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Listar por palabra clave "DFT"

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A heterogeneous mechanism for the catalytic decomposition of hydroperoxides and oxidation of alkanes over CeO2 nanoparticles: A combined theoretical and experimental study

López Auséns, Javier Tirso; Boronat Zaragoza, Mercedes; Concepción Heydorn, Patricia; Chouzier, Sandra; Mastroianni, Sergio; Corma Canós, Avelino (Elsevier, 2016)

[EN] A nanoparticulate CeO2 catalyst is presented that is able to oxidize cyclohexane to K/A-oil (a mixture of cyclohexanone and cyclohexanol) using hydroperoxides as oxidizing species. The improvement in selectivity with ...
A New Highly Selective Chromogenic and Fluorogenic Chemosensor for Copper (II)

Quindt, M. I.; Gutiérrez, Leandro G.; Kneeteman, M. N.; Mancini, P.M.E.; Parra Alvarez, Margarita; Gil Grau, Salvador; Costero, Ana M. (Bentham Science, 2018)

[EN] A new fluorogenic and chromogenic probe (L) for the selective, sensitive and naked-eye detection of Cu2+ is reported. Complexation constant, complex stoichiometry and quantum chemical (DFT) calculation for Cu2+ complex ...
A new mechanism for internal nucleophilic substitution reactions

Aurell, Maria J.; González-Cardenete, Miguel A.; Zaragoza, Ramon J. (The Royal Society of Chemistry, 2018)

[EN] A new mechanism for the classic internal nucleophilic substitution reactions SNi by means of computational studies in the gas-phase, DCM and acetonitrile is reported. Despite the importance of the SNi mechanism, since ...
A new molecular pathway allows the chemoselective reduction of nitroaromatics on non-noble metal catalysts

Millán-Cabrera, Reisel; Liu, Lichen; Boronat Zaragoza, Mercedes; Corma Canós, Avelino (Elsevier, 2018-08)

[EN] At difference with noble metals, the oxophylic character of non-noble metals strongly facilitates the rupture of the N-O bonds in nitrobenzene, yielding nitrosobenzene as primary reaction intermediate. By combining ...
A theoretical study on NHC-catalysed enantioselective cycloaddition of ketenes and 3-aroylcoumarins: mechanism and enantioselectivity

Zaragoza, Ramón J.; Aurell, Maria J.; González-Cardenete, Miguel A (The Royal Society of Chemistry, 2018)

[EN] The NHC-catalysed enantioselective cycloaddition of ketenes to 3-aroylcoumarins to yield dihydrocoumarin-fused dihydropyranones has been investigated using DFT methods at the B3LYP/6-31G* and MPWB1K/6-311G** computational ...
Ammonia-Containing Species Formed in Cu-Chabazite As Per In SituEPR, Solid-State NMR, and DFT Calculations

Moreno González, Marta; Hueso Fuentes, Beatriz; Boronat Zaragoza, Mercedes; Blasco Lanzuela, Teresa; Corma Canós, Avelino (American Chemical Society, 2015-03-19)

Nowadays, the most attractive technology for the elimination of nitric oxides from the exhaust gas of diesel vehicles is the selective catalytic reduction with ammonia (NH3-SCR-NOx) using Cu zeolite with the chabazite ...
Chemical and Structural Parameter Connecting Cavity Architecture, Confined Hydrocarbon Pool Species, and MTO Product Selectivity in Small-Pore Cage-Based Zeolites

Ferri-Vicedo, Pau; Li, Chengeng; Paris, Cecilia; Vidal Moya, José Alejandro; Moliner Marin, Manuel; Boronat Zaragoza, Mercedes; Corma Canós, Avelino (American Chemical Society, 2019-12-06)

[EN] The catalysts used in the methanol-to-olefins (MTO) reaction are considered dual systems comprising an inorganic zeolite framework and organic compounds hosted inside that act as cocatalysts. The influence of zeolite ...
Combined Spectroscopic and Computational Study of Nitrobenzene Activation on Non-Noble Metals-Based Mono- and Bimetallic Catalysts

Millán-Cabrera, Reisel; Soriano Rodríguez, Mª Dolores; Cerdá-Moreno, Cristina; Boronat Zaragoza, Mercedes; Concepción Heydorn, Patricia (MDPI AG, 2021-08)

[EN] In this paper, substituted anilines are industrially obtained by direct hydrogenation of nitroaromatic compounds with molecular H-2 using metals as catalysts. Previous theoretical studies proposed that the mechanism ...
Combined theoretical and spectroscopic mechanistic studies for improving activity and selectivity in heterogeneous catalysis

Boronat Zaragoza, Mercedes; Concepción Heydorn, Patricia (Elsevier, 2017-05-01)

[EN] By combining theoretical modelling, in situ spectroscopy and kinetic studies it is possible to understand, at the molecular level, the role that the different types of active centres co-existing on real heterogeneous ...
Control of the Reaction Mechanism of Alkylaromatics Transalkylation by Means of Molecular Confinement Effects Associated to Zeolite Channel Architecture

