Reactive Molecular Dynamics Simulation of Fullerene Combustion Synthesis: ReaxFF vs DFTB Potentials
Qian, Hu-Jun, van Duin, Adri C. T., Morokuma, Keiji, Irle, StephanVolume:
7
Language:
english
Journal:
Journal of Chemical Theory and Computation
DOI:
10.1021/ct200197v
Date:
July, 2011
File:
PDF, 4.14 MB
english, 2011