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Frontiers of Chemical Science and Engineering >> 2016, Volume 10, Issue 1 doi: 10.1007/s11705-015-1545-z
Development, applications and challenges of ReaxFF reactive force field in molecular simulations
1. School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China. 2. ENN Group, State Key Laboratory of Low Carbon Energy of Coal, Langfang 065001, China. 3. Mechanical and Aerospace Engineering, Carleton University, 1125 Colonel By Drive, Ottawa, Ontario K1S5B6, Canada
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Keywords
ReaxFF ; reaction mechanism ; nanomaterials ; interfacial interaction ; catalyst ; fuel cell
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