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Dual QM and MM Approach for Computing Equilibrium Isotope Fractionation Factor of Organic Species in Solution
A dual QM and MM approach for computing equilibrium isotope effects has been described. In the first partition, the potential energy surface is represented by a combined quantum mechanical and molecular mechanical (QM/MM) method, in which a solute molecule is treated quantum mechanically, and the re...
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| Veröffentlicht in: | Molecules |
|---|---|
| Hauptverfasser: | , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
MDPI
2018
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6222756/ https://ncbi.nlm.nih.gov/pubmed/30326599 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules23102644 |
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