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    A Machine Learning Free Energy Functional for the 1D Reference Interaction Site Model: Towards Prediction of Solvation Free Energy for All Solvent Systems by Jonathan G. M. Conn, Abdullah Ahmad, David S. Palmer

    Published 2024-11-01
    “…Solvation free energy (SFE) is an important thermodynamic property in characterising molecular solvation and so accurate prediction of this property is sought after. The One-Dimensional Reference Interaction Site Model (RISM) is a well-established method for modelling solvation, but it is known to yield large errors in the calculation of SFE. …”
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