Entropy of Two-Molecule Correlated Translational-Rotational Motions Using the kth Nearest Neighbor Method.
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DOI: 10.1021/acs.jctc.1c00016
Abstract: The entropy associated with rotations, translations, and their coupled motions provides an important contribution to the free energy of many physicochemical processes such as association and solvation. The kth nearest neighbor method, which offers a… read more here.
Keywords: nearest neighbor; translational rotational; correlated translational; kth nearest ... See more keywords