Improving the Accuracy of Atomistic Simulations of the Electrochemical Interface.
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DOI: 10.1021/acs.chemrev.1c00800
Abstract: Atomistic simulation of the electrochemical double layer is an ambitious undertaking, requiring quantum mechanical description of electrons, phase space sampling of liquid electrolytes, and equilibration of electrolytes over nanosecond time scales. All models of electrochemistry… read more here.
Keywords: accuracy atomistic; electrochemistry; interface; improving accuracy ... See more keywords