List of works - Chiara Cappelli

A 4,4'-bis(2-benzoxazolyl)stilbene luminescent probe: assessment of aggregate formation through photophysics experiments and quantum-chemical calculations

article

A General Route to Include Pauli Repulsion and Quantum Dispersion Effects in QM/MM Approaches.

scientific article published on 12 September 2017

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

A classical picture of subnanometer junctions: an atomistic Drude approach to nanoplasmonics

scientific article published on 01 March 2019

A combined experimental and theoretical study of optical rotatory dispersion for (R)-glycidyl methyl ether in aqueous solution

scientific article published on 01 February 2019

A computational study of some electric and magnetic properties of gaseous BF3 and BCl3

scientific article published on 01 September 2005

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

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

Ab initio study of the magneto-optical rotation of diastereoisomers

scientific article published in February 2008

Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach

scientific article published on 21 February 2022

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

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

scientific article published on October 2013

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

scientific article published on 11 October 2012

Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds

scientific article published in August 2013

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

article

Calculation of IR Spectra with a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating Dipoles

scientific article published on 06 September 2019

Calculation of Linear and Non-linear Electric Response Properties of Systems in Aqueous Solution: A Polarizable Quantum/Classical Approach with Quantum Repulsion Effects

scientific article published on 15 October 2020

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

Characterization of Supramolecular Polyphenol−Chromium(III) Clusters by Molecular Dynamics Simulations

scientific article published in July 2006

Cobalt complexes able to bind dioxygen: Thermodynamic studies and DFT calculations

scholarly article by Chiara Cappelli et al published June 2014 in Inorganica Chimica Acta

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

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

scientific article

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

scientific article

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

scientific article

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

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

scientific article published in June 2005

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

Development of a virtual spectrometer for chiroptical spectroscopies: the case of nicotine

scientific article published on 16 July 2013

Dichroic properties of bis(benzoxazolyl)stilbene and bis(benzoxazolyl)thiophene dispersed into oriented polyethylene films: a combined experimental and density functional theory approach.

scientific article published in February 2006

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

Effect of lactate, glycine, and citrate on the kinetics of montmorillonite dissolution

scholarly article in American Mineralogist, vol. 96 no. 5-6, May 2011

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

Effective time-independent studies on resonance Raman spectroscopy of trans-stilbene including the Duschinsky effect

Effective yet reliable computation of hyperfine coupling constants in solution by a QM/MM approach: Interplay between electrostatics and non-electrostatic effects

scientific article published on 01 March 2019

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

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

scientific article

Erratum: “Density-functional and electron correlated study of five linear birefringences—Kerr, Cotton–Mouton, Buckingham, Jones and magnetoelectric—in gaseous benzene” [J. Chem. Phys. 121, 8814 (2004)]; “Density-functional study of electr

scholarly article published in Journal of Chemical Physics

Evolution of Bonding during the Insertion of Anionic Ibuprofen into Model Cell Membranes

scientific article published on 17 December 2019

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

Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions

scientific article published on 17 June 2019

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

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

scientific article published on 06 July 2012

In Situ Observation of Biotite Dissolution at pH 1 Using Advanced Optical Microscopy

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

article

Interplay between conformational and solvent effects in UV-visible absorption spectra: curcumin tautomers as a case study

scientific article published on 01 July 2019

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

scientific article published on 4 October 2012

Modeling solvent effects on chiroptical properties

article

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

scientific article

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

article

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

scientific article published on 5 March 2008

Molecular properties in solution described with a continuum solvation model

article

Molecular spectroscopy of aqueous solutions: a theoretical perspective

scientific article published on 03 August 2020

Multilevel Density Functional Theory

scientific article published on 15 January 2021

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

article

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

scientific article

Polarizable Embedding Approach for the Analytical Calculation of Raman and Raman Optical Activity Spectra of Solvated Systems.

