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A Review on Combination of Ab Initio Molecular Dynamics and NMR Parameters Calculations
This review focuses on a combination of ab initio molecular dynamics (aiMD) and NMR parameters calculations using quantum mechanical methods. The advantages of such an approach in comparison to the commonly applied computations for the structures optimized at 0 K are presented. This article was desi...
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| Publicado no: | Int J Mol Sci |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
MDPI
2021
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8122754/ https://ncbi.nlm.nih.gov/pubmed/33922192 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/ijms22094378 |
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