Effect of density on the thermal decomposition mechanism of ε-CL-20: a ReaxFF reactive molecular dynamics simulation study

Thermal Decomposition Mechanism of CL-20 at Different Temperatures by ReaxFF Reactive Molecular Dynamics Simulations

(2018) Fuping Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Early Decay Mechanism of Shocked ε-CL-20: A Molecular Dynamics Simulation Study

(2016) Xianggui Xue et al.   Journal of Physical Chemistry C

Decomposition of a 1,3,5-Triamino-2,4,6-trinitrobenzene Crystal at Decomposition Temperature Coupled with Different Pressures: An ab Initio Molecular Dynamics Study

(2015) Qiong Wu et al.   Journal of Physical Chemistry C

The co-crystal of TNT/CL-20 leads to decreased sensitivity toward thermal decomposition from first principles based reactive molecular dynamics

(2015) Dezhou Guo et al.   Journal of Materials Chemistry A

First-Principles-Based Reaction Kinetics for Decomposition of Hot, Dense Liquid TNT from ReaxFF Multiscale Reactive Dynamics Simulations

(2013) Naomi Rom et al.   Journal of Physical Chemistry C

Density-Dependent Liquid Nitromethane Decomposition: Molecular Dynamics Simulations Based on ReaxFF

(2011) Naomi Rom et al.   JOURNAL OF PHYSICAL CHEMISTRY A

ReaxFF-lg: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic Materials

(2011) Lianchi Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations

(2009) Luzheng Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum-Chemical Studies on Hexaazaisowurtzitanes

(2009) V. D. Ghule et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab Initio Molecular Dynamics Study on the Initial Chemical Events in Nitramines: Thermal Decomposition of CL-20

(2008) Olexandr Isayev et al.   JOURNAL OF PHYSICAL CHEMISTRY B