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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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| Publicado no: | J Phys Chem Lett |
|---|---|
| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Chemical
Society
2020
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7584370/ https://ncbi.nlm.nih.gov/pubmed/32930598 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpclett.0c02462 |
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