List of works - Jacopo Tomasi

A polarizable continuum model for molecules at diffuse interfaces.

scientific article published in February 2004

A quantum mechanical polarizable continuum model for the calculation of resonance Raman spectra in condensed phase

scientific article published on 21 December 2006

A second-order, quadratically convergent multiconfigurational self-consistent field polarizable continuum model for equilibrium and nonequilibrium solvation

article

A time-dependent polarizable continuum model: theory and application

scientific article published in April 2005

Calculation of nonlinear optical susceptibilities of pure liquids within the Polarizable Continuum Model: the effect of the macroscopic nonlinear polarization at the output frequency

article

Cavity field effects within a polarizable continuum model of solvation: Application to the calculation of electronic circular dichroism spectra of R-(+)-3-methyl-cyclopentanone

article

Dispersion and repulsion contributions to the solvation free energy: comparison of quantum mechanical and classical approaches in the polarizable continuum model.

scientific article published in November 2006

Excitation energy transfer (EET) between molecules in condensed matter: a novel application of the polarizable continuum model (PCM).

scientific article

Excited states and solvatochromic shifts within a nonequilibrium solvation approach

scientific article from 1998

Excitonic splitting in conjugated molecular materials: A quantum mechanical model including interchain interactions and dielectric effects

article

Formation and relaxation of excited states in solution: a new time dependent polarizable continuum model based on time dependent density functional theory.

scientific article published in March 2006

From Molecular Electrostatic Potentials to Solvation Models and Ending with Biomolecular Photophysical Processes

Geometries and properties of excited states in the gas phase and in solution: theory and application of a time-dependent density functional theory polarizable continuum model

scientific article published in March 2006

How Solvent Controls Electronic Energy Transfer and Light Harvesting

scientific article published on 06 June 2007

How the environment controls absorption and fluorescence spectra of PRODAN: a quantum-mechanical study in homogeneous and heterogeneous media.

scientific article published on 16 November 2007

Infrared linear dichroism in stretched films: Quantum mechanical approach within the polarizable continuum model

article

Modeling solvent effects on chiroptical properties

article

Modelling vibrational coupling in DNA oligomers: a computational strategy combining QM and continuum solvation models

article

Modern Theories of Continuum Models

Molecular properties in solution described with a continuum solvation model

article

New developments in the symmetry-adapted algorithm of the Polarizable Continuum Model

scientific article published in February 2004

Nonequilibrium formulation of infrared frequencies and intensities in solution: Analytical evaluation within the polarizable continuum model

article

On the performance of continuum solvation methods. A comment on "Universal approaches to solvation modeling".

scientific article

Prediction of the pKaof Carboxylic Acids Using the ab Initio Continuum-Solvation Model PCM-UAHF

article

Publisher’s Note: “A time-dependent polarizable continuum model: Theory and application” [J. Chem. Phys. 122, 154501 (2005)]

Quantum mechanical calculations coupled with a dynamical continuum model for the description of dielectric relaxation: Time dependent Stokes shift of coumarin C153 in polar solvents

article

Quantum mechanical continuum solvation models.

scientific article

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

article

Solvent Effects on Linear and Nonlinear Optical Properties of Donor−Acceptor Polyenes: Investigation of Electronic and Vibrational Components in Terms of Structure and Charge Distribution Changes

article

Solvent Effects on Nuclear Shieldings: Continuum or Discrete Solvation Models To Treat Hydrogen Bond and Polarity Effects?

article

Solvent Effects on the Electronic Spectra: An Extension of the Polarizable Continuum Model to the ZINDO Method

article

Solvent effects on static and dynamic polarizability and hyperpolarizabilities of acetonitrile

Structure versus solvent effects on nonlinear optical properties of push-pull systems: a quantum-mechanical study based on a polarizable continuum model.

scientific article published in December 2009

Structures and Properties of Electronically Excited Chromophores in Solution from the Polarizable Continuum Model Coupled to the Time-Dependent Density Functional Theory

article

The Cotton–Mouton effect of furan and its homologues in the gas phase, for the pure liquids and in solution

article published in 2003

The Cotton–Mouton effect of gaseous N2, CO, CO2, N2O, OCS and CS2: a density functional approach to high-order mixed electric and magnetic properties

article published in 2001

The ONIOM-PCM method: Combining the hybrid molecular orbital method and the polarizable continuum model for solvation. Application to the geometry and properties of a merocyanine in solution

article

Towards the elaboration of a QM method to describe molecular solutes under the effect of a very high pressure

article by Roberto Cammi et al published February 2008 in Chemical Physics

Vibrational Circular Dichroism within the Polarizable Continuum Model: A Theoretical Evidence of Conformation Effects and Hydrogen Bonding for (S)-(−)-3-Butyn-2-ol in CCl4Solution

article

List of works by Jacopo Tomasi

A polarizable continuum model for molecules at diffuse interfaces.

