… it completely with molecular theory taking proper account of … ) theory, which is combined
with other tools in theoretical chemistry and physics: the ab initio and density functional theories …

… We present a molecular theory of the dynamical response … theory, both by simulation4-14
and by quasianalytical methods.3,IS-2S Our theory applies to rigid, nonpolarizable molecules …

… and theoretical aspects of solvation thermodynamics … we will focus on new solvation free
energy functionals developed … by a section on other molecular theory methods. We finish our …

… based on a fully molecular solvent representation. We thus … molecular density functional
theory of solvation in reference to the molecular Ornstein-Zernike (MOZ) integral equation theory …

… paper a molecular theory of the dynamics of solvated ions has been presented. Besides
providing a concrete picture of the mechanism of ionic motion, a theory starting from a molecular …

… solvation free energy to derive integral equations for correlation functions between molecules
in … produces the solvation structure with accuracy comparable to molecular simulations that …

… This work presents a new toolset based on the 3D-RISM molecular solvation theory and …
This work advances the forefront of theoretical methods able to provide predictive insight …

… The only fully adjustable parameter used to fit the experimental solvation free energies of
the molecules studied in this work is the hydrogen radius, although one could argue that …

… The SM8 model may be combined with density functional theory or Hartree–Fock theory to
… solvation model presently available for predicting free energies of solvation of molecular …

… present a molecular theory of solvation and solvation dynamics of a polar solute molecule
in … In section III, we present our theory and results for dynamics of solvation. Section IV …