Theoretical insights into the coordination structures, stabilities and electronic spectra of Cm<sup>3+</sup> species at the gibbsite-water interface: A computational study combing ab initio molecular dynamics and wave function theory.

Chu, Zhao-Qin; Zhu, Ru-Yu; Su, Jing

Theoretical insights into the coordination structures, stabilities and electronic spectra of Cm³⁺ species at the gibbsite-water interface: A computational study combing ab initio molecular dynamics and wave function theory.

Chu, Zhao-Qin; Zhu, Ru-Yu; Su, Jing.

Afiliación

Chu ZQ; College of Chemistry, Sichuan University, Chengdu 610064, PR China.
Zhu RY; College of Chemistry, Sichuan University, Chengdu 610064, PR China.
Su J; College of Chemistry, Sichuan University, Chengdu 610064, PR China. Electronic address: jingsu@scu.edu.cn.

J Colloid Interface Sci ; 640: 727-736, 2023 Jun 15.

Article en En | MEDLINE | ID: mdl-36898179

Palabras clave

Ab initio molecular dynamics; Actinide; Electronic spectra; High-precision ab initio wave function theory; Mineralwater interface

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Prognostic_studies Idioma: En Revista: J Colloid Interface Sci Año: 2023 Tipo del documento: Article Pais de publicación: Estados Unidos

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