Dispersion and repulsion contributions t
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Carles Curutchet; Modesto Orozco; F. Javier Luque; Benedetta Mennucci; Jacopo To
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Article
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2006
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John Wiley and Sons
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English
⚖ 262 KB
👁 1 views
## Abstract We report a systematic comparison of the dispersion and repulsion contributions to the free energy of solvation determined using quantum mechanical self‐consistent reaction field (QM‐SCRF) and classical methods. In particular, QM‐SCRF computations have been performed using the dispersio