Margarit Benavent, Vicente Juan; OSMAN, MOGAHID; Al-Khattaf, Sulaiman; Martínez, Cristina; Boronat Zaragoza, Mercedes; Corma Canós, Avelino (American Chemical Society, 2019-07-05)

[EN] Transalkylation of alkylaromatics catalyzed by acid zeolites is a process widely employed in the petrochemical industry for upgrading aromatic fractions. The reaction mechanism is complex as it can proceed either by ...
Copper-zinc/chitosan complex hydrogels: Rheological, degradation and biological properties

Loncarevic, Andrea; Malbasa, Zoran; Kovacic, Marin; Ostojic, Karla; Angaits, Ange; Skoko, Zeljko; Szpunar, Joanna; Urlic, Inga; Gallego-Ferrer, Gloria; Rogina, Anamarija (Elsevier, 2023-11-01)

[EN] Polymer hydrogels crosslinked by therapeutic metal ions have attracted increased interest in recent years due to their unique and versatile properties. Chitosan hydrogels are widely investigated for various biomedical ...
Delafossite as hole transport layer a new pathway for efficient perovskite-based solar sells: Insight from experimental, DFT and numerical analysis

Bouich, Amal; Cerutti Torres, Joeluis; Chfii, Hasnae; Marí-Guaita, Julia; Khattak, Yousaf Hameed; Baig, Faisal; Marí, B.; Palacios, Pablo (Elsevier, 2023-01-15)

[EN] Herein, we propose a successful technique to produce delafossite materials that can be applied as Hole Transport Layer (HTL) in inorganic lead halide Perovskite solar cells (PSCs). The delafossite CuMO2, where M = Al, ...
DFT vs DCT: un ejemplo visual de uso mediante OpenCV

Agustí Melchor, Manuel (Universitat Politècnica de València, 2019-07-01)

Muchas veces leemos sobre el caso 1D de correspondencia de representación de señales en el dominio del tiempo y de la frecuencia. Es un tópico ineludible del procesado digital de señal que existe una correspondencia entre ...
Diagnosis of electric induction machines in non-stationary regimes working in randomly changing conditions

Vedreño Santos, Francisco Jose (Universitat Politècnica de València, 2013-12-02)

Tradicionalmente, la detección de faltas en máquinas eléctricas se basa en el uso de la Transformada Rápida de Fourier ya que la mayoría de las faltas pueden ser diagnosticadas con ella con seguridad si las máquinas operan ...
Effects of cage topology on ethylene adsorption mechanism in silver exchanged CHA and RHO zeolites: An Inelastic Neutron Scattering and Density Functional study

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 ...
Enhanced Stability of Cu Clusters of Low Atomicity against Oxidation. Effect on the Catalytic Redox Process

Concepción Heydorn, Patricia; Boronat Zaragoza, Mercedes; García García, Saray; Fernández-Villanueva, Estefanía; Corma Canós, Avelino (American Chemical Society, 2017)

[EN] By a combination of theoretical modeling and XPS and SERS spectroscopic studies, it has been found that it is possible to stabilize metallic copper species under oxidizing reaction conditions by adjusting the atomicity ...
Estimación de la altura de la X en imágenes de páginas de texto manuscrito

Carrasco Gómez, Pascual Andrés (Universitat Politècnica de València, 2016-09-13)

[ES] En la actualidad existen grandes volúmenes de imágenes que representan textos manuscritos digitalizados, estas imágenes han sido tomadas con dispositivos completamente diferentes a causa del avance tecnológico a lo ...
Experimental and computational aspects of green corrosion inhibition for low carbon steel in HCl environment using extract of Chamaerops humilis fruit waste

Eddahhaoui, Fatima-Zahra; Najem, Ayoub; Elhawary, Maha; Boudalia, Maria; Campos, Othon S.; Tabyaoui, Mohamed; Garcia-Anton, Jose; Bellaouchou, Abdelkbir; Amin, Hatem M. A. (Elsevier, 2024-03-15)

[EN] The inhibition effect of a methanolic extract of Chamaerops humilis (CHFE) on the corrosion of low-carbon steel in 1 M HCl solution was evaluated by weight loss, potentiodynamic polarization and electrochemical impedance ...
Generation of defects on oxide supports by doping with metals and their role in oxygen activation

Boronat Zaragoza, Mercedes; Corma Canós, Avelino (Elsevier, 2011-07-01)

Doping of anatase TiO2 with Au and Fe has been investigated using DFT methods. The geometry distortion, charge and spin density distribution in the lattice and oxygen vacancy formation energies calculated for the Au- and ...
Mechanism of selective alcohol oxidation to aldehydes on gold catalysts: influence of surface roughness on reactivity

Boronat Zaragoza, Mercedes; Corma Canós, Avelino; Illas, Francesc; Radilla, Juan; Ródenas, Tania; Sabater Picot, Mª José (Elsevier, 2011)

[EN] The complete reaction pathway for the selective alcohol oxidation to aldehyde has been obtained from periodic density functional theory (DFT) calculations on a series of catalyst models having Au atoms with different ...