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pro vyhledávání: '"Angeles Peña-Gallego"'
A DFT study was carried out to explore the properties of two nonplanar π-conjugated systems that share dibenzo[a,e]-cyclooctatetraene (DBCOT) as a fundamental element. These systems were presented as molecules with potential use as tweezers and in o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::57ae7fb2385daa15b53a4d88f65fa102
https://doi.org/10.21203/rs.3.rs-2902816/v1
https://doi.org/10.21203/rs.3.rs-2902816/v1
Akademický článek
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Autor:
L. Estevez, Carlos Bravo Díaz, Ricardo Mosquera Castro, Sonia Losada Barreiro, M. Angeles Peña Gallego
Publikováno v:
EDULEARN Proceedings.
In previous issues we have reported some experiences with project-based learning. All of them were carried out by us when teaching fundamental concepts of Quantum Chemistry in a course placed in the second year of the Chemistry Degree. Introducing pr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2f7ef5a178259ca82761e3c31a481490
https://doi.org/10.21125/edulearn.2019.0920
https://doi.org/10.21125/edulearn.2019.0920
Autor:
M. Angeles Peña Gallego, David Ferro Costas, Ignacio Pérez Juste, R.A. Mosquera, Carlos Bravo Díaz
Publikováno v:
EDULEARN Proceedings.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e634c4d10f1eedf35a1f91851e366309
https://doi.org/10.21125/edulearn.2018.2755
https://doi.org/10.21125/edulearn.2018.2755
Autor:
Jose M. Hermida-Ramón, † Iván González-López, Jesús Rodríguez-Otero, ‡ and Angeles Peña-Gallego, Enrique M. Cabaleiro-Lago
Publikováno v:
The Journal of Physical Chemistry A. 109:5636-5644
Cycloaddition reactions of ethylene and formaldehyde to buta-1,3-dien-1-one and derivatives were studied by performing a density functional theory study with the 6-31+G* basis set. Reactants, products, and transition states for each reaction were loc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0e3f73d57801252627a32002a1f48780
https://doi.org/10.1021/jp050624x
https://doi.org/10.1021/jp050624x
Autor:
Jesús Rodríguez-Otero, † Santiago M. Varela-Varela, Jose M. Hermida-Ramón, ‡ and Angeles Peña-Gallego, Enrique M. Cabaleiro-Lago
Publikováno v:
The Journal of Organic Chemistry. 70:3921-3928
[reactions: see text] Electrocyclization reactions of (3Z)-1,3,5-hexatrienone and nitrogen derivatives were studied by performing density functional theory (DFT) calculations together with the 6-31+G* basis set. Reactants, products, and transition st
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5973cadacd8b74485861910fc4c3d58b
https://doi.org/10.1021/jo0477695
https://doi.org/10.1021/jo0477695
Publikováno v:
The Journal of organic chemistry. 67(18)
Ab initio MP2/6-31G(d,p) and density functional theory B3LYP/6-31G(d,p) calculations were performed to investigate the molecular structure of the active part of flavins in the oxidized and reduced forms, using lumiflavin as a model compound. The poss
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4c81d4ec9b7570607e28e8c1536ebe61
https://pubmed.ncbi.nlm.nih.gov/12201752
https://pubmed.ncbi.nlm.nih.gov/12201752
Autor:
Daniel R. Ramos, Paul G. Furtmüller, Christian Obinger, Ángeles Peña-Gallego, Ignacio Pérez-Juste, J. Arturo Santaballa
Publikováno v:
Antioxidants, Vol 12, Iss 2, p 303 (2023)
Electronic structure calculations using the density-functional theory (DFT) have been performed to analyse the effect of water molecules and protonation on the heme group of peroxidases in different redox (ferric, ferrous, compounds I and II) and spi
Externí odkaz:
https://doaj.org/article/8360308b68eb4e4c99615089eb75ac10
Autor:
Ani Ozcelik, Raquel Pereira-Cameselle, Ricardo A. Mosquera, Ángeles Peña-Gallego, J. Lorenzo Alonso-Gómez
Publikováno v:
Symmetry, Vol 11, Iss 10, p 1245 (2019)
It is well established that chiroptical responses, based on the unique reaction to circularly polarized light by chiral non-racemic systems, are sensitive to the stereochemistry of the featuring systems. This behavior has promoted the use of chiropti
Externí odkaz:
https://doaj.org/article/bb02f375fd534882a75f405fc3f3d7ab
Autor:
Silvia Castro-Fernández, Ángeles Peña-Gallego, Ricardo A. Mosquera, José Lorenzo Alonso-Gómez
Publikováno v:
Molecules, Vol 24, Iss 1, p 141 (2019)
The high sensitivity of chiroptical responses to conformational changes and supramolecular interactions has prompted an increasing interest in the development of chiroptical applications. However, prediction of and understanding the chiroptical respo
Externí odkaz:
https://doaj.org/article/a4d49e35181841d09a1e51222e61b512