Search Results - "Bellarosa, Luca"

Unique Reaction Path in Heterogeneous Catalysis: The Concerted Semi-Hydrogenation of Propyne to Propene on CeO2 by García-Melchor, Max, Bellarosa, Luca, López, Núria

“…Despite its ubiquity in homogeneous and enzymatic catalysis, concerted mechanisms have been overlooked for heterogeneously catalyzed reactions. The elusive…”
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Solvent-Dependent Cation Exchange in Metal-Organic Frameworks by Brozek, Carl K., Bellarosa, Luca, Soejima, Tomohiro, Clark, Talia V., López, Núria, Dincă, Mircea

“…We investigated which factors govern the critical steps of cation exchange in metal–organic frameworks by studying the effect of various solvents on the…”
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Dynamic DMF Binding in MOF‑5 Enables the Formation of Metastable Cobalt-Substituted MOF‑5 Analogues by Brozek, Carl K, Michaelis, Vladimir K, Ong, Ta-Chung, Bellarosa, Luca, López, Núria, Griffin, Robert G, Dincă, Mircea

“…Multinuclear solid-state nuclear magnetic resonance, mass spectrometry, first-principles molecular dynamics simulations, and other complementary evidence…”
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Diversity at the Water–Metal Interface: Metal, Water Thickness, and Confinement Effects by Bellarosa, Luca, García-Muelas, Rodrigo, Revilla-López, Guillem, López, Núria

“…The structure and properties of water films in contact with metal surfaces are crucial to understand the chemical and electrochemical processes involved in…”
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How Theoretical Simulations Can Address the Structure and Activity of Nanoparticles by Carchini, Giuliano, Almora-Barrios, Neyvis, Revilla-López, Guillem, Bellarosa, Luca, García-Muelas, Rodrigo, García-Melchor, Max, Pogodin, Sergey, Błoński, Piotr, López, Núria

“…Theoretical simulations in the field of heterogeneous catalysis started about two decades ago when the main goal was to understand the activation of small…”
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On the Mechanism Behind the Instability of Isoreticular Metal-Organic Frameworks (IRMOFs) in Humid Environments by Bellarosa, Luca, Castillo, Juan Manuel, Vlugt, Thijs, Calero, Sofía, López, Núria

“…Increasing the resistance to humid environments is mandatory for the implementation of isoreticular metal–organic frameworks (IRMOFs) in industry. To date, the…”
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Correction to Unique Reaction Path in Heterogeneous Catalysis: The Concerted Semi-Hydrogenation of Propyne to Propene on CeO 2 by García-Melchor, Max, Bellarosa, Luca, López, Núria

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Unique Reaction Path in Heterogeneous Catalysis: The Concerted Semi-Hydrogenation of Propyne to Propene on CeO 2 by García-Melchor, Max, Bellarosa, Luca, López, Núria

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Highly Efficient Redox Isomerisation of Allylic Alcohols Catalysed by Pyrazole-Based Ruthenium(IV) Complexes in Water: Mechanisms of Bifunctional Catalysis in Water by Bellarosa, Luca, Díez, Josefina, Gimeno, José, Lledós, Agustí, Suárez, Francisco J., Ujaque, Gregori, Vicent, Cristian

“…The catalytic activity of ruthenium(IV) ([Ru(η3:η3‐C10H16)Cl2L]; C10H16=2,7‐dimethylocta‐2,6‐diene‐1,8‐diyl, L=pyrazole, 3‐methylpyrazole,…”
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When the Solvent Locks the Cage: Theoretical Insight into the Transmetalation of MOF‑5 Lattices and Its Kinetic Limitations by Bellarosa, Luca, Brozek, Carl K, García-Melchor, Max, Dincă, Mircea, López, Núria

“…Transmetalation is an innovative postsynthetic strategy for tailoring the properties of metal–organic frameworks (MOFs), allowing stable unprecedented metal…”
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Strategies to Simultaneously Enhance the Hydrostability and the Alcohol–Water Separation Behavior of Cu-BTC by Gutiérrez-Sevillano, Juan J, Dubbeldam, David, Bellarosa, Luca, López, Nuria, