F. Santoro

发表

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

M. Samoć, I. Sakellari, D. Gray, 2018, Physical chemistry chemical physics : PCCP.

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

V. Barone, R. Improta, J. Bloino, 2007, The Journal of chemical physics.

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

R. Improta, L. Blancafort, F. Santoro, 2016, Chemical reviews.

Coupled cluster study of the x-ray absorption spectra of formaldehyde derivatives at the oxygen, carbon, and fluorine K-edges

Javier Cerezo, S. Coriani, F. D. de Groot, 2019, The Journal of Chemical Physics.

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

C. Hättig, S. Coriani, F. Santoro, 2018, Journal of chemical theory and computation.

The Intriguing Case of the One‐Photon and Two‐Photon Absorption of a Prototypical Symmetric Squaraine: Comparison of TDDFT and Wave‐Function Methods

A. Ferretti, Javier Cerezo, S. Coriani, 2019, ChemPhotoChem.

Vibronic coupling in electronic transitions with significant Duschinsky effect

G. Re, A. Peluso, F. Santoro, 1997 .

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

R. Improta, S. Coriani, P. Norman, 2014, The journal of physical chemistry letters.

A Fermi Golden Rule, Liouville-space approach to the study of intramolecular electron transfer rate in solution

F. Santoro, A. Lami, 1997 .

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

Javier Cerezo, D. Jacquemin, A. Perrier, 2014, Journal of chemical theory and computation.

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

D. Jacquemin, F. Santoro, 2016 .

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

G. Pescitelli, Daniele Padula, F. Santoro, 2013, Physical chemistry chemical physics : PCCP.

Quantum-classical calculation of the absorption and emission spectral shapes of oligothiophenes at low and room temperature by first-principle calculations.

R. Improta, F. Santoro, F. J. A. Ferrer, 2014, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

R. Improta, F. Santoro, E. Stendardo, 2012, Journal of chemical theory and computation.

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

Javier Cerezo, G. Pescitelli, Daniele Padula, 2017, Physical chemistry chemical physics : PCCP.

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

R. Improta, S. Coriani, P. Norman, 2015, The journal of physical chemistry. A.

Origin of Chiroptic Amplification in Perylene-Diimide Helicenes

C. Nuckolls, F. Santoro, F. A. Avila Ferrer, 2021, The Journal of Physical Chemistry C.

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

K. Ruud, Xian Zhao, F. Santoro, 2013, Journal of chemical theory and computation.

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

C. Toro, A. Rizzo, F. Hernández, 2010, Chemistry.

Enantiomerically pure alleno-acetylenic macrocycles: synthesis, solid-state structures, chiroptical properties, and electron localization function analysis.

Ana G. Petrovic, F. Diederich, N. Berova, 2010, Chemistry.

Amplification of chirality in monodisperse, enantiopure alleno-acetylenic oligomers.

Ana G. Petrovic, F. Diederich, N. Berova, 2010, Angewandte Chemie.

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

R. Improta, S. Coriani, P. Norman, 2017, Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology.

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.

G. Prampolini, Javier Cerezo, G. Mazzeo, 2018, Chirality.

Vibronic approach to the calculation of the decay rate of the photoexcited charge-transfer state of Guanine–Cytosine stacked dimer in water solution

R. Improta, Javier Cerezo, L. Martínez-Fernández, 2016, Theoretical Chemistry Accounts.

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

J. Zúñiga, A. Requena, Javier Cerezo, 2013, Journal of chemical theory and computation.

Comparison of the results of a mean-field mixed quantum/classical method with full quantum predictions for nonadiabatic dynamics: application to the $$\pi \pi ^*/n\pi ^*$$ππ∗/nπ∗ decay of thymine

R. Improta, Javier Cerezo, Xian Zhao, 2018 .

Quantum and Semiclassical Dynamics

F. Santoro, 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.

R. Improta, F. Santoro, James A. Green, 2021, Journal of chemical theory and computation.

Nucleic Acids as a Playground for the Computational Study of the Photophysics and Photochemistry of Multichromophore Assemblies.

