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A quick solvation energy estimator based on electronegativity equalization
ESE‐EE (Easy Solvation Estimation with Electronegativity equalization) is a quick method for estimation of solvation‐free energies ΔGº (solv), which uses a thoroughly fitted electronegativity equalization (EE) scheme to obtain atomic charges, which are further employed in a scaled noniterative COSMO...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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John Wiley & Sons, Inc.
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10084202/ https://www.ncbi.nlm.nih.gov/pubmed/35588107 http://dx.doi.org/10.1002/jcc.26894 |