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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...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2020
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| 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 |