List of works - Fabrizio Santoro

A Combined Experimental-Computational Investigation to Uncover the Puzzling (Chiro-)optical Response of Pyridocyclophanes: One- and Two-Photon Spectra.

scientific article published on 14 July 2015

A Theoretical Study on the Factors Influencing Cyanine Photoisomerization: The Case of Thiacyanine in Gas Phase and in Methanol

scientific article published on 01 March 2005

A computational study of the vibrationally-resolved electronic circular dichroism spectra of single-chain transoid and cisoid oligothiophenes in chiral conformations

scientific article published on 01 August 2018

A tiny excited-state barrier can induce a multiexponential decay of the retinal chromophore: a quantum dynamics investigation

scientific article published in August 2005

Ab Initio Calculations of Absorption Spectra of Large Molecules in Solution: Coumarin C153

scientific article published on 01 January 2007

Ab Initio Prediction of the Emission Color in Phosphorescent Iridium(III) Complexes for OLEDs

scientific article published on 30 September 2008

Absorption and Emission Spectral Shapes of a Prototype Dye in Water by Combining Classical/Dynamical and Quantum/Static Approaches

scientific article published on 10 March 2015

Absorption spectrum of A-T DNA unraveled by quantum mechanical calculations in solution on the (dA)2 x (dT)2 tetramer

scientific article

Accurate steady-state and zero-time fluorescence spectra of large molecules in solution by a first-principle computational method

scientific article published on 4 December 2007

Adiabatic-Molecular Dynamics Generalized Vertical Hessian Approach: A Mixed Quantum Classical Method To Compute Electronic Spectra of Flexible Molecules in the Condensed Phase

scientific article published on 08 January 2020

Amplification of Chirality in Monodisperse, Enantiopure Alleno-Acetylenic Oligomers

scientific article published on 01 March 2010

An artificial molecular switch that mimics the visual pigment and completes its photocycle in picoseconds

scholarly article

Analysis of the Electronic Circular Dichroism Spectrum of (−)-[9](2,5)Pyridinophane

scientific article published on 24 September 2012

Barrierless photoisomerisation of the "simplest cyanine": joining computational and femtosecond optical spectroscopies to trace the full reaction path

scientific article published in October 2012

Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case

scientific article published in April 2008

Chemical Selectivity through Control of Excited-State Dynamics

article

Chirality Amplified: Long, Discrete Helicene Nanoribbons

scientific article published on 30 December 2020

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

Comparison of vertical and adiabatic harmonic approaches for the calculation of the vibrational structure of electronic spectra

scientific article published in October 2012

Complex excited dynamics around a plateau on a retinal-like potential surface: chaos, multi-exponential decays and quantum/classical differences

Computational Challenges in Simulating and Analyzing Experimental Linear and Nonlinear Circular Dichroism Spectra.R-(+)-1,1′-Bis(2-naphthol) as a Prototype Case

scientific article published on 05 January 2011

Computing the inhomogeneous broadening of electronic transitions in solution: a first-principle quantum mechanical approach

scientific article published on 30 August 2011

Controlling photochemistry via isotopomers and IR preexcitation

scientific article

Differences in Two-Photon and One-Photon Absorption Profiles Induced by Vibronic Coupling: The Case of Dioxaborine Heterocyclic Dye

scientific article published on 27 September 2011

Disentangling vibronic and solvent broadening effects in the absorption spectra of coumarin derivatives for dye sensitized solar cells.

scientific article

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

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 method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: the Qx band of porphyrin as a case study

scientific article published in June 2008

Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution

scientific article published in February 2007

Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution

scientific article published in May 2007

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

Electronic circular dichroism in exciton-coupled dimers: vibronic spectra from a general all-coordinates quantum-dynamical approach

scientific article published on 15 April 2013

Enantiomerically Pure Alleno-Acetylenic Macrocycles: Synthesis, Solid-State Structures, Chiroptical Properties, and Electron Localization Function Analysis

scientific article published on 01 August 2010

Erratum: Harmonic Models in Cartesian and Internal Coordinates to Simulate the Absorption Spectra of Carotenoids at Finite Temperatures

scientific article published on 23 July 2014

Excitation Dynamics in Hetero-bichromophoric Calixarene Systems.

