eReaxFF: A Pseudoclassical Treatment of Explicit Electrons within Reactive Force Field Simulations.
作者： Md Mahbubul Islam , Grigory Kolesov , Toon Verstraelen , Efthimios Kaxiras , Adri C. T. van Duin
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摘要: … In this study, we perform the force field training, and as a proof of concept we consider two model hydrocarbon radicals and study electron transfer (ET) dynamics to compare our …
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