Listar por autor "Santoro, Fabrizio"
Mostrando ítems 1-10 de 10
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A computational study of the vibronic effects on the electronic spectra and the photophysics of aza[7]helicene
(Royal Society of Chemistry, 2021-07-19)We report a computational study on vibronic effects in the spectroscopy, photoinduced processes and decay back to the ground state of aza[7]helicene, a helicene with an unusually high fluorescence quantum yield (QY = ... -
Adiabatic-Molecular Dynamics Generalized Vertical Hessian Approach: A Mixed Quantum Classical Method To Compute Electronic Spectra of Flexible Molecules in the Condensed Phase
Cerezo, Javier; Aranda, Daniel; Ávila-Ferrer, Francisco José
; Santoro, Fabrizio; Prampolini, Giacomo (ACS Publications, 2019-12-19)
We present a general mixed quantum classical method that couples classical molecular dynamics (MD) and vibronic models to compute the shape of electronic spectra of flexible molecules in the condensed phase without, in ... -
Chirality Amplified: Long, Discrete Helicene Nanoribbons
(ACS Publications, 2020-12-30)Here we report the synthesis of two polyhelicene frameworks consisting, from end-to-end, of 18 and 24 fused benzene rings. The latter exhibits the largest electronic circular dichroism in the visible spectrum of any molecule. ... -
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 ... -
Origin of Chiroptic Amplification in Perylene-Diimide Helicenes
(American Chemical Society, 2021-01-21)Molecules with a large chiroptic response in the visible range are key in the design of new efficient chiral optoelectronic devices. It has recently been shown that NP3H, a helicene-based nanoribbon with three perylene ... -
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 ... -
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
(ACS Publications, 2021-02-19)Hexahelicene is a prototype of an extended π-conjugated system with axial chirality. Its absorption (ABS) and electronic circular dichroism (ECD) spectra show vibronic features and strong nonadiabatic effects, challenging ...