Roberto Cammi

Analytical derivatives for molecular solutes. I. Hartree–Fock energy first derivatives with respect to external parameters in the polarizable continuum model

Analytical expressions for the derivatives of the free energy of solution of molecular solutes with respect to the dielectric constant and to a parameter defining the size of th...

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

Remarks on the use of the apparent surface charges (ASC) methods in solvation problems: Iterative versus matrix‐inversion procedures and the renormalization of the apparent charges

Abstract We present a formal and numerical comparison between the iterative and matrix‐inversion approaches of the polarizable continuum model. The formal analysis shows complet...

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...

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...