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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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| 發表在: | J Phys Chem Lett |
|---|---|
| Main Authors: | , , , , |
| 格式: | Artigo |
| 語言: | Inglês |
| 出版: |
American Chemical
Society
2020
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| 在線閱讀: | 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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