ReaxFF potentials for materials related to energy storage, conversion and production. Organic crystals, energetic liquids and solids, and transition metal oxides

Materials
HN3 (Hydrogen azide), Erythritol tetranitrate (ETN) , 2,4,6-trinitrotoluene (TNT)

Bibliography
1. Decomposition of condensed phase energetic materials: interplay between uni-and bimolecular mechanisms
D Furman, R Kosloff, F Dubnikova, SV Zybin, WA Goddard III, N Rom, ...
Journal of the American Chemical Society 136 (11), 4192-4200

2. First-principles-based reaction kinetics for decomposition of hot, dense liquid TNT from ReaxFF multiscale reactive dynamics simulations
N Rom, B Hirshberg, Y Zeiri, D Furman, SV Zybin, WA Goddard III, ...
The Journal of Physical Chemistry C 117 (41), 21043-21054

3. Reactive Force Field for Liquid Hydrazoic Acid with Applications to Detonation Chemistry
D Furman, F Dubnikova, ACT van Duin, Y Zeiri, R Kosloff
The Journal of Physical Chemistry C 120 (9), 4744-4752

4. Mechanism of Intact Adsorbed Molecules Ejection Using High Intensity Laser Pulses
D Furman, R Kosloff, Y Zeiri
The Journal of Physical Chemistry C 120 (20), 11306-11312

5. Enhanced sensitivity of explosives in the Condensed Phase: 2, 4, 6-trinitrotoluene as a model
Y Zeiri, D Furman, F Dubnikova, N Rom, B Hirshberg, S Zybin, ...
APS Shock Compression of Condensed Matter Meeting Abstracts 1, 7005