Structure and dynamics of the Li<sup>+</sup> hydrates: A comparative study of conventional QM/MM and ONIOM-XS MD simulations

Structure and dynamics of the Li<sup>+</sup> hydrates: A comparative study of conventional QM/MM and ONIOM-XS MD simulations

© 2015 Elsevier B.V. All rights reserved. The hydration structure and dynamics of Li<sup>+</sup> in liquid water have been investigated by means of two combined quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) techniques, namely a conventional QM/MM MD and a more sop...

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Bibliographic Details
Main Authors: Pattrawan Sripa, Anan Tongraar, Teerakiat Kerdcharoen
Other Authors: Suranaree University of Technology
Format: Article
Published: 2018
Subjects:
Chemistry
Materials Science
Online Access:https://repository.li.mahidol.ac.th/handle/123456789/35741
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Institution: Mahidol University

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https://repository.li.mahidol.ac.th/handle/123456789/35741

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