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.
Surface potential at the air- water interface computed using density functional theory.The Journal of Physical Chemistry Letters1, 496–499 (2010)
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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.