First-principles study of the four polymorphs of crystalline octahydro-1, 3, 5, 7-tetranitro-1, 3, 5, 7-tetrazocine W Zhu, J Xiao, G Ji, F Zhao, H Xiao The Journal of Physical Chemistry B 111 (44), 12715-12722, 2007 | 131 | 2007 |

Simulation investigations in the binding energy and mechanical properties of HMX-based polymer-bonded explosives J Xiao, G Fang, G Ji, H Xiao Chinese Science Bulletin 50, 21-26, 2005 | 91 | 2005 |

Initial decomposition of the condensed-phase β-HMX under shock waves: molecular dynamics simulations NN Ge, YK Wei, GF Ji, XR Chen, F Zhao, DQ Wei The Journal of Physical Chemistry B 116 (46), 13696-13704, 2012 | 85 | 2012 |

Study on structure, sensitivity and mechanical properties of HMX and HMX-based PBXs with molecular dynamics simulation JJ Xiao, WR Wang, J Chen, GF Ji, W Zhu, HM Xiao Computational and Theoretical Chemistry 999, 21-27, 2012 | 74 | 2012 |

First-principles study of high-pressure behavior of solid β-HMX HL Cui, GF Ji, XR Chen, WH Zhu, F Zhao, Y Wen, DQ Wei The Journal of Physical Chemistry A 114 (2), 1082-1092, 2010 | 60 | 2010 |

Vibrational properties of molecule and crystal of TATB: A comparative density functional study H Liu, J Zhao, G Ji, D Wei, Z Gong Physics Letters A 358 (1), 63-69, 2006 | 60 | 2006 |

Electronic structure, optical properties, and phonon transport in Janus monolayer PtSSe via first-principles study WL Tao, Y Mu, CE Hu, Y Cheng, GF Ji Philosophical Magazine 99 (8), 1025-1040, 2019 | 59 | 2019 |

First-principles investigations on structural, elastic and electronic properties of SnO2 under pressure CM Liu, XR Chen, GF Ji Computational Materials Science 50 (4), 1571-1577, 2011 | 58 | 2011 |

Ab initio calculations of elastic constants and thermodynamic properties of Li2O for high temperatures and pressures XF Li, XR Chen, CM Meng, GF Ji Solid state communications 139 (5), 197-200, 2006 | 58 | 2006 |

Phase transition and phonon spectrum of zinc-blende structure znx (x= s, se, te) T Jia-Jin, J Guang-Fu, C Xiang-Rong, G Qing-Quan Communications in Theoretical Physics 53 (6), 1160, 2010 | 55 | 2010 |

Dynamic responses and initial decomposition under shock loading: a DFTB calculation combined with MSST method for β-HMX with molecular vacancy ZH He, J Chen, GF Ji, LM Liu, WJ Zhu, Q Wu The Journal of Physical Chemistry B 119 (33), 10673-10681, 2015 | 52 | 2015 |

High-pressure behavior of TATB crystal by density functional theory H Liu, J Zhao, J Du, Z Gong, G Ji, D Wei Physics Letters A 367 (4-5), 383-388, 2007 | 50 | 2007 |

Molecular dynamics simulation of self-diffusion coefficients for liquid metals YY Ju, QM Zhang, ZZ Gong, GF Ji Chinese Physics B 22 (8), 083101, 2013 | 49 | 2013 |

A study of the phase transitions, electronic structures and optical properties of Mg2Si under high pressure F Yu, JX Sun, W Yang, RG Tian, GF Ji Solid state communications 150 (13-14), 620-624, 2010 | 49 | 2010 |

First-principle calculations for elastic and thermodynamic properties of diamond F Zhi-Jian, J Guang-Fu, C Xiang-Rong, G Qing-Quan Communications in Theoretical Physics 51 (6), 1129, 2009 | 49 | 2009 |

The theoretical study on structure and property of diamino-dinitroethylene A Ji, H Xiao, H Dong, X Gong, J Li, Z Wang Acta Chimica Sinica 59 (1), 39, 2001 | 49 | 2001 |

First-principles study of structural, elastic, electronic and thermodynamic properties of topological insulator Bi2Se3 under pressure X Gao, M Zhou, Y Cheng, G Ji Philosophical Magazine 96 (2), 208-222, 2016 | 48 | 2016 |

Anisotropic responses and initial decomposition of condensed-phase β-HMX under shock loadings via molecular dynamics simulations in conjunction with multiscale shock technique NN Ge, YK Wei, ZF Song, XR Chen, GF Ji, F Zhao, DQ Wei The Journal of Physical Chemistry B 118 (29), 8691-8699, 2014 | 48 | 2014 |

First-principles calculations of elastic and electronic properties of NbB2 under pressure XF Li, GF Ji, F Zhao, XR Chen, D Alfe Journal of Physics: Condensed Matter 21 (2), 025505, 2008 | 48 | 2008 |

Elastic constants and bulk modulus of semiconductors: Performance of plane-wave pseudopotential and local-density-approximation density functional theory J Tan, Y Li, G Ji Computational materials science 58, 243-247, 2012 | 47 | 2012 |