Automated fragmentation quantum mechanical calculation of <sup>13</sup>C and <sup>1</sup>H chemical shifts in molecular crystals.

Shi, Man; Jin, Xinsheng; Wan, Zheng; He, Xiao

Automated fragmentation quantum mechanical calculation of ¹³C and ¹H chemical shifts in molecular crystals.

Shi, Man; Jin, Xinsheng; Wan, Zheng; He, Xiao.

Afiliação

Shi M; Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China.
Jin X; Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China.
Wan Z; Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China.
He X; Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China.

J Chem Phys ; 154(6): 064502, 2021 Feb 14.

Article em En | MEDLINE | ID: mdl-33588539

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Texto completo: 1 Bases de dados: MEDLINE Idioma: En Revista: J Chem Phys Ano de publicação: 2021 Tipo de documento: Article País de afiliação: China