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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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| Publicat a: | Molecules |
|---|---|
| Autors principals: | , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
MDPI
2018
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| Matèries: | |
| Accés en línia: | 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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