Misturini, Alechania; Altundal, Ömer F.; García-Aznar, Pablo; Kariminasab, Sara; SASTRE NAVARRO, GERMAN IGNACIO(John Wiley & Sons, 2023-11)
[EN] Intracrystalline zeolite silanol defect groups (& EQUIV;SiOH) were modelled in silicalite (silica ZSM-5, MFI) using experimental data. We make a molecular dynamics study on the self-diffusivity of benzene in silicalite ...
De Marcos-Galán, Alessandra; E Silva de Almeida, Gabrielli Maria; Martinez-Ortigosa, Joaquin; SASTRE NAVARRO, GERMAN IGNACIO; Jiménez-Ruiz, M.; Rey Garcia, Fernando; Blasco Lanzuela, Teresa(Elsevier, 2024-03-01)
[EN] Zeolite-based adsorbents have been successfully used for many challenging separations due to their tunable properties. A particularly notable application involves the separation of light olefins from paraffins, wherein ...
Cabrera-García, Alejandro; Checa-Chavarria, Elisa; Pacheco-Torres, Jesús; Bernabeu-Sanz, Angela; Vidal Moya, José Alejandro; Rivero-Buceta, Eva María; Sastre Navarro, German Ignacio; Fernandez Jover, Eduardo; Botella Asuncion, Pablo(The Royal Society of Chemistry, 2018-04-14)
[EN] The development of contrast agents (CAs) for Magnetic Resonance Imaging (MRI) with T-1-T-2 dual-mode relaxivity requires the accurate assembly of T-1 and T-2 magnetic centers in a single structure. In this context, ...
Yang, Huiru; Tian, Liang; Grirrane, Abdessamad; García-Baldoví, Alberto; Hu, Jiajun; Sastre Navarro, German Ignacio; Hu, Changwei; García Gómez, Hermenegildo(American Chemical Society, 2023-11-08)
[EN] Photodecarboxylation of biomass-derived fatty acids to alkanes offers significant potential to obtain hydrocarbons and economic benefits due to the mild conditions and high activity. Herein, the photodecarboxylation ...
Pulido Junquera, Maria Angeles(Universitat Politècnica de València, 2008-05-06)
En el presente trabajo se estudia el papel de las moléculas orgánicas, de los átomos de Ge y de los aniones fluoruro, F-, en la síntesis de materiales zeolíticos mediante el uso de técnicas computacionales basadas en ...
Gómez Hernández, Diego Armando(Universitat Politècnica de València, 2012-01-24)
En este estudio se presenta la evaluación de los sitios, de la capacidad (gravimétrica y volumétrica) y de la energía de adsorción de hidrógeno en el MOF-5 a través de cálculos químico-cuánticos semi-empíricos (PM6) y ab ...
Jiménez-Ruiz, M.; Gahle, D. S.; Lemishko, T.; Valencia Valencia, Susana; SASTRE NAVARRO, GERMAN IGNACIO; Rey Garcia, Fernando(American Chemical Society, 2020-03-05)
[EN] A combined study of inelastic neutron scattering and ab initio molecular dynamics simulations has been performed in order to study the water-acid site interaction in zeolite chabazite with a ratio Si/Al = 16 that ...
Gomez, Diego A.; Sastre Navarro, German Ignacio(Royal Society of Chemistry, 2011)
[EN] The adsorption of hydrogen in MOFs takes place mainly close to the inorganic secondary building unit (IBU). The adsorption capacities on MIL-88, UiO-66, MIL-47 and MFU-1 were investigated. Quantum chemical calculations ...
Giménez-Marqués, Mónica; Calvo Galve, Néstor; Palomino Roca, Miguel; Valencia Valencia, Susana; Rey Garcia, Fernando; SASTRE NAVARRO, GERMAN IGNACIO; Vitorica-Yrezabal, Iñigo J.; Jiménez-Ruiz, Mónica; Rodríguez-Velamazán, J. Alberto; González, Miguel A.; Jorda Moret, Jose Luis; Coronado, Eugenio; Minguez Espallargas, Guillermo(The Royal Society of Chemistry, 2017-04-01)
[EN] Discrimination between different gases is an essential aspect for industrial and environmental applications involving sensing and separation. Several classes of porous materials have been used in this context, including ...
