Hydration of divalent lanthanides, Sm 2+ and Eu 2+ : A molecular dynamics study with polarizable AMOEBA force field

The chemistry of divalent lanthanides, Ln , is a growing sub-field of heavy element chemistry owing to new synthetic approaches. However, some theoretical aspects of these unusual cations are currently underdeveloped, especially as they relate to their dynamic properties in solution. In this work, w...

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Veröffentlicht in:	Journal of computational chemistry 2022-07, Vol.43 (19), p.1286-1297
Hauptverfasser:	Arabzadeh, Hesam, Liu, Chengwen, Acevedo, Orlando, Ren, Pengyu, Yang, Wei, Albrecht-Schönzart, Thomas
Format:	Artikel
Sprache:	eng
Schlagworte:	Amoeba Cations Chlorides Lanthanoid Series Elements - chemistry Molecular Dynamics Simulation Water - chemistry
Online-Zugang:	Volltext
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