List of works - Roberto Cammi

A new extension of the polarizable continuum model: Toward a quantum chemical description of chemical reactions at extreme high pressure

scientific article published on 01 November 2015

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

Absolute stereochemistry and preferred conformations of urate degradation intermediates from computed and experimental circular dichroism spectra

scientific article published on 07 June 2011

An open quantum system theory for polarizable continuum models

scientific article published on 01 May 2020

Analytical calculation of pressure for confined atomic and molecular systems using the eXtreme-Pressure Polarizable Continuum Model

scientific article published on 22 September 2018

Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: Methodology and diborane as a test case

article

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

Calculation of pKa values of nucleobases and the guanine oxidation products guanidinohydantoin and spiroiminodihydantoin using density functional theory and a polarizable continuum model.

scientific 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

Correction: Absolute stereochemistry and preferred conformations of urate degradation intermediates from computed and experimental circular dichroism spectra

scientific article published on 16 March 2016

Cu(I) dinuclear complexes with tripodal ligands vs monodentate donors: triphenylphosphine, thiourea, and pyridine. A 1H NMR titration study

scientific article published on 01 April 2006

Electronic excitation energies of molecules in solution within continuum solvation models: Investigating the discrepancy between state-specific and linear-response methods

article

Electronic excitation energies of molecules in solution: State specific and linear response methods for nonequilibrium continuum solvation models

article

Electronic excitation spectra of molecules in solution calculated using the symmetry-adapted cluster-configuration interaction method in the polarizable continuum model with perturbative approach

scientific article published on 01 February 2014

Equation of motion for the solvent polarization apparent charges in the polarizable continuum model: Application to time-dependent CI. ⬇️

scientific article published in February 2017

Equation of motion for the solvent polarization apparent charges in the polarizable continuum model: application to real-time TDDFT.

scientific article published on 23 December 2014

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

scientific article

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 solvent controls electronic energy transfer and light harvesting: toward a quantum-mechanical description of reaction field and screening effects

article

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

Linear chains of hydrogen molecules under pressure: An extreme-pressure continuum model study

scientific article published on 01 April 2019

Modeling Molecular Systems at Extreme Pressure by an Extension of the Polarizable Continuum Model (PCM) Based on the Symmetry-Adapted Cluster-Configuration Interaction (SAC-CI) Method: Confined Electronic Excited States of Furan as a Test Case

scientific article published on 28 April 2015

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 solvation for vertical photoemission and photoabsorption processes using the symmetry-adapted cluster-configuration interaction method in the polarizable continuum model

scientific article published on 01 March 2011

On the reaction of Ph2PNHPPh2 with RNCS (R=Et, Ph, p-NO2C6H4): preparation of the zwitterionic ligand EtNHC(S)Ph2P==NPPh2C(S)NEt (HSNS) and the zwitterionic metalate [(SNS)Rh(CO)].

scientific article published in May 2005

Quantum Mechanical Polarizable Continuum Model Approach to the Kerr Effect of Pure Liquids

scientific article published in October 2005

Quantum cluster theory for the polarizable continuum model. I. The CCSD level with analytical first and second derivatives.

scientific article published in October 2009

Quantum mechanical continuum solvation models.

scientific article

Quantum optimal control theory for solvated systems

scientific article published on 01 November 2019

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

article

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

Studying and exploring potential energy surfaces of compressed molecules: A fresh theory from the extreme pressure polarizable continuum model

scientific article published in 2022

Synthesis, structure, and electrochemical properties of copper(I) complexes with S/N homoscorpionate and heteroscorpionate ligands.

scientific article published in June 2005

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 Effect of Pressure on Organic Reactions in Fluids-a New Theoretical Perspective.

scientific article

The Role of Computational Chemistry in the Experimental Determination of the Dipole Moment of Molecules in Solution

scientific article published on 27 June 2019

The cavity electromagnetic field within the polarizable continuum model of solvation.

scientific article

The virial theorem for the Polarizable Continuum Model.

