Jacopo Tomasi

Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTMolecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the SolventJacopo Tomasi and Maurizio...

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

Continuum solvation models: A new approach to the problem of solute’s charge distribution and cavity boundaries

In continuum solvation models the definition of a cavity that embeds the solute molecule leads to problems related to the portion of solute’s electronic charge lying outside its...

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 ...

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...