scientific article published on 12 February 2016

Excited states decay of the A-T DNA: A PCM/TD-DFT study in aqueous solution of the (9-methyl-adenine)(2).(1-methyl-thymine)(2) stacked tetramer

scientific article published in October 2009

Excited-State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods

scientific article published on 06 February 2021

Excited-State Behavior of trans and cis Isomers of Stilbene and Stiff Stilbene: A TD-DFT Study

scientific article published on 01 November 2005

Excitonic Model for Strongly Coupled Multichromophoric Systems: The Electronic Circular Dichroism Spectra of Guanine Quadruplexes as Test Cases

scientific article published on 30 December 2020

Femtosecond study on the isomerization dynamics of NK88. I. Ground-state dynamics after photoexcitation

scientific article

Femtosecond study on the isomerization dynamics of NK88. II. Excited-state dynamics

scientific article

First Principles Studies of the Vibrationally Resolved Magnetic Circular Dichroism Spectra of Biphenylene

scientific article published on 15 February 2013

Fragment Diabatization Linear Vibronic Coupling Model for Quantum Dynamics of Multichromophoric Systems: Population of the Charge-Transfer State in the Photoexcited Guanine–Cytosine Pair

scientific article published on 16 July 2021

Fully Integrated Approach to Compute Vibrationally Resolved Optical Spectra: From Small Molecules to Macrosystems

article

Going beyond the vertical approximation with time-dependent density functional theory

Harmonic Models in Cartesian and Internal Coordinates to Simulate the Absorption Spectra of Carotenoids at Finite Temperatures

scientific article published on 9 October 2013

Hierarchical transformation of Hamiltonians with linear and quadratic couplings for nonadiabatic quantum dynamics: Application to the ππ/nπ internal conversion in thymine

scientific article published on 01 June 2012

High-Resolution Absorption and Electronic Circular Dichroism Spectra of (R)-(+)-1-Phenylethanol. Confident Interpretation Based on the Synergy between Experiments and Computations

scientific article published on 14 December 2017

How the Interplay among Conformational Disorder, Solvation, Local, and Charge-Transfer Excitations Affects the Absorption Spectrum and Photoinduced Dynamics of Perylene Diimide Dimers: A Molecular Dynamics/Quantum Vibronic Approach

scientific article published on 04 April 2022

In vivo absorption spectra of the two stable states of the Euglena photoreceptor photocycle

scientific article

Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations.

scholarly article

Insights for an Accurate Comparison of Computational Data to Experimental Absorption and Emission Spectra: Beyond the Vertical Transition Approximation.

scientific article published on 7 March 2013

Intermolecular exciton coupling and vibronic effects in solid-state circular dichroism: a case study

scientific article published in January 2013

Mixed Quantum/Classical Method for Nonadiabatic Quantum Dynamics in Explicit Solvent Models: The ππ/nπ Decay of Thymine in Water as a Test Case

scientific article published on 5 December 2017

Modeling Solvent Broadening on the Vibronic Spectra of a Series of Coumarin Dyes. From Implicit to Explicit Solvent Models.

scientific article published on 24 November 2015

Nonadiabatic Vibrational Resonance Raman Spectra from Quantum Dynamics Propagations with LVC Models. Application to Thymine

scientific article published in 2022

On the controversial nature of the 1 1B(u) and 2 1B(u) states of trans-stilbene: the n-electron valence state perturbation theory approach.

scientific article published in May 2009

Optical Properties of Diarylethenes with TD-DFT: 0–0 Energies, Fluorescence, Stokes Shifts, and Vibronic Shapes

Optical absorption and magnetic circular dichroism spectra of thiouracils: a quantum mechanical study in solution.

scientific article published on 26 July 2017

Quantum Dynamics of Ultrafast Photoinduced Processes in Biological Molecules

Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases.

scientific article published on March 2016

Quantum dynamics of the ultrafast pi pi/n pi population transfer in uracil and 5-fluoro-uracil in water and acetonitrile

scientific article published in October 2009

Quantum dynamics of the ππ/nπ decay of the epigenetic nucleobase 1,5-dimethyl-cytosine in the gas phase

scientific article published on 14 November 2020

Quantum-Classical Calculation of Vibronic Spectra along a Reaction Path: The Case of the ECD of Easily Interconvertible Conformers with Opposite Chiral Responses

article

Quantum-Classical Calculation of the Absorption and Emission Spectral Shapes of Oligothiophenes at Low and Room Temperature by First-Principle Calculations

scientific article published on 08 August 2014

Quantum-classical effective-modes dynamics of the pipi* --> npi* decay in 9H-adenine. A quadratic vibronic coupling model.

