List of works - Chiara Cappelli

Molecular properties in solution described with a continuum solvation model

article

Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments.

scientific article published on 06 July 2012

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

article

Modeling solvent effects on chiroptical properties

article

Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds

scientific article published in August 2013

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

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

Computational design, synthesis, and mechanochromic properties of new thiophene-based π-conjugated chromophores.

scientific article

Solvent effects on Raman optical activity spectra calculated using the polarizable continuum model

scientific article published in March 2006

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

article

Effective Time-Independent Calculations of Vibrational Resonance Raman Spectra of Isolated and Solvated Molecules Including Duschinsky and Herzberg-Teller Effects

scientific article published on 29 April 2011

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

article published in 2003

Toward Ab Initio Anharmonic Vibrational Circular Dichroism Spectra in the Condensed Phase

scientific article published on 21 June 2012

A robust and effective time-independent route to the calculation of Resonance Raman spectra of large molecules in condensed phases with the inclusion of Duschinsky, Herzberg-Teller, anharmonic, and environmental effects.

scientific article published on January 2014

Duschinsky, Herzberg-Teller, and Multiple Electronic Resonance Interferential Effects in Resonance Raman Spectra and Excitation Profiles. The Case of Pyrene.

scientific article published on 9 July 2013

Linear Response Theory and Electronic Transition Energies for a Fully Polarizable QM/Classical Hamiltonian

scientific article published on 4 October 2012

On the Calculation of Vibrational Frequencies for Molecules in Solution Beyond the Harmonic Approximation

scientific article

The Optical Rotation of Methyloxirane in Aqueous Solution: A Never Ending Story?

scientific article published on 7 March 2013

Density-functional and electron correlated study of five linear birefringences--Kerr, Cotton-Mouton, Buckingham, Jones, and magnetoelectric--in gaseous benzene

scientific article published in November 2004

An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane

scientific article published on October 2013

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

article

Environmental effects on the spectroscopic properties of gallic acid: a combined classical and quantum mechanical study

scientific article

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

scientific article published in October 2005

Development of a Virtual Spectrometer for Chiroptical Spectroscopies: The Case of Nicotine

scientific article published on July 16, 2013

Computational study of conformational and chiroptical properties of (2R,3S,4R)-(+)-3,3',4,4',7-flavanpentol.

scientific article

Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: Reaction field, cavity field and nonequilibrium effects

scientific article published on 14 September 2011

Toward an Accurate Modeling of Optical Rotation for Solvated Systems: Anharmonic Vibrational Contributions Coupled to the Polarizable Continuum Model

scientific article published on 27 January 2012

Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian

scientific article published on 11 October 2012

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

Vertical Electronic Excitations in Solution with the EOM-CCSD Method Combined with a Polarizable Explicit/Implicit Solvent Model

scientific article

Modulation of the optical response of polyethylene films containing luminescent perylene chromophores

scientific article published on 5 March 2008

A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: general three-layer model, computational implementation and pilot applications

scientific article published in June 2013

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

scientific article published on 21 December 2006

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

Density-functional-theory study of the electric-field-induced second harmonic generation (EFISHG) of push–pull phenylpolyenes in solution

article by Lara Ferrighi et al published July 2006 in Chemical Physics Letters

Modeling the solvation of peptides. The case of (s)-N-acetylproline amide in liquid water

scientific article

Density-functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase

scientific article published in June 2005

Ultrafast resonance energy transfer in the umbelliferone-alizarin bichromophore

scientific article

Conformational analysis of Gly-Ala-NHMe in D(2)O and DMSO solutions: a two-dimensional infrared spectroscopy study

scientific article

Stereo-electronic, vibrational, and environmental contributions to polarizabilities of large molecular systems: a feasible anharmonic protocol

scientific article published in June 2014

The electronic circular dichroism of nicotine in aqueous solution: a test case for continuum and mixed explicit-continuum solvation approaches

scientific article published on 23 January 2015

Polarizable QM/MM Approach with Fluctuating Charges and Fluctuating Dipoles: The QM/FQFμ Model

scientific article published on 29 March 2019

Towards the design of highly selective recognition sites into molecular imprinting polymers: A computational approach

scientific article published in July 2006

A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule

scientific article published on 14 December 2014

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

Electronic transitions for a fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles: Linear and corrected linear response regimes

