QF - Contribuciones a congresos científicos
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Diradicals in the Origin of Chemical Reactions.
Diradicals in the Origin of Chemical Reactions S. Medina Rivero1, 2, J. Casado Cordón1 1 Univeristy of Málaga, Department of Physical Chemistry, Málaga, Spain 2 University of Sheffield, Department of Physics and Astronomy, ... -
Non-Kasha phosphorescence: the role of azulene and carbazole.
Organic electronics have the capabilities to replace inorganic semiconductors in electronic devices. Hence, it is important to pay attention to organic molecular structure, i.e. π conjugation and aromaticity, to achieve ... -
Dicyanomethylene-substituted indolocarbazole diradicals: Investigating their challenging chemical reactivity and physical properties.
Badía-Domínguez, María Irene; Wang, Deliang; Nash, Rosie; Hernández-Jolín, Víctor
; Li, Hongxiang; Hartl, František; Ruiz-Delgado, María del Carmen[et al.] (2024)
π-Conjugated diradical compounds, with unpaired electrons in the ground state, are fundamentally important for understanding the nature of chemical bonds and have potential applications in material science[1]. It has been ... -
Hydrogen-bonding as a strategy for charge stabilization in organic field effect transistors.
(2024)Organic materials have proven to be efficient active materials in electronic devices, such as organic field effects transistors (OFETs) or organic solar cells. The versatility of organic synthesis allows us to endow small ... -
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 ... -
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 ... -
A theoretical investigation of the diradical character and cyclophane formation in π-conjugated diradicals.
π-Conjugated diradical compounds which feature unpaired electrons in the ground state are essential for understanding the nature of chemical bonds and have potential applications in material science1. In fact, an important ... -
Theoretical study of the electronic and charge transport properties of Coronoid Carbazole-based Macrocycles
Muñoz-Alba, Fernando; Badía-Domínguez, María Irene; Sancho-García, Juan-Carlos; Ruiz-Delgado, María del Carmen (2024-02)
Carbazole (Cz) units have been recognized as crucial conjugated cores in organic electronics due to their good electro- and photoactive properties compared to other heterocycles.1 Furthermore, conjugated macrocycles should ... -
Use of Transient Absorption Spectroscopy to Probe Unexpected Phenomena in Organic Electronics
(2024-01-23)Organic photovoltaics have the capability to overcome to their inorganic counterparts due to several reasons like low weight, flexibility and low price. Transient Absorption Spectroscopy (TAS) represents the perfect tool ... -
About the Unexpected Structure and Properties of Molecules Bonded to Metal Nanoclusters.
Aranda Ruiz, Daniel; García-González, Francisco; Ávila-Ferrer, Francisco José; López-Tocón, Isabel; Soto-Martín, Juan; Otero-Fernández-de-Molina, Juan Carlos[et al.] (2023)
SERS (Surface-Enhanced Raman Scattering) is a very powerful technique to gain insight into the nature of metal-molecule hybrids on a molecular level. We show the results of combining SERS and theoretical calculations (1) ... -
Molecular Materials For Organic Electronics.
González Núñez, Raúl; Martínez, Gabriel; Ávila-Rovelo, Nelson Ricardo; Ruiz-Carretero, Amparo; Ponce-Ortiz, Rocío (2023)
Organic materials have proven to be efficient active materials in electronics, being possible alternatives to inorganic semiconductors in electronic devices, such as organic field effects transistors (OFETs) or organic ... -
Computational study of coronoid carbazole based Macrocycles: influence of isomerism.
Muñoz Alba, Fernando; Badía-Domínguez, María Irene; Sancho-García, Juan C.; Ruiz-Delgado, María del Carmen (2023)
Carbazole (Cz) units have been recognized as crucial conjugated cores in organic electronics due to their good electro- and photoactive properties, such as high hole-transporting mobilities, when compared to other heterocycles. ... -
Truncated conjugation in fused heterocycle-based conducting polymers: when greater planarity does not enhance conjugation.
(2023-07-03)One of the main assumptions in the design of new conjugated polymer materials for their use in organic electronics is that a higher coplanarity leads to greater conjugation along the polymer backbone. Conventionally, a ... -
The heteroatom effect in ambipolar diradicals.
Moles Quintero, Sergio; Harbuzaru, Alexandra; Marín-Beloqui, José Manuel; González Núñez, Raúl; Ponce-Ortiz, Rocío; Casado-Cordón, Juan[et al.] (2023)
The ability to efficiently transport both holes and electrons makes ambipolar organic materials appealing architectures in organic electronics for the development of p- and n-channel devices. However, most of the organic ... -
Dynamic Electrochemistry of Anthanthrone.
Cárdenas Valdivia, Abel; Lirette, Fréderic; Marín-Beloqui, José Manuel; Casanova, David; Morin, Jean-François; Casado-Cordón, Juan[et al.] (2023)
In this investigation, we present a “nanographene” based on the low-cost commercially available 4,10-dibromoanthanthrone building block, where the anthanthrone core can be viewed as a fusion of two anthracene moieties with ... -
Comparative Study of p-Aminothiophenol Adsorption by Surface-Enhanced Raman Spectroscopy
López-Ramírez, María Rosa; Fernández, María de la Cabeza; Alvear-Fernández, Alexis; Contreras-Cáceres, Rafael (2023-03-28)
The organic compound p-aminothiophenol (PATP, HS-Ph-NH2) has become very popular for checking the enhancement capability of novel substrates due to its very intense SERS spectra. SERS of PATP on metal nanoparticles is ... -
In silico design and Raman spectroscopy for a better understanding of the electronic properties of 2D polymers
Ruiz-Delgado, María del Carmen (2023-03-08)
2D organic semiconducting polymers have emerged as an important class of materials that offer high potential for a variety of applications, such as energy storage, sensing or organic electronics. However, the design of ... -
Electric field and solvent model for Electrochemical SERS: excited-state and enhancement tuning
García, Francisco; Aranda Ruiz, Daniel; Ávila, Francisco; Otero-Fernández-de-Molina, Juan Carlos (2023)
Being SERS a promising technique due to it potentially combining the well-known characterization prowess of Raman with the high sensitivity arising from nanoparticle-associated enhancement, 1 understanding the mechanisms ... -
Understanding the effect of rigid linkers on the optoelectronic properties of naphthalimide-oligothiophene semiconductors
π-conjugated small molecules and polymers are extensively used in organic electronics because of their low-cost manufacturing, light weight, good processability and capability to be deposited on flexible substrates in ... -
Singlet-triplet energy gaps modulation of Diindeno [1,2-b: 1’2’-g] anthracene molecular family
Cárdenas Valdivia, Abel; Dressler, Justin J.; Kishi, Ryohei; Rudebusch, Gabriel E.; Ventura, Austin M.; Chastain, Brian E.; Gómez-García, Carlos J.; Zakharov, Lev N.; Nakano, Masayoshi; Casado-Cordón, Juan; Haley, Michael M.[et al.] (2022)
Nowadays there is a large interest in organic materials based on diradical polycyclic aromatic hydrocarbons (PAHs) due to their unique properties, such as narrow frontier-orbital energy gaps, strong absorption in the visible ...