Coordination Sphere of Lanthanide Aqua Ions Resolved with Ab Initio Molecular Dynamics and X‑ray Absorption Spectroscopy

To resolve the fleeting structures of lanthanide Ln3+ aqua ions in solution, we (i) performed the first ab initio molecular dynamics (AIMD) simulations of the entire series of Ln3+ aqua ions in explicit water solvent using pseudopotentials and basis sets recently optimized for lanthanides and (ii) m...

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Veröffentlicht in:	Inorganic chemistry 2021-03, Vol.60 (5), p.3117-3130
Hauptverfasser:	Shiery, Richard C, Fulton, John L, Balasubramanian, Mahalingam, Nguyen, Manh-Thuong, Lu, Jun-Bo, Li, Jun, Rousseau, Roger, Glezakou, Vassiliki-Alexandra, Cantu, David C
Format:	Artikel
Sprache:	eng
Schlagworte:	ab initio molecular dynamics extended x-ray absorption fine structure INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY ions lanthanides mathematical methods
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