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.
P.et al.Lammps-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales.Computer Physics Communications271, 108171 (2022)
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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.