Alkane/Water Partition Coefficient Calculation Based on the Modified AM1 Method and Internal Hydrogen Bonding Sampling Using COSMO-RS

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Authors: Panagiotis C. Petris, Paul Becherer, Johannes G. E. M. Fraaije

Journal title: Journal of Chemical Information and Modeling

Journal publisher: American Chemical Society

Published year: 2021

DOI identifier: 10.1021/acs.jcim.0c01478

ISSN: 1549-9596