MOLECULAR MODELING: TOWARD A REALISTIC APPROACH TO MODEL ENERGETIC MATERIALS

2013 ◽  
Vol 12 (4) ◽  
pp. 319-333
Author(s):  
David Brochu ◽  
Mounir Jaidann ◽  
Hakima Abou-Rachid ◽  
Jamie Neidert ◽  
Josee Brisson
Keyword(s):  
Molecular Modeling ◽  
Energetic Materials ◽  
Realistic Approach

scholarly journals 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

2016 ◽  
Vol 4 (4) ◽  
pp. 1264-1276 ◽  
Author(s):  
Saber Naserifar ◽  
Sergey Zybin ◽  
Cai-Chao Ye ◽  
William A. Goddard III
Keyword(s):  
Molecular Modeling ◽  
Energetic Materials ◽  
Structures And Properties

Structures and properties of new green energetic materials: I. MTO (P21): ρ=1.92 g cm-3, ΔHrxn = 1036 kcal kg-1 II. MTO3N (P21/c): ρ=2.1 g cm-3, ΔHrxn =1412 kcal kg-1.

Molecular Modeling in Crystal Engineering for Processing of Energetic Materials

2003 ◽  
Vol 28 (6) ◽  
pp. 287-295 ◽  
Author(s):  
Stéphane Bénazet ◽  
Guy Jacob ◽  
Gérard Pèpe
Keyword(s):  
Molecular Modeling ◽  
Crystal Engineering ◽  
Energetic Materials

NMR and molecular modeling: application to wine ageing

1998 ◽  
Vol 95 (2) ◽  
pp. 357-365 ◽  
Author(s):  
C. Saucier ◽  
I. Pianet ◽  
M. Laguerre ◽  
Y. Glories
Keyword(s):  
Molecular Modeling ◽  
Wine Ageing

Kemit : an interactive molecular modeling program based on the PHIGS+ standard

1991 ◽  
Vol 88 ◽  
pp. 2497-2503 ◽  
Author(s):  
DJ Vanderveken ◽  
G Baudoux ◽  
F Durant ◽  
DP Vercauteren
Keyword(s):  
Molecular Modeling
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