Solution of a Puzzle: High-Level Quantum-Chemical Treatment of Pseudocontact Chemical Shifts Confirms Classic Semiempirical Theory

[Image: see text] A recently popularized approach for the calculation of pseudocontact shifts (PCSs) based on first-principles quantum chemistry (QC) leads to different results than the classic “semiempirical” equation involving the susceptibility tensor. Studies that attempted a comparison of theor...

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Detalles Bibliográficos
Autores principales: Lang, Lucas, Ravera, Enrico, Parigi, Giacomo, Luchinat, Claudio, Neese, Frank
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7584370/
https://www.ncbi.nlm.nih.gov/pubmed/32930598
http://dx.doi.org/10.1021/acs.jpclett.0c02462

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7584370/
https://www.ncbi.nlm.nih.gov/pubmed/32930598
http://dx.doi.org/10.1021/acs.jpclett.0c02462

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