Ab-initio molecular dynamics study on chemical decomposition reaction of α-HMX
Shiquan Feng, Feng Guo, Chaosheng Yuan, Xuerui Cheng, Li Zuo, Lei Su
Topics & Concepts
Thermal decompositionMolecular dynamicsDecompositionChemistryAb initioComputational chemistryReaction mechanismWork (physics)MoleculeAb initio quantum chemistry methodsPhysical chemistryChemical physicsThermodynamicsOrganic chemistryPhysicsCatalysisEnergetic Materials and CombustionThermal and Kinetic AnalysisNonlinear Optical Materials Research