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.
While V(x, y, z) could in principle be written to a single file (e.g., a Gaussian cube file) for post- processing, this approach would require prohibitively large disk space
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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.