Listar por autor "Santoro, Fabrizio"
Mostrando ítems 1-5 de 5
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A computational study of the vibrationally-resolved electronic circular dichroism spectra of single-chain transoid and cisoid oligothiophenes in chiral conformations
Aranda Ruiz, Daniel; Cerezo Bastida, Javier; Pescitelli, Gennaro; Ávila-Ferrer, Francisco José
; Soto-Martín, Juan; Santoro, Fabrizio[et al.] (2019-07-19)
Chiral polythiophenes (PTs) are interesting as organic electronics materials because of their optoelectronic properties, which may arise from ordered supramolecular packings. Chiroptical techniques like ECD can detect these ... -
Diabatic Approach for SERS: From Quantum Dynamics to Spectra.
García-González, Francisco; Aranda, Daniel; Ávila-Ferrer, Francisco José; Otero-Fernández-de-Molina, Juan Carlos; Santoro, Fabrizio (2024)
SERS (Surface-Enhanced Raman Spectroscopy) has established itself as an important characterization technique, owing to both its characteristically high intensities and the large amount of information it is capable of ... -
Linear vibronic coupling approach for surface-enhanced raman scattering: quantifying the charge-transfer enhancement mechanism
García-González, Francisco; Otero-Fernández-de-Molina, Juan Carlos; Ávila-Ferrer, Francisco José; Santoro, Fabrizio; Aranda, Daniel (ACS, 2024)
The outstanding amplification observed in surface-enhanced Raman scattering (SERS) is due to several enhancement mechanisms, and standing out among them are the plasmonic (PL) and charge-transfer (CT) mechanisms. The ... -
Vibronic effects on electronic spectra and nonadiabatic photophysics. A quantum/classical dynamical approach.
(2017-01-19)Quantum vibronic effects have a remarkable impact on the lineshape of electronic spectra.1 They can also play an important role in the dynamics of photophysical processes like internal conversions at Conical Intersections ... -
Vibronic Spectra for reduced-dimensionality models: Application to the Circular dichroism of chiral polythiophenes
Aranda Ruiz, Daniel; Cerezo Bastida, Javier; Ávila-Ferrer, Francisco José; Santoro, Fabrizio (2018-03-09)
Methods to compute vibronic spectra of rigid systems are mature enough to become standard, however, when modelling complex systems is convenient to consider one part that represent the “true” system (i.e. chromophore in a ...