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Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00771
Abstract: Protons display a high chemical activity and strongly affect the charge storage capability in confined interlayer spaces of two-dimensional (2D) materials. As such, an accurate representation of proton dynamics under confinement is important for understanding…
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Keywords:
ti3c2 mxenes;
nuclear quantum;
transport;
confinement ti3c2 ... See more keywords