Hydration of divalent lanthanides, Sm <sup>2+</sup> and Eu <sup>2+</sup> : A molecular dynamics study with polarizable <scp>AMOEBA</scp> force field-Reference-Cited by-同舟云学术

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

Published:2022-06 Issue:19 Volume:43 Page:1286-1297
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J Comput Chem

Author:

Arabzadeh Hesam¹^ORCID,Liu Chengwen²,Acevedo Orlando³,Ren Pengyu²,Yang Wei¹⁴,Albrecht‐Schönzart Thomas¹

Affiliation:

1. Department of Chemistry and Biochemistry Florida State University Tallahassee Florida USA

2. Department of Biomedical Engineering University of Texas at Austin Austin Texas USA

3. Department of Chemistry University of Miami Coral Gables Florida USA

4. Institute of Molecular Biophysics Florida State University Tallahassee Florida USA

Funder

Office of Science

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.26933

Reference71 articles.

1. Electronic structure theory to decipher the chemical bonding in actinide systems

2. Toward accurate solvation dynamics of lanthanides and actinides in water using polarizable force fields: from gas-phase energetics to hydration free energies

3. Hydration gibbs free energies of open and closed shell trivalent lanthanide and actinide cations from polarizable molecular dynamics

4. Solvation Properties of the Actinide Ion Th(IV) in DMSO and DMSO:Water Mixtures through Polarizable Molecular Dynamics

5. Molecular Dynamics Study of the Hydration of Lanthanum(III) and Europium(III) Including Many-Body Effects

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1. Prediction of Redox Potentials for U, Np, Pu, and Am in Aqueous Solution;The Journal of Physical Chemistry A;2024-07-03

2. Molecular Dynamics Studies of the Ho(III) Aqua-tris(dibenzoylmethane) Complex: Role of Water Dynamics;Inorganic Chemistry;2023-07-20

3. Free Energy Calculations and Conformational Analysis of Dibenzo-30-crown-10 with Sm²⁺, Eu²⁺, and Three Halide Salts in THF Using the AMOEBA Force Field;The Journal of Physical Chemistry B;2023-06-13

4. Development of AMOEBA Polarizable Force Field for Rare-Earth La³⁺ Interaction with Bioinspired Ligands;The Journal of Physical Chemistry B;2023-02-03

5. Molecular Dynamics and Free Energy Calculations of Dicyclohexano-18-crown-6 Diastereoisomers with Sm²⁺, Eu²⁺, Dy²⁺, Yb²⁺, Cf²⁺, and Three Halide Salts in Tetrahydrofuran and Acetonitrile Using the AMOEBA Force Field;The Journal of Physical Chemistry B;2022-12-12

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