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- 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. Cai-Chao Ye, Qi An, Tao Cheng, Sergey Zybin, Saber Naserifar, Xue-Hai Ju, William A. Goddard III
, J. Mater. Chem. A
, 2015
, 3
, 12044
- Prediction of structures and properties 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) green energetic materials from DFT and ReaxFF molecular modeling. Saber Naserifar, Sergey Zybin, Cai-Chao Ye, William A. Goddard III
, J. Mater. Chem. A
, 2016
, 4
, 1264
- Predicted detonation properties at the Chapman–Jouguet state for proposed energetic materials (MTO and MTO3N) from combined ReaxFF and quantum mechanics reactive dynamics. Tingting Zhou, Sergey V. Zybin, William A. Goddard, Tao Cheng, Saber Naserifar, Andres Jaramillo-Botero, Fenglei Huang
, Phys. Chem. Chem. Phys.
, 2018
, 20
, 3953
- The nitration pattern of energetic 3,6-diamino-1,2,4,5-tetrazine derivatives containing azole functional groups. A. Aizikovich, A. Shlomovich, A. Cohen, M. Gozin
, Dalton Trans.
, 2015
, 44
, 13939
- Stabilization of an intramolecular hydrogen-bond block in an s-triazine insensitive high-energy material. Jie Li, Shucun Wang, Longyu Liao, Qing Ma, Zhenqi Zhang, Guijuan Fan
, New J. Chem.
, 2019
, 43
, 10675
- Chapter 2. Theoretical organic chemistry. J. Gao
, Annu. Rep. Prog. Chem., Sect. B: Org. Chem.
, 1997
, 93
, 3
- Chapter 2. Theoretical organic chemistry. Jiali Gao
, Annu. Rep. Prog. Chem., Sect. B: Org. Chem.
, 1996
, 93
, 3