Miró, Paula; Gomez-Mendoza, Miguel; SASTRE NAVARRO, GERMAN IGNACIO; Cuquerella Alabort, Maria Consuelo; Miranda Alonso, Miguel Ángel; Marín García, Mª Luisa(John Wiley & Sons, 2019-05-17)
[EN] Benzophenone (BP) and drugs containing the BP chromophore, such as the non-steroidal anti-inflammatory drug ketoprofen, have been widely reported as DNA photo-sensitizers through triplet-triplet energy transfer (TTET). ...
Alamdari, Parisa; Sharif, Farhad; Mazinani, Saeedeh; SASTRE NAVARRO, GERMAN IGNACIO; García Gómez, Hermenegildo(The Royal Society of Chemistry, 2023-04-12)
[EN] Graphene has emerged as an exciting material because of its widespread applications resulting from its unique properties. Nano-scale engineering of graphene's structure is one of the most active research areas aimed ...
Lemishko, Tetiana(Universitat Politècnica de València, 2019-05-02)
[ES] En esta tesis se realiza un estudio de acidez de zeolita LTA con la relación Si/Al 5 y 40 utilizando la técnica de dispersión inelástica de neutrones (INS) en combinación con otras tecnicas como la modelización ...
Lemishko, Tetiana; Valencia Valencia, Susana; Rey Garcia, Fernando; Jiménez-Ruiz, Mónica; Sastre Navarro, German Ignacio(American Chemical Society, 2016-11-03)
The presence of Bronsted acid sites (SiOHAl) is crucial in many of the applications of zeolites in petroleum refining and related industries. This acidity relies on the number and location of acid sites, but the latter is ...
Combariza Montañez, Aldo Fabrizzio; Sastre Navarro, German Ignacio(2011-06-23)
We report results of molecular dynamics simulations on the transient and equilibrium surface adsorption of
methane in a model Si-LTA zeolite structure with explicit silanol
terminal groups. Using probability occupancy ...
Pérez-Botella, Eduardo; Misturini, Alechania; Sala-Gascon, Andres; Palomino Roca, Miguel; Corma Canós, Avelino; SASTRE NAVARRO, GERMAN IGNACIO; Valencia Valencia, Susana; Rey Garcia, Fernando(American Chemical Society, 2020-12-10)
[EN] The adsorption of linear, monobranched and dibranched saturated hydrocarbons in the gasoline range has been studied on pure silica STW zeolite (Si-STW) by using pentane, hexane, and heptane isomers as model adsorbates. ...
Sastre Navarro, German Ignacio; Forneli Rubio, Mª Amparo; Almasan, Valer; Parvulescu, Vasile I.; García Gómez, Hermenegildo(Elsevier, 2017)
[EN] Adsorption of H-2/D-2 on graphene (G), graphene oxide (GO), single walled carbon nanotube (SWCNT), N-doped graphene [(N)G], and a sample of active carbon (C) has led to the detection of HD, indicating dissociative ...
Martínez Armero, Marta Evelia; Moliner Marin, Manuel; Sastre Navarro, German Ignacio; Rey Garcia, Fernando; Martínez, Cristina; Corma Canós, Avelino(Elsevier, 2016-01)
[EN] ITQ-39, a multipore zeolite with interconnected 12- and 10-ring channel systems, effectively catalyzes the alkylation of two low value naphtha fractions for the production of diesel range alkylaromatics. A catalytic ...
Rivero-Buceta, Eva María; Encheva, Mirela E.; Cech, Bradley; Fernández, Eduardo; SASTRE NAVARRO, GERMAN IGNACIO; Landry, Christopher C.; BOTELLA ASUNCION, PABLO(The Royal Society of Chemistry, 2023-08-03)
[EN] Many systems for controlled drug release have been developed using different types of nanoparticles modified with azobenzene moieties. In these systems, drug release is often triggered by UV irradiation (either direct ...
Misturini, Alechania(Universitat Politècnica de València, 2023-01-23)
[ES] Los métodos de química computacional se han empleado en el estudio de materiales de zeolita aplicados a procesos de separación. Se consideró un enfoque clásico, donde los campos de fuerza se seleccionaron durante los ...