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Modeling Reactions on the Solid-Liquid Interface With Next Generation Extended Lagrangian Quantum-Based Molecular Dynamics
We present a series of simulations of the oxygen reduction reaction (ORR) using a novel framework for atomistic simulations of surface catalysis under electrochemical bias. The framework makes use of quantum-mechanical extended Lagrangian Born-Oppenheimer molecular dynamics (XL-BOMD) simulations, wh
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