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Lista de obras de Fabrizio Santoro

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

artículo científico publicado en 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

artículo científico publicado en 2018

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

artículo científico publicado en 2005

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

artículo científico publicado en 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

artículo científico publicado en 2015

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

artículo científico publicado en 2008

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

artículo científico publicado en 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

artículo científico publicado en 2008

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

artículo científico publicado en 2012

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

artículo científico publicado en 2012

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

artículo científico publicado en 2008

Chemical Selectivity through Control of Excited-State Dynamics

article

Chirality Amplified: Long, Discrete Helicene Nanoribbons

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2011

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

artículo científico publicado en 2011

Controlling photochemistry via isotopomers and IR preexcitation

artículo científico publicado en 2017

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.

artículo científico publicado en 2015

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

artículo científico publicado en 2013

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

artículo científico publicado en 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

artículo científico publicado en 2008

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

artículo científico publicado en 2007

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

artículo científico publicado en 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

artículo científico publicado en 2013

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

artículo científico publicado en 2010

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

artículo científico publicado en 2014

Excitation Dynamics in Hetero-bichromophoric Calixarene Systems.

artículo científico publicado en 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

artículo científico publicado en 2009

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

artículo científico publicado en 2021

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

artículo científico publicado en 2005

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

artículo científico publicado en 2020

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

artículo científico publicado en 2006

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

artículo científico publicado en 2006

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

artículo científico publicado en 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

artículo científico publicado en 2013

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

artículo científico publicado en 2012

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

artículo científico publicado en 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

artículo científico publicado en 2022

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

artículo científico publicado en 2008

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

artículo científico publicado en 2007

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

artículo científico publicado en 2013

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

artículo científico publicado en 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

artículo científico publicado en 2017

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

artículo científico publicado en 2015

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

artículo científico publicado en 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.

artículo científico publicado en 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.

artículo científico publicado en 2017

Quantum Dynamics of Ultrafast Photoinduced Processes in Biological Molecules

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

artículo científico publicado en 2016

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

artículo científico publicado en 2009

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

artículo científico publicado en 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

artículo científico publicado en 2014

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2006

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

artículo científico publicado en 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

artículo científico publicado en 2008

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

artículo científico publicado en 2010

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

artículo científico publicado en 2014

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

artículo científico publicado en 2014

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

artículo científico publicado en 2020

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

artículo científico publicado en 2018

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

artículo científico publicado en 2017

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

artículo científico publicado en 2016

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

artículo científico publicado en 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

artículo científico publicado en 2018

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

artículo científico publicado en 2007

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

artículo científico publicado en 2010

Two-photon absorption circular-linear dichroism on axial enantiomers

artículo científico publicado en 2010

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

artículo científico publicado en 2018

Ultrafast resonance energy transfer in the umbelliferone-alizarin bichromophore

artículo científico publicado en 2014

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

artículo científico publicado en 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

artículo científico publicado en 2012

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

artículo científico publicado en 2013

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2009

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

artículo científico publicado en 2008