Linear Vibronic Coupling Approach for Surface-Enhanced Raman Scattering: Quantifying the Charge-Transfer Enhancement Mechanism
García-González, Francisco, Otero, Juan Carlos, Ávila Ferrer, Francisco J., Santoro, Fabrizio, Aranda, Daniel
Published in Journal of chemical theory and computation (14.05.2024)
Published in Journal of chemical theory and computation (14.05.2024)
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Journal Article
Origin of Chiroptic Amplification in Perylene-Diimide Helicenes
Aranda, Daniel, Schuster, Nathaniel J, Xiao, Xiao, Ávila Ferrer, Francisco J, Santoro, Fabrizio, Nuckolls, Colin
Published in Journal of physical chemistry. C (04.02.2021)
Published in Journal of physical chemistry. C (04.02.2021)
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Journal Article
Remembering the Old Propensity Rules of the Electromagnetic Enhancement Mechanism of SERS: Reorientation of Pyridine on a Silver Electrode Induced by the Applied Potential
Valdivia, Samuel, García-González, Francisco, Aranda, Daniel, Ávila Ferrer, Francisco J., López-Tocón, Isabel, Soto, Juan, Otero, Juan Carlos
Published in Journal of physical chemistry. C (01.08.2024)
Published in Journal of physical chemistry. C (01.08.2024)
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Journal Article
Harmonic Models in Cartesian and Internal Coordinates to Simulate the Absorption Spectra of Carotenoids at Finite Temperatures
Cerezo, Javier, Zúñiga, José, Requena, Alberto, Ávila Ferrer, Francisco J, Santoro, Fabrizio
Published in Journal of chemical theory and computation (12.11.2013)
Published in Journal of chemical theory and computation (12.11.2013)
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Journal Article
Insights for an Accurate Comparison of Computational Data to Experimental Absorption and Emission Spectra: Beyond the Vertical Transition Approximation
Avila Ferrer, Francisco J, Cerezo, Javier, Stendardo, Emiliano, Improta, Roberto, Santoro, Fabrizio
Published in Journal of chemical theory and computation (09.04.2013)
Published in Journal of chemical theory and computation (09.04.2013)
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Journal Article
Erratum: Harmonic Models in Cartesian and Internal Coordinates to Simulate the Absorption Spectra of Carotenoids at Finite Temperatures
Cerezo, Javier, Zúñiga, José, Requena, Alberto, Ávila Ferrer, Francisco J, Santoro, Fabrizio
Published in Journal of chemical theory and computation (12.08.2014)
Published in Journal of chemical theory and computation (12.08.2014)
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Journal Article
Quantum-Classical Calculation of the Absorption and Emission Spectral Shapes of Oligothiophenes at Low and Room Temperature by First-Principle Calculations
Improta, Roberto, Ferrer, Francisco J. Avila, Stendardo, Emiliano, Santoro, Fabrizio
Published in Chemphyschem (20.10.2014)
Published in Chemphyschem (20.10.2014)
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Journal Article
Absorption and Emission Spectral Shapes of a Prototype Dye in Water by Combining Classical/Dynamical and Quantum/Static Approaches
Petrone, Alessio, Cerezo, Javier, Ferrer, Francisco J. Avila, Donati, Greta, Improta, Roberto, Rega, Nadia, Santoro, Fabrizio
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (28.05.2015)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (28.05.2015)
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Journal Article
A computational study of the vibrationally-resolved electronic circular dichroism spectra of single-chain transoid and cisoid oligothiophenes in chiral conformations
Aranda, Daniel, Cerezo, Javier, Pescitelli, Gennaro, Avila Ferrer, Francisco J, Soto, Juan, Santoro, Fabrizio
Published in Physical chemistry chemical physics : PCCP (2018)
Published in Physical chemistry chemical physics : PCCP (2018)
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Journal Article
Modeling Solvent Broadening on the Vibronic Spectra of a Series of Coumarin Dyes. From Implicit to Explicit Solvent Models
Cerezo, Javier, Avila Ferrer, Francisco J., Prampolini, Giacomo, Santoro, Fabrizio
Published in Journal of chemical theory and computation (08.12.2015)
Published in Journal of chemical theory and computation (08.12.2015)
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Journal Article
Duschinsky, Herzberg–Teller, and Multiple Electronic Resonance Interferential Effects in Resonance Raman Spectra and Excitation Profiles. The Case of Pyrene
Avila Ferrer, Francisco J, Barone, Vincenzo, Cappelli, Chiara, Santoro, Fabrizio
Published in Journal of chemical theory and computation (13.08.2013)
Published in Journal of chemical theory and computation (13.08.2013)
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Journal Article
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
Cerezo, Javier, Aranda, Daniel, Avila Ferrer, Francisco J., Prampolini, Giacomo, Mazzeo, Giuseppe, Longhi, Giovanna, Abbate, Sergio, Santoro, Fabrizio
Published in Chirality (New York, N.Y.) (01.06.2018)
Published in Chirality (New York, N.Y.) (01.06.2018)
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Journal Article
Electronic spectroscopy of a solvatochromic dye in water: comparison of static cluster/implicit and dynamical/explicit solvent models on structures and energies
Cerezo, Javier, Petrone, Alessio, Ferrer, Francisco J. Avila, Donati, Greta, Santoro, Fabrizio, Improta, Roberto, Rega, Nadia
Published in Theoretical chemistry accounts (01.12.2016)
Published in Theoretical chemistry accounts (01.12.2016)
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Journal Article
Origin of Chiroptic Amplification in Perylene-Diimide Helicenes
Aranda, Daniel, Schuster, Nathaniel J., Xiao, Xiao, Ávila Ferrer, Francisco J., Santoro, Fabrizio, Nuckolls, Colin
Published in Journal of physical chemistry. C (21.01.2021)
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Published in Journal of physical chemistry. C (21.01.2021)
Journal Article
The excited state behavior of cytosine in the gas phase: A TD-DFT study
Avila Ferrer, Francisco J., Santoro, Fabrizio, Improta, Roberto
Published in Computational and theoretical chemistry (15.07.2014)
Published in Computational and theoretical chemistry (15.07.2014)
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Journal Article
A computational study of the vibrationally-resolved electronic circular dichroism spectra of single-chain transoid and cisoid oligothiophenes in chiral conformationsElectronic supplementary information (ESI) available: Vertical transition energies, oscillator and rotatory strengths for the different structures, absorption and ECD spectra not reported in the main text, analysis of the molecular orbitals involved in the S1-S3 transitions and the relative transition densities for T7 and T13 species
Aranda, Daniel, Cerezo, Javier, Pescitelli, Gennaro, Avila Ferrer, Francisco J, Soto, Juan, Santoro, Fabrizio
Year of Publication 29.08.2018
Year of Publication 29.08.2018
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Journal Article
Disentangling vibronic and solvent broadening effects in the absorption spectra of coumarin derivatives for dye sensitized solar cellsElectronic supplementary information (ESI) available: Comparison of VH spectra and AH spectra computed either in Cartesian or in internal coordinates and comparison of TD and TI spectra for C343 at 0 K; plots of the HOMO and the LUMO for different chromophores; relative stability of the protomers of C343; further analysis of the CT character and its effect on FC f
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