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List of works by Fabrizio Santoro

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

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

scientific article published on March 2016
Fully Integrated Approach to Compute Vibrationally Resolved Optical Spectra: From Small Molecules to Macrosystems

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

scientific article published in October 2012
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
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
Vibronically resolved electronic circular dichroism spectra of (R)-(+)-3-methylcyclopentanone: a theoretical study

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

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

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

scientific article published on 9 October 2013
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
Two-photon absorption circular dichroism: a new twist in nonlinear spectroscopy

scientific article published in March 2010
Theory for vibrationally resolved two-photon circular dichroism spectra. Application to (R)-(+)-3-methylcyclopentanone

scientific article published in April 2009
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
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
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
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
A tiny excited-state barrier can induce a multiexponential decay of the retinal chromophore: a quantum dynamics investigation

scientific article published in August 2005
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
Ab Initio Calculations of Absorption Spectra of Large Molecules in Solution: Coumarin C153

scientific article published on 01 January 2007
Barrierless photoisomerisation of the "simplest cyanine": joining computational and femtosecond optical spectroscopies to trace the full reaction path

scientific article published in October 2012
Vibrationally Resolved Absorption and Emission Spectra of Dithiophene in the Gas Phase and in Solution by First-Principle Quantum Mechanical Calculations

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

scientific article published on 12 July 2013
The excited electronic states of adenine-guanine stacked dimers in aqueous solution: a PCM/TD-DFT study

scientific article published on 27 March 2010
Going beyond the vertical approximation with time-dependent density functional theory

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

scientific article published on 30 August 2011
Two-photon absorption circular-linear dichroism on axial enantiomers

scientific article published on January 2010
Optical Properties of Diarylethenes with TD-DFT: 0–0 Energies, Fluorescence, Stokes Shifts, and Vibronic Shapes

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

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

scientific article published in January 2013
Femtosecond study on the isomerization dynamics of NK88. II. Excited-state dynamics

scientific article published in July 2006
Electronic circular dichroism in exciton-coupled dimers: vibronic spectra from a general all-coordinates quantum-dynamical approach

scientific article published on 15 April 2013
First Principles Studies of the Vibrationally Resolved Magnetic Circular Dichroism Spectra of Biphenylene

scientific article published on 15 February 2013
Amplification of Chirality in Monodisperse, Enantiopure Alleno-Acetylenic Oligomers

scientific article published on 01 March 2010
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
Femtosecond study on the isomerization dynamics of NK88. I. Ground-state dynamics after photoexcitation

scientific article published in July 2006
Disentangling vibronic and solvent broadening effects in the absorption spectra of coumarin derivatives for dye sensitized solar cells

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

scientific article published in January 2013
Excited-State Behavior of trans and cis Isomers of Stilbene and Stiff Stilbene: A TD-DFT Study

scientific article published on 01 November 2005
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
Quantum-Classical Calculation of Vibronic Spectra along a Reaction Path: The Case of the ECD of Easily Interconvertible Conformers with Opposite Chiral Responses

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

scientific article published on 03 May 2011
Revisiting Vertical Models To Simulate the Line Shape of Electronic Spectra Adopting Cartesian and Internal Coordinates

scientific article published on 14 September 2016

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