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The charge-asymmetric nonlocally-determined local-electric (CANDLE) solvation model
Ravishankar Sundararaman, William A. Goddard
Many important applications of electronic structure methods involve molecules or solid surfaces in a solvent medium. Since explicit treatment of the solvent in such methods is usua…
Spicing up continuum solvation models with SaLSA: the spherically-averaged liquid susceptibility ansatz
Ravishankar Sundararaman, Kathleen A. Schwarz, Kendra Letchworth-Weaver +1
Continuum solvation models enable electronic structure calculations of systems in liquid environments, but because of the large number of empirical parameters, they are limited to…
Weighted-density functionals for cavity formation and dispersion energies in continuum solvation models
Ravishankar Sundararaman, Deniz Gunceler, T. A. Arias
Continuum solvation models enable efficient first principles calculations of chemical reactions in solution, but require extensive parametrization and fitting for each solvent and…
A recipe for free-energy functionals of polarizable molecular fluids
Ravishankar Sundararaman, Kendra Letchworth-Weaver, T A Arias
Classical density-functional theory is the most direct approach to equilibrium structures and free energies of inhomogeneous liquids, but requires the construction of an approximat…