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Autor:
Paschoal, Matheus G. R. Gomes, Andréa L. F. De Souza, Hélio F. Dos Santos, Wagner B. De Almeida, Diego F. S.
Publikováno v:
Magnetochemistry; Volume 9; Issue 7; Pages: 172
In the present study, we benchmark computational protocols for predicting Co-59 NMR chemical shift. Quantum mechanical calculations based on density functional theory were used, in conjunction with our NMR-DKH basis sets for all atoms, including Co,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=multidiscipl::bd69a8e5ad4cebd8e54b6637b34a8ed2
