Calculating <sup>13</sup> C NMR chemical shifts of large molecules using the eXtended ONIOM method at high accuracy with a low cost.

Calculating ¹³ C NMR chemical shifts of large molecules using the eXtended ONIOM method at high accuracy with a low cost.

Ke, Zhipeng; Weng, Jingwei; Xu, Xin.

Afiliação

Ke Z; Institute of Photochemistry and Photofunctional Materials, University of Shanghai for Science and Technology, Shanghai, China.
Weng J; Collaborative Innovation Center of Chemistry for Energy Materials, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Ministry of Education Key Laboratory of Computational Physical Sciences, Department of Chemistry, Fudan University, Shanghai, China.
Xu X; Collaborative Innovation Center of Chemistry for Energy Materials, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Ministry of Education Key Laboratory of Computational Physical Sciences, Department of Chemistry, Fudan University, Shanghai, China.

J Comput Chem ; 44(30): 2347-2357, 2023 Nov 15.

Article em En | MEDLINE | ID: mdl-37572044