scientific article published in January 2013

Relative Stability of the La and Lb Excited States in Adenine and Guanine: Direct Evidence from TD-DFT Calculations of MCD Spectra

article

Revisiting Vertical Models To Simulate the Line Shape of Electronic Spectra Adopting Cartesian and Internal Coordinates

scientific article published on 14 September 2016

Solvent Effect on the Singlet Excited-State Lifetimes of Nucleic Acid Bases: A Computational Study of 5-Fluorouracil and Uracil in Acetonitrile and Water

scientific article published on 01 December 2006

TD-DFT investigation of the magnetic circular dichroism spectra of some purine and pyrimidine bases of nucleic acids.

scientific article published on 20 February 2015

The Interplay between ππ/nπ Excited States in Gas-Phase Thymine: A Quantum Dynamical Study

scientific article published on 03 May 2011

The decay from the dark npi* excited state in uracil: an integrated CASPT2/CASSCF and PCM/TD-DFT study in the gas phase and in water

scientific article published on 14 August 2008

The excited electronic states of adenine-guanine stacked dimers in aqueous solution: a PCM/TD-DFT study

scientific article published on 27 March 2010

The lineshape of the electronic spectrum of the green fluorescent protein chromophore, part I: gas phase

scientific article published in September 2014

The lineshape of the electronic spectrum of the green fluorescent protein chromophore, part II: solution phase

scientific article published on 18 September 2014

The role of chlorine position in the electronic circular dichroism of chlorophenyl-ethanol investigated by vibronic calculations

scientific article published on 23 May 2020

The role of intramolecular charge transfer and symmetry breaking in the photophysics of pyrrolo[3,2-b]pyrrole-dione

scientific article published on 01 August 2018

The shape of the electronic circular dichroism spectrum of (2,6-dimethylphenyl)(phenyl)methanol: interplay between conformational equilibria and vibronic effects.

scientific article published on 29 November 2017

Theoretical investigation of the broad one-photon absorption line-shape of a flexible symmetric carbazole derivative

scientific article published on 01 August 2016

Theory for vibrationally resolved two-photon circular dichroism spectra. Application to (R)-(+)-3-methylcyclopentanone

scientific article published in April 2009

Toward a general mixed quantum/classical method for the calculation of the vibronic ECD of a flexible dye molecule with different stable conformers: Revisiting the case of 2,2,2-trifluoro-anthrylethanol

scientific article published on 16 April 2018

Tracking the excited-state time evolution of the visual pigment with multiconfigurational quantum chemistry

scholarly article

Two-photon absorption circular dichroism: a new twist in nonlinear spectroscopy

scientific article published in March 2010

Two-photon absorption circular-linear dichroism on axial enantiomers

scientific article published on January 2010

UV Absorption and Magnetic Circular Dichroism Spectra of Purine, Adenine, and Guanine: A Coupled Cluster Study in Vacuo and in Aqueous Solution

scientific article published on 03 January 2019

Ultrafast resonance energy transfer in the umbelliferone-alizarin bichromophore

scientific article

Unveiling Excited-State Chirality of Binaphthols by Femtosecond Circular Dichroism and Quantum Chemical Calculations

scientific article published on 09 July 2019

Vibrationally Resolved Absorption and Emission Spectra of Dithiophene in the Gas Phase and in Solution by First-Principle Quantum Mechanical Calculations

article

Vibrationally resolved circular dichroism spectra of a molecule with isotopically engendered chirality

scientific article published on 08 February 2012

Vibronic Coupling Dominates the Electronic Circular Dichroism of the Benzene Chromophore 1Lb band

scientific article published on 12 July 2013

Vibronic Coupling Explains the Different Shape of Electronic Circular Dichroism and of Circularly Polarized Luminescence Spectra of Hexahelicenes

scientific article published on 11 May 2016

Vibronic Spectra of π-Conjugated Systems with a Multitude of Coupled States: A Protocol Based on Linear Vibronic Coupling Models and Quantum Dynamics Tested on Hexahelicene

scientific article published on 19 February 2021

Vibronic model for the quantum dynamical study of the competition between bright and charge-transfer excited states in single-strand polynucleotides: the adenine dimer case

scientific article published in December 2009

Vibronically resolved electronic circular dichroism spectra of (R)-(+)-3-methylcyclopentanone: a theoretical study

scientific article

List of works by Fabrizio Santoro

A Combined Experimental-Computational Investigation to Uncover the Puzzling (Chiro-)optical Response of Pyridocyclophanes: One- and Two-Photon Spectra.

A Theoretical Study on the Factors Influencing Cyanine Photoisomerization: The Case of Thiacyanine in Gas Phase and in Methanol

A computational study of the vibrationally-resolved electronic circular dichroism spectra of single-chain transoid and cisoid oligothiophenes in chiral conformations

A tiny excited-state barrier can induce a multiexponential decay of the retinal chromophore: a quantum dynamics investigation

Ab Initio Calculations of Absorption Spectra of Large Molecules in Solution: Coumarin C153

Ab Initio Prediction of the Emission Color in Phosphorescent Iridium(III) Complexes for OLEDs

Absorption and Emission Spectral Shapes of a Prototype Dye in Water by Combining Classical/Dynamical and Quantum/Static Approaches

Absorption spectrum of A-T DNA unraveled by quantum mechanical calculations in solution on the (dA)2 x (dT)2 tetramer

Accurate steady-state and zero-time fluorescence spectra of large molecules in solution by a first-principle computational method

Adiabatic-Molecular Dynamics Generalized Vertical Hessian Approach: A Mixed Quantum Classical Method To Compute Electronic Spectra of Flexible Molecules in the Condensed Phase

Amplification of Chirality in Monodisperse, Enantiopure Alleno-Acetylenic Oligomers

An artificial molecular switch that mimics the visual pigment and completes its photocycle in picoseconds

Analysis of the Electronic Circular Dichroism Spectrum of (−)-[9](2,5)Pyridinophane

Barrierless photoisomerisation of the "simplest cyanine": joining computational and femtosecond optical spectroscopies to trace the full reaction path

Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case

Chemical Selectivity through Control of Excited-State Dynamics

Chirality Amplified: Long, Discrete Helicene Nanoribbons

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

Comparison of vertical and adiabatic harmonic approaches for the calculation of the vibrational structure of electronic spectra

Complex excited dynamics around a plateau on a retinal-like potential surface: chaos, multi-exponential decays and quantum/classical differences

Computational Challenges in Simulating and Analyzing Experimental Linear and Nonlinear Circular Dichroism Spectra.R-(+)-1,1′-Bis(2-naphthol) as a Prototype Case

Computing the inhomogeneous broadening of electronic transitions in solution: a first-principle quantum mechanical approach

Controlling photochemistry via isotopomers and IR preexcitation

Differences in Two-Photon and One-Photon Absorption Profiles Induced by Vibronic Coupling: The Case of Dioxaborine Heterocyclic Dye

Disentangling vibronic and solvent broadening effects in the absorption spectra of coumarin derivatives for dye sensitized solar cells.

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

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

Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: the Qx band of porphyrin as a case study

Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution

Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution

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

Electronic circular dichroism in exciton-coupled dimers: vibronic spectra from a general all-coordinates quantum-dynamical approach

Enantiomerically Pure Alleno-Acetylenic Macrocycles: Synthesis, Solid-State Structures, Chiroptical Properties, and Electron Localization Function Analysis

Erratum: Harmonic Models in Cartesian and Internal Coordinates to Simulate the Absorption Spectra of Carotenoids at Finite Temperatures

Excitation Dynamics in Hetero-bichromophoric Calixarene Systems.

Excited states decay of the A-T DNA: A PCM/TD-DFT study in aqueous solution of the (9-methyl-adenine)(2).(1-methyl-thymine)(2) stacked tetramer

Excited-State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods

Excited-State Behavior of trans and cis Isomers of Stilbene and Stiff Stilbene: A TD-DFT Study

Excitonic Model for Strongly Coupled Multichromophoric Systems: The Electronic Circular Dichroism Spectra of Guanine Quadruplexes as Test Cases

Femtosecond study on the isomerization dynamics of NK88. I. Ground-state dynamics after photoexcitation

Femtosecond study on the isomerization dynamics of NK88. II. Excited-state dynamics

First Principles Studies of the Vibrationally Resolved Magnetic Circular Dichroism Spectra of Biphenylene

Fragment Diabatization Linear Vibronic Coupling Model for Quantum Dynamics of Multichromophoric Systems: Population of the Charge-Transfer State in the Photoexcited Guanine–Cytosine Pair

Fully Integrated Approach to Compute Vibrationally Resolved Optical Spectra: From Small Molecules to Macrosystems

Going beyond the vertical approximation with time-dependent density functional theory

Harmonic Models in Cartesian and Internal Coordinates to Simulate the Absorption Spectra of Carotenoids at Finite Temperatures

Hierarchical transformation of Hamiltonians with linear and quadratic couplings for nonadiabatic quantum dynamics: Application to the ππ*/nπ* internal conversion in thymine

High-Resolution Absorption and Electronic Circular Dichroism Spectra of (R)-(+)-1-Phenylethanol. Confident Interpretation Based on the Synergy between Experiments and Computations

How the Interplay among Conformational Disorder, Solvation, Local, and Charge-Transfer Excitations Affects the Absorption Spectrum and Photoinduced Dynamics of Perylene Diimide Dimers: A Molecular Dynamics/Quantum Vibronic Approach

In vivo absorption spectra of the two stable states of the Euglena photoreceptor photocycle

Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations.