scientific article

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

scientific article published on 29 March 2019

Properties and Spectroscopies

Properties of Excited States of Molecules in Solution Described with Continuum Solvation Models

scholarly article published 2009

Quantum Confinement Effects on Solvatochromic Shifts of Molecular Solutes

scientific article published on 19 September 2019

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

scientific article published in October 2005

Quantum Mechanics/Fluctuating Charge Protocol to Compute Solvatochromic Shifts

scientific article published on 08 October 2021

Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study

scientific article published on 11 December 2020

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

scientific article published in March 2006

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

scientific article published in June 2014

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

scientific article published on 7 March 2013

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

Theory and algorithms for chiroptical properties and spectroscopies of aqueous systems

scientific article published on 12 October 2020

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

scientific article published on 21 June 2012

Toward a Quantum-Mechanical Description of 2D-IR Spectra of Solvated Systems: The Vibrational Mode Coupling within A Polarizable Continuum Model

article

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

Toward the Supramolecular Structure of Collagen: A Molecular Dynamics Approach

scientific article published in June 2005

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

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

scientific article published in July 2006

Ultrafast resonance energy transfer in the umbelliferone-alizarin bichromophore

scientific article

Understanding the interplay between the solvent and nuclear rearrangements in the negative solvatochromism of a push-pull flexible quinolinium cation

scientific article published on 30 November 2017

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

scientific article

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 Chiara Cappelli

A 4,4'-bis(2-benzoxazolyl)stilbene luminescent probe: assessment of aggregate formation through photophysics experiments and quantum-chemical calculations

A General Route to Include Pauli Repulsion and Quantum Dispersion Effects in QM/MM Approaches.

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

A classical picture of subnanometer junctions: an atomistic Drude approach to nanoplasmonics

A combined experimental and theoretical study of optical rotatory dispersion for (R)-glycidyl methyl ether in aqueous solution

A computational study of some electric and magnetic properties of gaseous BF3 and BCl3

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

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.

Ab initio study of the magneto-optical rotation of diastereoisomers

Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach

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

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

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

Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds

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

Calculation of IR Spectra with a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating Dipoles

Calculation of Linear and Non-linear Electric Response Properties of Systems in Aqueous Solution: A Polarizable Quantum/Classical Approach with Quantum Repulsion Effects

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

Characterization of Supramolecular Polyphenol−Chromium(III) Clusters by Molecular Dynamics Simulations

Cobalt complexes able to bind dioxygen: Thermodynamic studies and DFT calculations

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

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

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

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

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

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

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

Development of a virtual spectrometer for chiroptical spectroscopies: the case of nicotine

Dichroic properties of bis(benzoxazolyl)stilbene and bis(benzoxazolyl)thiophene dispersed into oriented polyethylene films: a combined experimental and density functional theory approach.

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

Effect of lactate, glycine, and citrate on the kinetics of montmorillonite dissolution

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

Effective time-independent studies on resonance Raman spectroscopy of trans-stilbene including the Duschinsky effect

Effective yet reliable computation of hyperfine coupling constants in solution by a QM/MM approach: Interplay between electrostatics and non-electrostatic effects

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

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

Erratum: “Density-functional and electron correlated study of five linear birefringences—Kerr, Cotton–Mouton, Buckingham, Jones and magnetoelectric—in gaseous benzene” [J. Chem. Phys. 121, 8814 (2004)]; “Density-functional study of electr

Evolution of Bonding during the Insertion of Anionic Ibuprofen into Model Cell Membranes

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

Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions

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

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

In Situ Observation of Biotite Dissolution at pH 1 Using Advanced Optical Microscopy

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

Interplay between conformational and solvent effects in UV-visible absorption spectra: curcumin tautomers as a case study

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

Modeling solvent effects on chiroptical properties

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

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

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

Molecular properties in solution described with a continuum solvation model

Molecular spectroscopy of aqueous solutions: a theoretical perspective

Multilevel Density Functional Theory

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

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

Polarizable Embedding Approach for the Analytical Calculation of Raman and Raman Optical Activity Spectra of Solvated Systems.

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

Properties and Spectroscopies

Properties of Excited States of Molecules in Solution Described with Continuum Solvation Models

Quantum Confinement Effects on Solvatochromic Shifts of Molecular Solutes

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

Quantum Mechanics/Fluctuating Charge Protocol to Compute Solvatochromic Shifts

Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study

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

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

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

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

Theory and algorithms for chiroptical properties and spectroscopies of aqueous systems

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

Toward a Quantum-Mechanical Description of 2D-IR Spectra of Solvated Systems: The Vibrational Mode Coupling within A Polarizable Continuum Model

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

Toward the Supramolecular Structure of Collagen: A Molecular Dynamics Approach

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

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

Ultrafast resonance energy transfer in the umbelliferone-alizarin bichromophore