R. Improta, F. Santoro, Lara Martínez Fernández, 2022, Accounts of chemical research.

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

F. Santoro, Daniel Aranda, 2020, Chirality.

Excitation Dynamics in Hetero-bichromophoric Calixarene Systems.

F. Sansone, C. Cappelli, F. Terenziani, 2016, Chemphyschem : a European journal of chemical physics and physical chemistry.

Combination of transient 2D-IR experiments and ab initio computations sheds light on the formation of the charge-transfer state in photoexcited carbonyl carotenoids.

C. Cappelli, R. Righini, F. Santoro, 2014, The journal of physical chemistry. B.

The excited state behavior of cytosine in the gas phase: A TD-DFT study

R. Improta, F. Santoro, F. J. A. Ferrer, 2014 .

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

V. Barone, C. Cappelli, F. Santoro, 2011, Journal of chemical theory and computation.

Vibronically-induced change in the chiral response of molecules revealed by electronic circular dichroism spectroscopy

Yi Luo, Xian Zhao, A. Rizzo, 2008 .

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

V. Barone, R. Improta, F. Santoro, 2007, Proceedings of the National Academy of Sciences.

Time dependent DFT investigation on the two lowest 1Bu states of the trans isomer of stilbene and stiff-stilbenes

R. Improta, E. Papastathopoulos, G. Gerber, 2004 .

Teaching lasers to twist molecules

G. Gerber, G. Vogt, G. Krampert, 2004 .

Distinct helical molecular orbitals through conformational lock.

J. Gierschner, J. Alonso-Gómez, Liangxuan Wang, 2020, Chemistry.

Time- and frequency-resolved spontaneous emission: Theory and application to the NO2 X̃ 2A′/Ã 2A′ conical intersection

C. Petrongolo, F. Santoro, A. Lami, 2000 .

A simple dimeric model accounts for the vibronic ECD spectra of chiral polythiophenes in their aggregated states

G. Pescitelli, Daniele Padula, F. Santoro, 2016 .

On the energy dependence of the hyperfine interaction in excited states of NO2

J. Xin, C. Petrongolo, S. Reid, 2001 .

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

V. Barone, Xian Zhao, A. Rizzo, 2008, The journal of physical chemistry. A.

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

Alexander C. Paul, H. Koch, R. Improta, 2020, Journal of chemical theory and computation.

FCclasses3: Vibrationally‐resolved spectra simulated at the edge of the harmonic approximation

Javier Cerezo, F. Santoro, J. Cerezo, 2022, J. Comput. Chem..

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

R. Improta, Javier Cerezo, Meishan Wang, 2022, The journal of physical chemistry. A.

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

Yi Luo, V. Barone, Xian Zhao, 2009, The journal of physical chemistry. A.

Time‐dependent and time‐independent approaches for the computation of absorption spectra of Uracil derivatives in solution

V. Barone, R. Improta, F. Santoro, 2010 .

Ab initio prediction of the emission color in phosphorescent iridium(III) complexes for OLEDs.

V. Barone, F. De Angelis, F. Santoro, 2008, The journal of physical chemistry. B.

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.

R. Improta, M. Reguero, F. Santoro, 2008, The journal of physical chemistry. B.

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

V. Barone, R. Improta, F. Santoro, 2007, The journal of physical chemistry. B.

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

V. Barone, R. Improta, F. Santoro, 2007, The Journal of chemical physics.

Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water.

V. Barone, R. Improta, T. Gustavsson, 2006, Journal of the American Chemical Society.

Lanczos calculation of the X˜2A1/A˜2B2 nonadiabatic Franck-Condon absorption spectrum of NO2

C. Petrongolo, F. Santoro, 2000 .

Chirality Amplified: Long, Discrete Helicene Nanoribbons.

M. Steigerwald, C. Nuckolls, F. Santoro, 2020, Journal of the American Chemical Society.

Effect of the Thermal Fluctuations of the Photophysics of GC and CG DNA Steps: A Computational Dynamical Study.

