Listar por autor "Aranda, Daniel"
Mostrando ítems 1-16 de 16
-
A computational approach for electrochemical SERS.Key role of the surface charges and synergy between EM and CT mechanisms.
Aranda, Daniel; García-González, Francisco; Ávila-Ferrer, Francisco José
; López-Tocón, Isabel; Soto-Martín, Juan; Otero-Fernández-de-Molina, Juan Carlos[et al.] (2022-10-12)
We present a computational approach for electrochemical Surface-Enhanced Raman Scattering (EC-SERS). The surface excess of charge induced by the electrode potential (Vel) was introduced by applying an external electric ... -
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 ... -
Aggregation of one-dimensional wires: The case of long oligoynes
(Wiley, 2024)We show an unexpected aggregation phenomenon of a long oligoyne (Py[16]) with 16 contiguous triple bonds and endcapped with bulky 3,5-bi(3,5-bis-tert-butylphenyl)pyridine groups. Aggregation of 1D π-conjugated oligoyne ... -
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. ... -
Computational approaches for the charge-transfer mechanism in surface-enhanced Raman scattering
Aranda, Daniel; García-González, Francisco; Ávila-Ferrer, Francisco José; Otero-Fernández-de-Molina, Juan Carlos (2024)
Surface-enhanced Raman Scattering (SERS) is spectroscopic technique with strong potential for basic and applied science due to the large enhancement of the Raman signal, typically from 10^6 up to 10^{14} in the most favorable ... -
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 ... -
Differentiated adsorption of thiobenzoic acid and thiobenzamide on silver nanoparticles determined by SERS spectroscopy.
López-Ramírez, María Rosa; Aranda, Daniel; López-Tocón, Isabel; Soto-Martín, Juan; Castro, José Luis; Otero-Fernández-de-Molina, Juan Carlos[et al.] (Elsevier, 2020-10-08)
Surface-enhanced Raman scattering of thiobenzoic acid and thiobenzamide have been recorded on three different silver colloids in order to find the chemical species responsible for the spectra and to detect differences ... -
Dual Synergistic Modulation of Photo-Induced Electron Transfer Processes Between Molecules and Gold Nanopillars for Ultrasensitive Plasmon-Enhanced Raman Scattering.
Ansah, Iris; Aranda, Daniel; Jung, Ho; Park, Sung-Gyu; Kang, Mijeong; Otero-Fernández-de-Molina, Juan Carlos; Kim, Dong-Ho[et al.] (Royal Society of Chemistry, 2021-07-22)
This work presents a synergistic approach to boost plasmon- or surface-enhanced Raman scattering (SERS) by combining molecular and electrical modulators that fine-tune the electronic structure of metal−molecule interfaces, ... -
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 ... -
Neutral and Anion Species of Quinoidal ThienothiopheneDiketopyrrolopyrroles Display a Common Aggregation Mode
Moles Quintero, Sergio; Álvaro-Martins, Maria João; Aranda, Daniel; Zheng, Yonghao; Aragó, Juan; Ortí, Enrique; Sastre Santos, Ángela; Casado-Cordón, Juan[et al.] (Wiley, 2024-10)
A comprehensive investigation of two new molecular triads incorporating the diketopyrrolopyrrole unit into a quinoidized thienothiophene skeleton, which is further end-capped with dicyanomethylene (DPP-TT-CN) or phenoxyl ... -
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 ... -
Proving the Dual Electronic Structure of Charged Metal-Molecule Interfaces: Surface-Enhanced Raman Scattering of Cyanide Adsorbed on a Nanostructured Silver Electrode
Valdivia Mantas, Samuel; Aranda, Daniel; Ávila-Ferrer, Francisco José; Soto-Martín, Juan; López-Tocón, Isabel; Otero-Fernández-de-Molina, Juan Carlos[et al.] (ACS Publications, 2020-07-21)
Experimental and theoretical calculations confirm, for the first time, the existence of two different kinds of electronic structures of a surface complex formed by a particular molecule bonded to charged metal electrodes, ... -
Theoretical Approaches for Modeling the Effect of the Electrode Potential in the SERS Vibrational Wavenumbers of Pyridine Adsorbed on a Charged Silver Surface
Aranda, Daniel; Valdivia Mantas, Samuel; Soto-Martín, Juan; López-Tocón, Isabel; Ávila, Francisco; Otero-Fernández-de-Molina, Juan Carlos[et al.] (Frontiers in Chemistry, section Analytical Chemistry, 2019-06-05)
Vibrational wavenumbers of pyridine adsorbed on a silver electrode have been correlated to the calculated ones from different theoretical approaches based on DFT methods. The vibrational tuning caused by the electrode ... -
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 ... -
Voltage tuning of photoinduced charge transfer resonances between 2,2′-bipyridine and a nanostructured silver electrode.
Valdivia Mantas, Samuel; Aranda, Daniel; Otero-Fernández-de-Molina, Juan Carlos; López-Tocón, Isabel (2023-11-17)
The effect of applied electric potentials and excitation wavelengths (785, 532, 473 nm) on the Surface-Enhanced Raman scattering (SERS) of 2,2′-bipyridine (2,2′-bpy) adsorbed on a silver electrode has been analyzed on the ...