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...
Main Authors: | , , |
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Format: | Article |
Language: | English |
Published: |
Universitas Gadjah Mada
2015-07-01
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Series: | Indonesian Journal of Chemistry |
Subjects: | |
Online Access: | https://jurnal.ugm.ac.id/ijc/article/view/21209 |