R. Improta, L. Esposito, L. Martínez-Fernández, 2022, The journal of physical chemistry. B.

Combined use of three forms of chiroptical spectroscopies in the study of the absolute configuration and conformational properties of 3-phenylcyclopentanone, 3-phenylcyclohexanone, and 3-phenylcycloheptanone

G. Mazzeo, G. Longhi, S. Abbate, 2013 .

Vibronic coupling dominates the electronic circular dichroism of the benzene chromophore ¹L(b) band.

V. Barone, L. Di Bari, A. Rizzo, 2013, The Journal of organic chemistry.

Quantum and semiclassical dynamical studies of nonadiabatic processes in solution: achievements and perspectives.

R. Improta, Javier Cerezo, L. Martínez-Fernández, 2021, Physical chemistry chemical physics : PCCP.

Analysis of the electronic circular dichroism spectrum of (-)-[9](2,5)Pyridinophane.

L. Di Bari, A. Rizzo, Daniele Padula, 2012, Chirality.

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

N. Ferré, M. Olivucci, F. Santoro, 2007, Proceedings of the National Academy of Sciences.

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

G. Prampolini, Javier Cerezo, F. Santoro, 2015, Journal of chemical theory and computation.

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

Javier Cerezo, F. Santoro, F. A. Avila Ferrer, 2015, Physical chemistry chemical physics : PCCP.

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

V. Barone, R. Improta, N. Ernsting, 2012, Physical chemistry chemical physics : PCCP.

General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra

Vincenzo Barone, Fabrizio Santoro, Julien Bloino, 2010 .

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

Vincenzo Barone, Fabrizio Santoro, Julien Bloino, 2009, Journal of chemical theory and computation.

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

Javier Cerezo, G. Pescitelli, J. Soto, 2018, Physical chemistry chemical physics : PCCP.

Excited-state behavior of trans and cis isomers of stilbene and stiff stilbene: a TD-DFT study.

R. Improta, F. Santoro, 2005, The journal of physical chemistry. A.

Computational challenges in simulating and analyzing experimental linear and nonlinear circular dichroism spectra. R-(+)-1,1'-bis(2-naphthol) as a prototype case.

C. Toro, Xian Zhao, A. Rizzo, 2011, The journal of physical chemistry. B.

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

D. Picconi, G. Pescitelli, Daniele Padula, 2013, The journal of physical chemistry. A.

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

U. Boesl, A. Kartouzian, F. Santoro, 2018, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

R. Improta, G. Gerber, G. Vogt, 2006, The Journal of chemical physics.

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

R. Improta, G. Gerber, G. Vogt, 2006, The Journal of chemical physics.

Electronic spectroscopy of a solvatochromic dye in water: comparison of static cluster/implicit and dynamical/explicit solvent models on structures and energies

R. Improta, N. Rega, Javier Cerezo, 2016, Theoretical Chemistry Accounts.

Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches.

R. Improta, N. Rega, Javier Cerezo, 2015, The journal of physical chemistry. A.

First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening

R. Improta, Javier Cerezo, J. Soto, 2014 .

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

V. Barone, R. Improta, F. Santoro, 2011, Physical chemistry chemical physics : PCCP.

Ab initio calculations of absorption spectra of large molecules in solution: coumarin C153.

V. Barone, R. Improta, F. Santoro, 2007, Angewandte Chemie.

Solvent effect on the energetics of proton coupled electron transfer in guanine-cytosine pair in chloroform by mixed explicit and implicit solvation models

G. Prampolini, R. Improta, Javier Cerezo, 2018, Chemical Physics.

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.

V. Barone, R. Improta, J. Bloino, 2008, The Journal of chemical physics.

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

M. Olivucci, F. Santoro, A. Lami, 2007 .

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

M. Olivucci, F. Santoro, A. Lami, 2005, Angewandte Chemie.

A computational study of the vibronic effects on the electronic spectra and the photophysics of aza[7]helicene.

F. Santoro, Yanli Liu, Daniel Aranda, 2021, Physical chemistry chemical physics : PCCP.

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

V. Barone, K. Ruud, Xian Zhao, 2013 .

Time‐Dependent Approaches to Calculation of Steady‐State Vibronic Spectra: From Fully Quantum to Classical Approaches

F. Santoro, A. Lami, 2011 .

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.