A quantum mechanical polarizable continuum model for the calculation of resonance Raman spectra in condensed phase

A second-order, quadratically convergent multiconfigurational self-consistent field polarizable continuum model for equilibrium and nonequilibrium solvation

A time-dependent polarizable continuum model: theory and application

Calculation of nonlinear optical susceptibilities of pure liquids within the Polarizable Continuum Model: the effect of the macroscopic nonlinear polarization at the output frequency

Cavity field effects within a polarizable continuum model of solvation: Application to the calculation of electronic circular dichroism spectra of R-(+)-3-methyl-cyclopentanone

Dispersion and repulsion contributions to the solvation free energy: comparison of quantum mechanical and classical approaches in the polarizable continuum model.

Excitation energy transfer (EET) between molecules in condensed matter: a novel application of the polarizable continuum model (PCM).

Excited states and solvatochromic shifts within a nonequilibrium solvation approach

Excitonic splitting in conjugated molecular materials: A quantum mechanical model including interchain interactions and dielectric effects

Formation and relaxation of excited states in solution: a new time dependent polarizable continuum model based on time dependent density functional theory.

From Molecular Electrostatic Potentials to Solvation Models and Ending with Biomolecular Photophysical Processes

Geometries and properties of excited states in the gas phase and in solution: theory and application of a time-dependent density functional theory polarizable continuum model

How Solvent Controls Electronic Energy Transfer and Light Harvesting

How the environment controls absorption and fluorescence spectra of PRODAN: a quantum-mechanical study in homogeneous and heterogeneous media.

Infrared linear dichroism in stretched films: Quantum mechanical approach within the polarizable continuum model

Modeling solvent effects on chiroptical properties

Modelling vibrational coupling in DNA oligomers: a computational strategy combining QM and continuum solvation models

Modern Theories of Continuum Models

Molecular properties in solution described with a continuum solvation model

New developments in the symmetry-adapted algorithm of the Polarizable Continuum Model

Nonequilibrium formulation of infrared frequencies and intensities in solution: Analytical evaluation within the polarizable continuum model

On the performance of continuum solvation methods. A comment on "Universal approaches to solvation modeling".

Prediction of the pKaof Carboxylic Acids Using the ab Initio Continuum-Solvation Model PCM-UAHF

Publisher’s Note: “A time-dependent polarizable continuum model: Theory and application” [J. Chem. Phys. 122, 154501 (2005)]

Quantum mechanical calculations coupled with a dynamical continuum model for the description of dielectric relaxation: Time dependent Stokes shift of coumarin C153 in polar solvents

Quantum mechanical continuum solvation models.

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

Solvent Effects on Linear and Nonlinear Optical Properties of Donor−Acceptor Polyenes: Investigation of Electronic and Vibrational Components in Terms of Structure and Charge Distribution Changes

Solvent Effects on Nuclear Shieldings: Continuum or Discrete Solvation Models To Treat Hydrogen Bond and Polarity Effects?

Solvent Effects on the Electronic Spectra: An Extension of the Polarizable Continuum Model to the ZINDO Method

Solvent effects on static and dynamic polarizability and hyperpolarizabilities of acetonitrile

Structure versus solvent effects on nonlinear optical properties of push-pull systems: a quantum-mechanical study based on a polarizable continuum model.

Structures and Properties of Electronically Excited Chromophores in Solution from the Polarizable Continuum Model Coupled to the Time-Dependent Density Functional Theory

The Cotton–Mouton effect of furan and its homologues in the gas phase, for the pure liquids and in solution

The Cotton–Mouton effect of gaseous N2, CO, CO2, N2O, OCS and CS2: a density functional approach to high-order mixed electric and magnetic properties

The ONIOM-PCM method: Combining the hybrid molecular orbital method and the polarizable continuum model for solvation. Application to the geometry and properties of a merocyanine in solution

Towards the elaboration of a QM method to describe molecular solutes under the effect of a very high pressure

Vibrational Circular Dichroism within the Polarizable Continuum Model: A Theoretical Evidence of Conformation Effects and Hydrogen Bonding for (S)-(−)-3-Butyn-2-ol in CCl4Solution