scientific article published on 01 November 2019

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

article

An integrated computational tool to model the broadening of the absorption bands of flexible dyes in solution: cationic chromophores as test cases

scientific article published on 28 October 2014

Toward the Supramolecular Structure of Collagen: A Molecular Dynamics Approach

scientific article published in June 2005

Combination of Transient 2D-IR Experiments and Ab Initio Computations Sheds Light on the Formation of the Charge-Transfer State in Photoexcited Carbonyl Carotenoids

scientific article published on 04 August 2014

List of works by Chiara Cappelli

Molecular properties in solution described with a continuum solvation model

Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments.

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

Modeling solvent effects on chiroptical properties

Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds

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

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

Computational design, synthesis, and mechanochromic properties of new thiophene-based π-conjugated chromophores.

Solvent effects on Raman optical activity spectra calculated using the polarizable continuum model

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

Effective Time-Independent Calculations of Vibrational Resonance Raman Spectra of Isolated and Solvated Molecules Including Duschinsky and Herzberg-Teller Effects

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

Toward Ab Initio Anharmonic Vibrational Circular Dichroism Spectra in the Condensed Phase

A robust and effective time-independent route to the calculation of Resonance Raman spectra of large molecules in condensed phases with the inclusion of Duschinsky, Herzberg-Teller, anharmonic, and environmental effects.

Duschinsky, Herzberg-Teller, and Multiple Electronic Resonance Interferential Effects in Resonance Raman Spectra and Excitation Profiles. The Case of Pyrene.

Linear Response Theory and Electronic Transition Energies for a Fully Polarizable QM/Classical Hamiltonian

On the Calculation of Vibrational Frequencies for Molecules in Solution Beyond the Harmonic Approximation

The Optical Rotation of Methyloxirane in Aqueous Solution: A Never Ending Story?

Density-functional and electron correlated study of five linear birefringences--Kerr, Cotton-Mouton, Buckingham, Jones, and magnetoelectric--in gaseous benzene

An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane

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

Environmental effects on the spectroscopic properties of gallic acid: a combined classical and quantum mechanical study

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

Development of a Virtual Spectrometer for Chiroptical Spectroscopies: The Case of Nicotine

Computational study of conformational and chiroptical properties of (2R,3S,4R)-(+)-3,3',4,4',7-flavanpentol.

Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: Reaction field, cavity field and nonequilibrium effects

Toward an Accurate Modeling of Optical Rotation for Solvated Systems: Anharmonic Vibrational Contributions Coupled to the Polarizable Continuum Model

Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian

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

Vertical Electronic Excitations in Solution with the EOM-CCSD Method Combined with a Polarizable Explicit/Implicit Solvent Model

Modulation of the optical response of polyethylene films containing luminescent perylene chromophores

A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: general three-layer model, computational implementation and pilot applications

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

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

Density-functional-theory study of the electric-field-induced second harmonic generation (EFISHG) of push–pull phenylpolyenes in solution

Modeling the solvation of peptides. The case of (s)-N-acetylproline amide in liquid water

Density-functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase

Ultrafast resonance energy transfer in the umbelliferone-alizarin bichromophore

Conformational analysis of Gly-Ala-NHMe in D(2)O and DMSO solutions: a two-dimensional infrared spectroscopy study

Stereo-electronic, vibrational, and environmental contributions to polarizabilities of large molecular systems: a feasible anharmonic protocol

The electronic circular dichroism of nicotine in aqueous solution: a test case for continuum and mixed explicit-continuum solvation approaches

Polarizable QM/MM Approach with Fluctuating Charges and Fluctuating Dipoles: The QM/FQFμ Model

Towards the design of highly selective recognition sites into molecular imprinting polymers: A computational approach

A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule

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

Electronic transitions for a fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles: Linear and corrected linear response regimes

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

An integrated computational tool to model the broadening of the absorption bands of flexible dyes in solution: cationic chromophores as test cases

Toward the Supramolecular Structure of Collagen: A Molecular Dynamics Approach

Combination of Transient 2D-IR Experiments and Ab Initio Computations Sheds Light on the Formation of the Charge-Transfer State in Photoexcited Carbonyl Carotenoids