Structure and Dynamics of Zr<sup>4+</sup> in Aqueous Solution: An Ab Initio QM/MM Molecular Dynamics Study

A QM/MM molecular dynamics (MD) simulation has been carried out using three-body corrected pair potential to investigate the structural and dynamical properties of Zr4+ in dilute aqueous solution. Structural data in the form of radial distribution function, coordination number distribution, and angu...

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Bibliographic Details
Main Authors: Suwardi Suwardi, Harno Dwi Pranowo, Ria Armunanto
Format: Article
Language:English
Published: Universitas Gadjah Mada 2015-07-01
Series:Indonesian Journal of Chemistry
Subjects:
Online Access:https://jurnal.ugm.ac.id/ijc/article/view/21209