A simple polarizable continuum solvation model for electrolyte solutions.

Improving Generalized Born Models by Exploiting Connections to Polarizable Continuum Models. II. Corrections for Salt Effects.

A previous analytical investigation of the generalized Born (GB) implicit solvation model is extended to solvents of nonzero ionic strength. The GB model with salt effects (GB-SE) is shown to resemble the Debye-Hückel-like screening model (DESMO), a polarizable continuum model (PCM) that we have recently developed for salty solutions. DESMO may be regarded either as a generalization of the cond...

Building cavities in a fluid of spherical or rod-like particles: A contribution to the solvation free energy in isotropic and anisotropic polarizable continuum model

A general formalism for the calculation of cavitation energies in the framework of the scaled particle theory has been implemented in the Polarizable Continuum Model (PCM), contributing to the nonelectrostatic part of the molecular free energy in solution. The solute cavity and the solvent molecules are described as hard spherocylinders, whose radius and length are related to the actual molecul...

Excited States in Solution at Eom-ccsd Level with the Polarizable Continuum Model of Solvation

Solvation energies and electronic spectra in polar, polarizable media: Simulation tests of dielectric continuum theory

A dielectric continuum theory for the solvation of a polar molecule in a polar, polarizable solvent is tested using computer simulations of formaldehyde in water. Many classes of experiments, for example those which measure solvent-shifted vertical transition energies or electron transfer rates, require an explicit consideration of the solvent electronic polarization. Due to the computational c...

Quantum mechanical/molecular mechanical/continuum style solvation model: linear response theory, variational treatment, and nuclear gradients.

Linear response and variational treatment are formulated for Hartree-Fock (HF) and Kohn-Sham density functional theory (DFT) methods and combined discrete-continuum solvation models that incorporate self-consistently induced dipoles and charges. Due to the variational treatment, analytic nuclear gradients can be evaluated efficiently for these discrete and continuum solvation models. The forces...