A bubble method computes solvation free energies of molecules and ions via first-principles and ML molecular dynamics without experimental inputs or end-point singularities.
D.et al.The proton’s absolute aqueous enthalpy and gibbs free energy of solvation from cluster-ion solvation data.The Journal of Physical Chemistry A102, 7787– 7794 (1998)
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Predicting Solvation Free Energies of Molecules and Ions via First-Principles and Machine-Learning Molecular Dynamics
A bubble method computes solvation free energies of molecules and ions via first-principles and ML molecular dynamics without experimental inputs or end-point singularities.