Structure of Hydrated Kaolinite Edge Surfaces: DFT Results and Further Development of the ClayFF Classical Force Field with Metal–O–H Angle Bending Terms

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Authors: Maxime Pouvreau, Jeffery A. Greathouse, Randall T. Cygan, Andrey G. Kalinichev

Journal title: The Journal of Physical Chemistry C

Journal number: 123/18

Journal publisher: American Chemical Society

Published year: 2019

Published pages: 11628-11638

DOI identifier: 10.1021/acs.jpcc.9b00514

ISSN: 1932-7447