R. Improta, C. Angeli, F. Santoro, 2009, The Journal of chemical physics.

Excited state properties of sizable molecules in solution: from structure to reactivity

V. Barone, R. Improta, F. Santoro, 2007 .

Femtosecond photoelectron spectroscopy of trans-stilbene above the reaction barrier

R. Improta, E. Papastathopoulos, G. Gerber, 2005 .

The Absorption Spectrum of Guanine Based Radicals: a Comparative Computational Analysis

R. Improta, Javier Cerezo, S. Coriani, 2019, ChemPhotoChem.

On the geometry of 3-amino-sydnones

R. Improta, G. Re, C. Barbier, 1998 .

Hierarchical transformation of Hamiltonians with linear and quadratic couplings for nonadiabatic quantum dynamics: application to the ππ∗∕nπ∗ internal conversion in thymine.

D. Picconi, F. Santoro, A. Lami, 2012, The Journal of chemical physics.

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

R. Improta, F. Santoro, Yanli Liu, 2020, Physical chemistry chemical physics : PCCP.

Computational Approach to the Study of the Lineshape of Absorption and Electronic Circular Dichroism Spectra

V. Barone, F. Santoro, 2010 .

Nonadiabatic radiative lifetimes and fluorescence spectra of NO2

C. Petrongolo, F. Santoro, 1999 .

Trajectory-surface-hopping study of the Renner-Teller effect in the N(2D) + H2 reaction

G. Schatz, C. Petrongolo, F. Santoro, 2002 .

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.

V. Barone, R. Improta, F. Santoro, 2009, Journal of the American Chemical Society.

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

Roberto Improta, Vincenzo Barone, Fabrizio Santoro, 2008, J. Comput. Chem..

Two-photon absorption circular-linear dichroism on axial enantiomers.

C. Toro, A. Rizzo, F. Hernández, 2010, Chirality.

In Vivo Absorption Spectra of the Two Stable States of the Euglena Photoreceptor Photocycle

Fabrizio Santoro, Primo Coltelli, Paolo Gualtieri, 2009, Photochemistry and photobiology.

Nonadiabatic Absorption Spectra and Ultrafast Dynamics of DNA and RNA Photoexcited Nucleobases

R. Improta, F. Santoro, James A. Green, 2021, Molecules.

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

Javier Cerezo, F. Santoro, 2016, Journal of chemical theory and computation.

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

Fabrizio Santoro, F. Santoro, Francisco José Avila Ferrer, 2012, Physical chemistry chemical physics : PCCP.

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

V. Barone, R. Improta, F. Santoro, 2010, Physical chemistry chemical physics : PCCP.

Nonlinear Molecular Electronic Spectroscopy via MCTDH Quantum Dynamics: From Exact to Approximate Expressions

S. Mukamel, M. Garavelli, Francesco Segatta, 2023, Journal of chemical theory and computation.

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

M. Davari, D. Morozov, G. Groenhof, 2014, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

G. Prampolini, S. Caramori, M. Pastore, 2022, Journal of chemical theory and computation.

Parameterization of a linear vibronic coupling model with multiconfigurational electronic structure methods to study the quantum dynamics of photoexcited pyrene.

M. Garavelli, A. Nenov, F. Santoro, 2021, The Journal of chemical physics.

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.

F. Santoro, D. Aranda, 2021, Journal of chemical theory and computation.

The Ultrafast Dynamics of the Two Lowest Bright Excited States of Cytosine and 1-Methyl-Cytosine: A Quantum Dynamical Study.

R. Improta, F. Santoro, Yanli Liu, 2020, Journal of chemical theory and computation.

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

R. Improta, Javier Cerezo, Xian Zhao, 2018, Journal of chemical theory and computation.

Quantum-classical effective-modes dynamics of the ππ* → nπ* decay in 9H-adenine. A quadratic vibronic coupling model

R. Improta, D. Picconi, F. Santoro, 2013 .

Time‐Independent Approaches to Simulate Electronic Spectra Lineshapes: From Small Molecules to Macrosystems

V. Barone, M. Biczysko, J. Bloino, 2011 .

Nonadiabatic wave packet dynamics of NO2 on the X̃ 2A′/Ã 2A′ conical intersection

C. Petrongolo, F. Santoro, 1999 .

Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case

I. Cacelli, G. Prampolini, A. Ferretti, 2012, Theoretical Chemistry Accounts.

The interplay between neutral exciton and charge transfer states in single-strand polyadenine: a quantum dynamical investigation

R. Improta, Mireia Segado, F. Santoro, 2013, Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology.

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

Roberto Improta, Fabrizio Santoro, Javier Cerezo, 2013, Journal of chemical theory and computation.

