Ab initio Molecular Dynamics Simulations of Lanthanide Coordination Structures in Water and in Faujasite

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作者：
Shiery, Richard C. [1 ]
机构：
[1] University of Nevada, Reno
来源：
ProQuest Dissertations and Theses Global | 2022年
关键词：
Compilation and indexing terms; Copyright 2024 Elsevier Inc;
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摘要：
Binding sites - Density functional theory - Distribution functions - Electronic structure - Free energy - Hydrophilicity - Ion exchange - Lanthanum - Metal ions - Positive ions - Reaction kinetics
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