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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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| Veröffentlicht in: | Int J Mol Sci |
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| Hauptverfasser: | , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
MDPI
2021
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| Schlagworte: | |
| Online Zugang: | 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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