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Multiply accelerated ReaxFF molecular dynamics: coupling parallel replica dynamics with collective variable hyper dynamics

Ganeshan, K; Hossain, MJ; van Duin, ACT

van Duin, ACT (reprint author), Penn State Univ, Dept Mech Engn, University Pk, PA 16802 USA.

MOLECULAR SIMULATION, 2019; 45 (14-15): 1265

Abstract

To tackle the time scales required to study complex chemical reactions, methods performing accelerated molecular dynamics are necessary even with the ......

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