Initial decomposition reaction of di-tetrazine-tetroxide (DTTO) from quantum molecular dynamics: implications for a promising energetic material
作者： Cai-Chao Ye , Qi An , William A. Goddard III , Tao Cheng , Wei-Guang Liu
DOI: 10.1039/C4TA05676K
关键词: Chemical decomposition 、 Detonation 、 Chemistry 、 Computational chemistry 、 Density functional theory 、 Tetrazine 、 Energetic material 、 Dimer 、 Intermolecular force 、 Physical chemistry 、 Detonation velocity
摘要: … The condensed phase DFT calculations were performed using VASP package. For structure optimization we found that a kinetic energy cut-off of 500 eV for the plane wave expansions …
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