Benedetta Mennucci

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...

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...

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

We present a new integral equation formulation of the polarizable continuum model (PCM) which allows one to treat in a single approach dielectrics of different nature: standard ...

Evaluation of Solvent Effects in Isotropic and Anisotropic Dielectrics and in Ionic Solutions with a Unified Integral Equation Method:  Theoretical Bases, Computational Implementation, and Numerical Applications

We present the full implementation of the integral equation formalism (IEF) we have recently formulated to treat solvent effects. The method exploits a single common approach fo...

Recent Advances in the Description of Solvent Effects with the Polarizable Continuum Model

Linear response theory for the polarizable continuum model

We present the extension of the linear response formalism to the polarizable continuum model (PCM) used to study solvent effects on molecular electronic structures and propertie...

Analytical free energy second derivatives with respect to nuclear coordinates: Complete formulation for electrostatic continuum solvation models

We present the theory and the implementation of analytical free energy second derivatives with respect to nuclear displacements for a molecular solute described within the frame...

Correction of cavity-induced errors in polarization charges of continuum solvation models

We present a formal and numerical analysis of the errors related to the use of molecular cavities in the continuum description of solute–solvent electrostatic interactions. In t...