Rodríguez Muñiz, Gemma María; Gómez-Mendoza, Miguel; Miró, Paula; García-Orduña, Pilar; SASTRE NAVARRO, GERMAN IGNACIO; Miranda Alonso, Miguel Ángel; Marín García, Mª Luisa(American Chemical Society, 2022-09-02)
[EN] Photosensitized thymine<>thymine (Thy<>Thy) formation and repair can be mediated by carbazole (Cbz). The former occurs from the Cbz triplet excited state via energy transfer, while the latter takes place from the ...
Miró Richart, Paula; Vayá Pérez, Ignacio; Sastre Navarro, German Ignacio; Jiménez Molero, María Consuelo; Marín García, Mª Luisa; Miranda Alonso, Miguel Ángel(Royal Society of Chemistry, 2016)
[EN] Through-bond triplet exciplex formation in donor-acceptor systems linked through a rigid bile acid scaffold has been demonstrated on the basis of kinetic evidence upon population of the triplet acceptors (naphthalene, ...
Sastre Navarro, German Ignacio; van den Bergh, Johan; Kapteijn, Freek; Denysenko, Dmytro; Volkmer, Dirk(Royal Society of Chemistry, 2014)
The metal-organic framework MFU-4 shows preferential adsorption of CO2 over N-2. This cannot be explained in terms of pore size only. Computational modelling suggests that the unique structure and flexibility of its small ...
Van Yperen-De Deine, Andy; Hendrickx, Kevin; Vanduyfhuys, Louis; Sastre Navarro, German Ignacio; Van Der Voort, Pascal; Van Speybroeck, Veronique; Hemelsoet, Karen(Springer Verlag (Germany), 2016-03-25)
[EN] The absorption properties of UiO-type metal-organic frameworks are computed using TD-DFT simulations on the organic linkers. A set of nine isoreticular structures, including the UiO-66 and UiO-67 materials and ...
Bushuev, Yuriy; Sastre Navarro, German Ignacio; de Julian-Ortiz, J.V.; Galvez, J.(American Chemical Society, 2012-11-29)
Water intrusion-extrusion in hydrophobic microporous AFI, IFR, MTW and TON pure silica zeolites (zeosils) has been investigated through molecular dynamics (MD) simulations. It was found that intruded water volumes correlate ...
León-Rubio, Santiago; SASTRE NAVARRO, GERMAN IGNACIO(American Chemical Society, 2021-02-03)
[EN] Force field-based calculations of all-silica zeolites show the role of fluoride as a structure-directing agent (SDA). Calculations of fully packed organic and fluoride SDAs were possible with an updated version of ...
Liu, Xuehua; Valero Cubas, Soledad; Argente, Estefanía; Sastre Navarro, Germán Ignacio(The Royal Society of Chemistry, 2018-10-01)
[EN] The recently presented software zeoGAsolver is discussed, which is based on genetic algorithms, with domain-dependent crossover and selection operators that maintain the size of the population in successive iterations ...