eReaxFF: A Pseudo-Classical Treatment of Explicit Electrons...

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Journal of Chemical Theory and Computation 2016 / 07

eReaxFF: A Pseudo-Classical Treatment of Explicit Electrons within Reactive Force Field Simulations

Islam, Md Mahbubul, Kolesov, Grigory, Verstraelen, Toon, Kaxiras, Efthimios, van Duin, Adri C.T.
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Language:
english
Journal:
Journal of Chemical Theory and Computation
DOI:
10.1021/acs.jctc.6b00432
Date:
July, 2016
File:
PDF, 4.03 MB
english, 2016
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