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

V. Barone, R. Improta, F. Santoro, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

Differences in two-photon and one-photon absorption profiles induced by vibronic coupling: the case of dioxaborine heterocyclic dye.

Yi Luo, K. Ruud, Xian Zhao, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

N. Ferré, M. Chergui, M. Olivucci, 2008, Proceedings of the National Academy of Sciences.

Non-Phenomenological Description of the Time-Resolved Emission in Solution with Quantum–Classical Vibronic Approaches—Application to Coumarin C153 in Methanol

G. Prampolini, Javier Cerezo, N. Armaroli, 2023, Molecules.

Predicting fluorescence quantum yields for molecules in solution: A critical assessment of the harmonic approximation and the choice of the lineshape function.

Javier Cerezo, A. Humeniuk, R. Mitrić, 2020, The Journal of chemical physics.

Unraveling the contributions to the spectral shape of flexible dyes in solution: insights on the absorption spectrum of an oxyluciferin analogue.

G. Prampolini, Isabelle Navizet, Javier Cerezo, 2023, Physical chemistry chemical physics : PCCP.

Accounting for Vibronic Features through a Mixed Quantum-Classical Scheme: Structure, Dynamics, and Absorption Spectra of a Perylene Diimide Dye in Solution.

G. Prampolini, Javier Cerezo, M. Pastore, 2020, Journal of chemical theory and computation.

The Adiabatic-Molecular Dynamics|generalized Vertical Hessian approach: a mixed quantum classical method to compute electronic spectra of flexible molecules in condensed phase.

G. Prampolini, Javier Cerezo, F. Santoro, 2019, Journal of chemical theory and computation.

Vibrationally resolved electronic spectra including vibrational pre-excitation: Theory and application to VIPER spectroscopy.

Javier Cerezo, I. Burghardt, F. Santoro, 2017, The Journal of chemical physics.

Comparing classical approaches with empirical or quantum-mechanically derived force fields for the simulation electronic lineshapes: application to coumarin dyes

G. Prampolini, Javier Cerezo, F. Santoro, 2016, Theoretical Chemistry Accounts.

Ab initio study of NO2. VII. Ã 2B2←X̃ 2A1 nonadiabatic Franck–Condon absorption spectrum

C. Petrongolo, F. Santoro, R. Brandi, 1997 .

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

M. Davari, D. Morozov, G. Groenhof, 2014, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

V. Barone, C. Cappelli, F. Santoro, 2013, Journal of chemical theory and computation.

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

Javier Cerezo, Xian Zhao, A. Rizzo, 2016, Physical chemistry chemical physics : PCCP.

Ultrafast resonance energy transfer in the umbelliferone-alizarin bichromophore.

I. Carnimeo, M. Biczysko, P. Foggi, 2014, Physical chemistry chemical physics : PCCP.

Three-dimensional diabatic models for the ππ* → nπ* excited-state decay of uracil derivatives in solution

V. Barone, R. Improta, F. Santoro, 2009 .

Weak-field laser control of systems experiencing dissipation and decoherence. An application to the enhancement of the coherent fluorescence of the B850 ring in light harvesting complexes

F. Santoro, A. Lami, 2004 .

Robust control by a multicolor weak laser pulse of the fluorescence of NO2 from the X2A′/A2A′ conical intersection

F. Santoro, A. Lami, 2003 .

Stable laser control of complex multilevel systems using a weak-intensity multicolor gaussian pulse

F. Santoro, A. Lami, 2002 .

Chemical selectivity through control of excited-state dynamics.

