Pseudocontact shifts and paramagnetic susceptibility in semiempirical and quantum chemistry theories

Parigi, G; Benda, L; Ravera, E; Romanelli, M; Luchinat, C

Parigi, G (reprint author), Magnet Resonance Ctr CERM, Via Luigi Sacconi 6, I-50019 Sesto Fiorentino, Italy.; Parigi, G (reprint author), Interuniv Consortium Magnet Resonance Metallo Pro, Via Luigi Sacconi 6, I-50019 Sesto Fiorentino, Italy.; Parigi, G (

JOURNAL OF CHEMICAL PHYSICS, 2019; 150 (14):

Abstract

Pseudocontact shifts are traditionally described as a function of the anisotropy of the paramagnetic susceptibility tensor, according to the semiempir......

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