously showing good group additivity...
  3. doi request reprint A theoretical investigation on the structures, densities, detonation properties and pyrolysis mechanism of the nitro derivatives of toluenes
    Guixiang Wang
    Computation Institute for Molecules and Materials, Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China
    J Hazard Mater 177:703-10. 2010
    ..In addition, we have discussed the effect of the nitro and methyl groups on the static electronic structural parameters and the kinetic parameter...
  4. doi request reprint Looking for high energy density compounds applicable for propellant among the derivatives of DPO with -N3, -ONO2, and -NNO2 groups
    Gui xiang Wang
    Computation Institute for Molecules and Materials, Department of Chemistry, Nanjing University of Science and Technology, Nanjing, China
    J Comput Chem 32:943-52. 2011
    ..The effect of the azido, nitrate, and nitramine groups on the structure and the properties is discussed...
  5. doi request reprint Theoretical studies on 2-diazo-4,6-dinitrophenol derivatives aimed at finding superior propellants
    Yan Liu
    School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, Jiangsu, PR China
    J Mol Model 18:1561-72. 2012
    ..Some derivatives exhibit perfect detonation properties. The calculated relative specific impulses (I (r,sp)) of all compounds except for -NH(2) derivatives were higher than that of DDNP, and also meet the requirements of propellants...
  6. doi request reprint 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
    Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China
    J Mol Model 18:1325-31. 2012
    ..The stability of the title compounds is slightly lower than that of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12- hexaazaisowurtzitane (CL-20). The results of this study may provide basic information for the molecular design of new HEDMs...
  7. doi request reprint Theoretical studies on the heats of formation, detonation properties, and pyrolysis mechanisms of energetic cyclic nitramines
    Fang Wang
    Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, People s Republic of China
    J Phys Chem A 115:13858-64. 2011
    ..The results of this study may provide basic information for the further study of this kind of compounds and molecular design of novel HEDMs...
  8. doi request reprint 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
    Junqing Yang
    Department of Chemistry, Nanjing University of Science and Technology, Nanjing, 210094, China
    J Mol Model 19:5367-76. 2013
    ..DANP has higher stability than DATNH, while DATNH has better detonation performance than DANP. In addition, DANP has a lower while DATNH has a higher specific impulse than RDX, which shows their prospects as propellant components...
  9. ncbi request reprint Substituent effects on the properties related to detonation performance and sensitivity for 2,2',4,4',6,6'-hexanitroazobenzene derivatives
    Yan Liu
    School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, Jiangsu, People s Republic of China
    J Phys Chem A 115:1754-62. 2011
    ..Taking both detonation properties and sensitivities into consideration, some -NF(2) and -NO(2) derivatives may be potential candidates for HEDCs...
  10. doi request reprint Computational investigations into the substituent effects of -N₃, -NF₂, -NO₂, and -NH₂ on the structure, sensitivity and detonation properties of N, N'-azobis(1,2,4-triazole)
    Junqing Yang
    Department of Chemistry, Nanjing University of Science and Technology, Nanjing, 210094, China
    J Mol Model 20:2148. 2014
    ..Taking both detonation performance and sensitivity into consideration, introducing -NH₂ and -N₃ into N, N'-azobis(1, 2, 4-triazole) may be a good choice for designing high-energy density materials...
  11. ncbi request reprint Looking for high energy density compounds among 1,3-bishomopentaprismane derivatives with CN, NC, and ONO(2) groups
    Limei Qiu
    Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, People s Republic of China
    J Phys Chem A 113:2607-14. 2009
    ..These results would provide basic information for the further studies of the title compounds...
  12. doi request reprint Packing structures and periodic band calculations on DPO (2,5-dipicryl-1,3,4-oxadiazole)
    Gui xiang Wang
    Department of Chemistry, Computation Institute for Molecules and Materials, Nanjing University of Science and Technology, Nanjing 210094, China
    J Hazard Mater 169:813-8. 2009
    ..Band gap (DeltaE(g)) equals 1.33 eV, which shows DPO with higher sensitivity. Periodic calculation results are consistent well with that drawn from bond dissociation energy calculations on gas molecule...