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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2018
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6222756/ https://www.ncbi.nlm.nih.gov/pubmed/30326599 http://dx.doi.org/10.3390/molecules23102644 |