Quantum-chemical simulations of the hydration of Pb(II) ion: structure, hydration energies, and pK<sub>a1</sub> value.

Kuznetsov, Andrey M; Masliy, Alexey N; Korshin, Gregory V

Quantum-chemical simulations of the hydration of Pb(II) ion: structure, hydration energies, and pK_a1 value.

Kuznetsov, Andrey M; Masliy, Alexey N; Korshin, Gregory V.

Afiliação

Kuznetsov AM; Department of Inorganic Chemistry, Kazan National Research Technological University, K. Marx Street 68, Kazan, Russian Federation, 420015.
Masliy AN; Department of Inorganic Chemistry, Kazan National Research Technological University, K. Marx Street 68, Kazan, Russian Federation, 420015.
Korshin GV; Department of Civil and Environmental Engineering, University of Washington, Box 352700, Seattle, WA, 98195-2700, USA. korshin@uw.edu.

J Mol Model ; 24(8): 193, 2018 Jul 04.

Article em En | MEDLINE | ID: mdl-29974247

Palavras-chave

DFT; Hemidirected; Holodirected; PCM; Pb(II) hydration; pK a value

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Mol Model Ano de publicação: 2018 Tipo de documento: Article

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Mol Model Ano de publicação: 2018 Tipo de documento: Article