Zobrazeno 1 - 10
of 19
pro vyhledávání: '"Juan C. Sancho-García"'
Autor:
Irene Badía-Domínguez, Sofia Canola, Víctor Hernández Jolín, Juan T. López Navarrete, Juan C. Sancho-García, Fabrizia Negri, M. Carmen Ruiz Delgado
Publikováno v:
RUA. Repositorio Institucional de la Universidad de Alicante
Universidad de Alicante (UA)
RIUMA. Repositorio Institucional de la Universidad de Málaga
instname
Universidad de Alicante (UA)
RIUMA. Repositorio Institucional de la Universidad de Málaga
instname
In this study, a set of 10 positional indolocarbazole (ICz) isomers substituted with dicyanomethylene groups connected via para or meta positions are computationally investigated with the aim of exploring the efficiency of structural isomerism and su
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6d9b3d8e7ea205449572137877d3e113
https://hdl.handle.net/10045/124521
https://hdl.handle.net/10045/124521
Autor:
Amel Derradji, Víctor Bonal, Jishan Wu, Francesco Scotognella, Pedro G. Boj, Fernando Gordillo, Giuseppe M. Paternò, Guglielmo Lanzani, Yanwei Gu, José M. Villalvilla, José A. Quintana, María A. Díaz-García, Juan C. Sancho-García, Rafael Muñoz-Mármol, Juan Casado, Aaron M. Ross
Publikováno v:
RUA. Repositorio Institucional de la Universidad de Alicante
Universidad de Alicante (UA)
Advanced Functional Materials
Universidad de Alicante (UA)
Advanced Functional Materials
The search of compounds emitting in the near-infrared (NIR) has been accelerated owing to their use in biomedical and telecommunications applications. In this regard, nanographenes (NGs) are attractive materials adequate for integration with other te
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6204b18eec16bcd2483faee1fe794f0e
http://hdl.handle.net/11311/1189968
http://hdl.handle.net/11311/1189968
Autor:
Joaquín Fernández-Rossier, Ricardo Ortiz, Noel García-Martínez, Roberto A. Boto, Juan C. Sancho-García, Manuel Melle-Franco
Publikováno v:
RUA. Repositorio Institucional de la Universidad de Alicante
Universidad de Alicante (UA)
Universidad de Alicante (UA)
A variety of planar π-conjugated hydrocarbons such as heptauthrene, Clar’s goblet and, recently synthesized, triangulene have two electrons occupying two degenerate molecular orbitals. The resulting spin of the interacting ground state is often co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2941922b539951ebae2100ced1908124
http://hdl.handle.net/10045/96028
http://hdl.handle.net/10045/96028
Publikováno v:
RUA. Repositorio Institucional de la Universidad de Alicante
Universidad de Alicante (UA)
Universidad de Alicante (UA)
Noncovalent interactions drive the self-assembly of weakly interacting molecular systems to form supramolecular aggregates, which play a major role in nanotechnology and biochemistry. In this work, we present a thorough assessment of the performance
Publikováno v:
RUA. Repositorio Institucional de la Universidad de Alicante
Universidad de Alicante (UA)
Universidad de Alicante (UA)
In this work, we present a thorough assessment of the performance of some representative double-hybrid density functionals (revPBE0-DH-NL and B2PLYP-NL) as well as their parent hybrid and GGA counterparts, in combination with the most modern version
Autor:
Juan C. Sancho-García
Publikováno v:
Chemical Physics Letters. 511:172-175
We have investigated the strong correlation effects which are present in a chain model exclusively composed of hydrogen atoms, upon concerted dissociation of all of them, via different cost-effective methods based on DFT or scaled variants of MP2 the
Publikováno v:
Journal of Chemical Theory and Computation. 7:2068-2077
This work presents a thorough quantum chemical study of the terthiophene-tetracyanoquinodimethane complex as a model for π-π donor-acceptor systems. Dispersion-corrected hybrid (B3LYP-D) and double hybrid (B2PLYP-D), hybrid meta (M06-2X and M06-HF)
Publikováno v:
Chemical Physics Letters. 499:146-151
Computational methods are used recently as reliable tools to uncover the properties of novel conjugated organic materials and understand the physico-chemical mechanism that ultimately controls the overall organic-based device efficiency. Since modell
Autor:
Juan C. Sancho-García
Publikováno v:
Chemical Physics Letters. 468:138-142
Quantum-chemical calculations of energy difference between ethene/benzenium ion complex and its fragments are reported. We pursue the greatest accuracy by tackling first a focal-point analysis to robustly estimate the fleetingness of the molecule. Pr
Autor:
Nurhuda Manshoor, Patrick Trouillas, Imene Bayach, Muhammad Iqbal Choudhary, Jean-Frédéric F. Weber, Juan C. Sancho-García
Four new oligostilbenes, including one dimer and three tetramers of resveratrol, that is, heimiols B–E (1–4) were isolated from the heartwood of Neobalanocarpus heimii (Dipterocarpaceae), together with thirteen known resveratrol oligomers (5–17
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1514591e7b03fd28d9ecd5f27de1073e
https://hdl.handle.net/10045/58098
https://hdl.handle.net/10045/58098