New applications of integral equations methods for solvation continuum models: ionic solutions and liquid crystals

General atomic and molecular electronic structure system

Michael W. Schmidt, Kim K. Baldridge, Jerry A. Boatz et al. · Journal of Computational Chemistry · 1993 · 20.2K citations

Natural Sciences, Chemistry, Physics +17

Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects

Stanislav Miertuš, Eolo Scrocco, J. Tomasi · Chemical Physics · 1981 · 8.9K citations

Natural Sciences, Chemistry, Computational Chemistry +16

A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics

Éric Cancès, Benedetta Mennucci, J. Tomasi · The Journal of Chemical Physics · 1997 · 6.8K citations

Natural Sciences, Chemistry, Materials Science +17

Analytical derivatives for molecular solutes. I. Hartree–Fock energy first derivatives with respect to external parameters in the polarizable continuum model

Roberto Cammi, J. Tomasi · The Journal of Chemical Physics · 1994 · 136 citations

Natural Sciences, Chemistry, Physics +17

Incorporating solvent and ion screening into molecular dynamics using the finite‐difference Poisson–Boltzmann method

Kim A. Sharp · Journal of Computational Chemistry · 1991 · 126 citations

Natural Sciences, Biophysics, Chemistry +17