Maurizio Cossi

Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model

A new implementation of the conductor-like screening solvation model (COSMO) in the GAUSSIAN94 package is presented. It allows Hartree−Fock (HF), density functional (DF) and pos...

Ab initio study of solvated molecules: a new implementation of the polarizable continuum model

A new definition of cavities for the computation of solvation free energies by the polarizable continuum model

A set of rules for determining the atomic radii of spheres used to build the molecular cavities in continuum solvation models are presented. The procedure is applied to compute ...

Analytical first derivatives of molecular surfaces with respect to nuclear coordinates

Energy and energy derivatives for molecular solutes: Perspectives of application to hybrid quantum and molecular methods

We examine the state of the art of the solvation procedure called the polarizable continuum model (PCM), focusing our attention on the basic properties: energy of the solute, so...