M. Olivucci, F. Santoro, 2008, Angewandte Chemie.

The Resonance Raman Spectrum of Cytosine in Water: Analysis of the Effect of Specific Solute–Solvent Interactions and Non-Adiabatic Couplings

R. Improta, Javier Cerezo, Meishan Wang, 2023, Molecules.

The Ultrafast Quantum Dynamics of Photoexcited Adenine–Thymine Basepair Investigated with a Fragment-based Diabatization and a Linear Vibronic Coupling Model

R. Improta, F. Santoro, James A. Green, 2021, The journal of physical chemistry. A.

Multistate coupled quantum dynamics of photoexcited cytosine in gas-phase: Nonadiabatic absorption spectrum and ultrafast internal conversions

G. Prampolini, R. Improta, Javier Cerezo, 2018, Chemical Physics.

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

K. Ruud, Xian Zhao, M. Kwit, 2012, Physical chemistry chemical physics : PCCP.

The interplay between ππ*/nπ* excited states in gas-phase thymine: a quantum dynamical study.

V. Barone, R. Improta, D. Picconi, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

V. Barone, R. Improta, F. Santoro, 2009, The journal of physical chemistry. B.

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

Javier Cerezo, Xian Zhao, G. Mazzeo, 2016, Journal of chemical theory and computation.

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.

V. Barone, R. Improta, F. Santoro, 2009, The journal of physical chemistry. A.

The absorption and emission spectra in solution of oligothiophene-based push–pull biomarkers: a PCM/TD-DFT vibronic study

R. Improta, F. Santoro, E. Stendardo, 2016, Theoretical Chemistry Accounts.

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

L. Di Bari, A. Rizzo, Daniele Padula, 2015, Chemistry.

UV-vis spectra of p-benzoquinone anion radical in solution by a TD-DFT/PCM approach

V. Barone, R. Improta, F. Santoro, 2007 .

Controlling Photochemistry via Isotopomers and IR Pre-excitation.

A. Heckel, I. Burghardt, F. Santoro, 2018, Journal of the American Chemical Society.

Infrared pre-excitation grants isotopomer-specific photochemistry

A. Heckel, I. Burghardt, F. Santoro, 2019, EPJ Web of Conferences.

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

Javier Cerezo, G. Mazzeo, G. Longhi, 2016, The journal of physical chemistry letters.

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

R. Improta, D. Markovitsi, L. Martínez-Fernández, 2019, The journal of physical chemistry letters.

Erratum: “Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution” [J. Chem. Phys.126, 084509 (2007)]

V. Barone, R. Improta, J. Bloino, 2007 .

Chemisorption of silyl radicals onto Pd(100) surface : a computational DFT study

A. Ferretti, F. Santoro, 2007 .

Absorption, Emission, and Photoelectron Continuous-Wave Spectra

C. Petrongolo, F. Santoro, A. Lami, 2004 .

ON/OFF Spiroconjugation through Peripheral Functionalization: Impact on the Reactivity and Chiroptical Properties of Spirobifluorenes.

J. Alonso-Gómez, F. Santoro, B. Covelo, 2022, ChemPlusChem.

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

J. Zúñiga, A. Requena, Javier Cerezo, 2014, Journal of Chemical Theory and Computation.

Vibrationally resolved two-photon electronic spectra including vibrational pre-excitation: Theory and application to VIPER spectroscopy with two-photon excitation.

Javier Cerezo, I. Burghardt, D. Picconi, 2023, The Journal of chemical physics.

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

R. Improta, S. Coriani, L. Martínez-Fernández, 2017, Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology.

Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches.

R. Improta, N. Rega, Greta Donati, 2015, The journal of physical chemistry. A.

Statistical analysis of the computed X̃ 2A1/Ã 2B2 spectrum of NO2: Some insights into the causes of its irregularity

Fabrizio Santoro, F. Santoro, 1998 .

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

Xian Zhao, G. Mazzeo, G. Longhi, 2016, Journal of chemical theory and computation.

Computing the electronic circular dichroism spectrum of DNA quadruple helices of different topology: A critical test for a generalized excitonic model based on a fragment diabatization.

R. Improta, L. Esposito, F. Santoro, 2023, Chirality.