Ab initio molecular dynamics calculations of ion hydration free energies

We apply ab initio molecular dynamics (AIMD) methods in conjunction with the thermodynamic integration or “λ-path” technique to compute the intrinsic hydration free energies of Li(+), Cl(−), and Ag(+) ions. Using the Perdew–Burke–Ernzerhof functional, adapting methods developed for classical force f...

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Bibliographic Details
Main Authors: Leung, Kevin, Rempe, Susan B., von Lilienfeld, O. Anatole
Format: Artigo
Language:Inglês
Published: American Institute of Physics 2009
Subjects:
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC2736677/
https://ncbi.nlm.nih.gov/pubmed/19485457
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.3137054
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