scientific article published in February 2014

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

Ultrafast light harvesting dynamics in the cryptophyte phycocyanin 645.

scientific article published on 12 July 2007

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

Vibrational frequencies of fullerenes C60 and C70 under pressure studied with a quantum chemical model including spatial confinement effects

scientific article published on 27 June 2014

XP-PCM Calculations of High Pressure Structural and Vibrational Properties of P4S3

scientific article published on 11 March 2016

List of works by Roberto Cammi

A new extension of the polarizable continuum model: Toward a quantum chemical description of chemical reactions at extreme high pressure

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

Absolute stereochemistry and preferred conformations of urate degradation intermediates from computed and experimental circular dichroism spectra

An open quantum system theory for polarizable continuum models

Analytical calculation of pressure for confined atomic and molecular systems using the eXtreme-Pressure Polarizable Continuum Model

Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: Methodology and diborane as a test case

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

Calculation of pKa values of nucleobases and the guanine oxidation products guanidinohydantoin and spiroiminodihydantoin using density functional theory and a polarizable continuum model.

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

Correction: Absolute stereochemistry and preferred conformations of urate degradation intermediates from computed and experimental circular dichroism spectra

Cu(I) dinuclear complexes with tripodal ligands vs monodentate donors: triphenylphosphine, thiourea, and pyridine. A 1H NMR titration study

Electronic excitation energies of molecules in solution within continuum solvation models: Investigating the discrepancy between state-specific and linear-response methods

Electronic excitation energies of molecules in solution: State specific and linear response methods for nonequilibrium continuum solvation models

Electronic excitation spectra of molecules in solution calculated using the symmetry-adapted cluster-configuration interaction method in the polarizable continuum model with perturbative approach

Equation of motion for the solvent polarization apparent charges in the polarizable continuum model: Application to time-dependent CI. ⬇️

Equation of motion for the solvent polarization apparent charges in the polarizable continuum model: application to real-time TDDFT.

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

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 solvent controls electronic energy transfer and light harvesting: toward a quantum-mechanical description of reaction field and screening effects

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

Linear chains of hydrogen molecules under pressure: An extreme-pressure continuum model study

Modeling Molecular Systems at Extreme Pressure by an Extension of the Polarizable Continuum Model (PCM) Based on the Symmetry-Adapted Cluster-Configuration Interaction (SAC-CI) Method: Confined Electronic Excited States of Furan as a Test Case

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 solvation for vertical photoemission and photoabsorption processes using the symmetry-adapted cluster-configuration interaction method in the polarizable continuum model

On the reaction of Ph2PNHPPh2 with RNCS (R=Et, Ph, p-NO2C6H4): preparation of the zwitterionic ligand EtNHC(S)Ph2P==NPPh2C(S)NEt (HSNS) and the zwitterionic metalate [(SNS)Rh(CO)].

Quantum Mechanical Polarizable Continuum Model Approach to the Kerr Effect of Pure Liquids

Quantum cluster theory for the polarizable continuum model. I. The CCSD level with analytical first and second derivatives.

Quantum mechanical continuum solvation models.

Quantum optimal control theory for solvated systems

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

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

Studying and exploring potential energy surfaces of compressed molecules: A fresh theory from the extreme pressure polarizable continuum model

Synthesis, structure, and electrochemical properties of copper(I) complexes with S/N homoscorpionate and heteroscorpionate ligands.

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

The Effect of Pressure on Organic Reactions in Fluids-a New Theoretical Perspective.

The Role of Computational Chemistry in the Experimental Determination of the Dipole Moment of Molecules in Solution

The cavity electromagnetic field within the polarizable continuum model of solvation.

The virial theorem for the Polarizable Continuum Model.

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

Ultrafast light harvesting dynamics in the cryptophyte phycocyanin 645.

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

Vibrational frequencies of fullerenes C60 and C70 under pressure studied with a quantum chemical model including spatial confinement effects

XP-PCM Calculations of High Pressure Structural and Vibrational Properties of P4S3