Vincenzo Barone

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 ...

Energies, structures, and electronic properties of molecules in solution with the C‐PCM solvation model

Abstract The conductor‐like solvation model, as developed in the framework of the polarizable continuum model (PCM), has been reformulated and newly implemented in order to comp...

New computational strategies for the quantum mechanical study of biological systems in condensed phases

Time-dependent density functional theory for molecules in liquid solutions

A procedure based on the polarizable continuum model (PCM) has been applied to reproduce solvent effects on electronic spectra in connection with the time-dependent density func...

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

Polarizable dielectric model of solvation with inclusion of charge penetration effects

An approximate method, recently proposed to include in continuum solvation models the effects of electronic charge lying outside the solute cavity, has been adapted and implemen...

Analytical second derivatives of the free energy in solution by polarizable continuum models

We present an algorithm for the analytical evaluation of free energy second derivatives with respect to nuclear displacements in the framework of the polarizable continuum model...

A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution

An effective state specific (SS) model for the inclusion of solvent effects in time dependent density functional theory (TD-DFT) computations of excited electronic states has be...

Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach

A state specific (SS) model for the inclusion of solvent effects in time dependent density functional theory (TD-DFT) computations of emission energies has been developed and co...