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ReaxFF reactive force field development and application for molecular dynamics simulations of heptafluoroisobutyronitrile thermal decomposition

Molecular KineticsEngineeringHeptafluoroisobutyronitrile Thermal DecompositionPhysicsNatural SciencesMaterial SimulationNumerical SimulationMolecular Dynamics SimulationsPhysical ChemistryComputational ChemistryThermodynamicsQuantum ChemistryChemistryMolecular MechanicMolecular Dynamics