Insights for an Accurate Comparison of Computational Data to Experimental Absorption and Emission Spectra: Beyond the Vertical Transition Approximation.

Intermolecular exciton coupling and vibronic effects in solid-state circular dichroism: a case study

Mixed Quantum/Classical Method for Nonadiabatic Quantum Dynamics in Explicit Solvent Models: The ππ*/nπ* Decay of Thymine in Water as a Test Case

Modeling Solvent Broadening on the Vibronic Spectra of a Series of Coumarin Dyes. From Implicit to Explicit Solvent Models.

Nonadiabatic Vibrational Resonance Raman Spectra from Quantum Dynamics Propagations with LVC Models. Application to Thymine

On the controversial nature of the 1 1B(u) and 2 1B(u) states of trans-stilbene: the n-electron valence state perturbation theory approach.

Optical Properties of Diarylethenes with TD-DFT: 0–0 Energies, Fluorescence, Stokes Shifts, and Vibronic Shapes

Optical absorption and magnetic circular dichroism spectra of thiouracils: a quantum mechanical study in solution.

Quantum Dynamics of Ultrafast Photoinduced Processes in Biological Molecules

Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases.

Quantum dynamics of the ultrafast pi pi*/n pi* population transfer in uracil and 5-fluoro-uracil in water and acetonitrile

Quantum dynamics of the ππ*/nπ* decay of the epigenetic nucleobase 1,5-dimethyl-cytosine in the gas phase

Quantum-Classical Calculation of Vibronic Spectra along a Reaction Path: The Case of the ECD of Easily Interconvertible Conformers with Opposite Chiral Responses

Quantum-Classical Calculation of the Absorption and Emission Spectral Shapes of Oligothiophenes at Low and Room Temperature by First-Principle Calculations

Quantum-classical effective-modes dynamics of the pipi* --> npi* decay in 9H-adenine. A quadratic vibronic coupling model.

Relative Stability of the La and Lb Excited States in Adenine and Guanine: Direct Evidence from TD-DFT Calculations of MCD Spectra

Revisiting Vertical Models To Simulate the Line Shape of Electronic Spectra Adopting Cartesian and Internal Coordinates

Solvent Effect on the Singlet Excited-State Lifetimes of Nucleic Acid Bases: A Computational Study of 5-Fluorouracil and Uracil in Acetonitrile and Water

TD-DFT investigation of the magnetic circular dichroism spectra of some purine and pyrimidine bases of nucleic acids.

The Interplay between ππ*/nπ* Excited States in Gas-Phase Thymine: A Quantum Dynamical Study

The decay from the dark npi* excited state in uracil: an integrated CASPT2/CASSCF and PCM/TD-DFT study in the gas phase and in water

The excited electronic states of adenine-guanine stacked dimers in aqueous solution: a PCM/TD-DFT study

The lineshape of the electronic spectrum of the green fluorescent protein chromophore, part I: gas phase

The lineshape of the electronic spectrum of the green fluorescent protein chromophore, part II: solution phase

The role of chlorine position in the electronic circular dichroism of chlorophenyl-ethanol investigated by vibronic calculations

The role of intramolecular charge transfer and symmetry breaking in the photophysics of pyrrolo[3,2-b]pyrrole-dione

The shape of the electronic circular dichroism spectrum of (2,6-dimethylphenyl)(phenyl)methanol: interplay between conformational equilibria and vibronic effects.

Theoretical investigation of the broad one-photon absorption line-shape of a flexible symmetric carbazole derivative

Hierarchical transformation of Hamiltonians with linear and quadratic couplings for nonadiabatic quantum dynamics: Application to the ππ/nπ internal conversion in thymine

Mixed Quantum/Classical Method for Nonadiabatic Quantum Dynamics in Explicit Solvent Models: The ππ/nπ Decay of Thymine in Water as a Test Case

Quantum dynamics of the ultrafast pi pi/n pi population transfer in uracil and 5-fluoro-uracil in water and acetonitrile

Quantum dynamics of the ππ/nπ decay of the epigenetic nucleobase 1,5-dimethyl-cytosine in the gas phase

The Interplay between ππ/nπ Excited States in Gas-Phase Thymine: A Quantum Dynamical Study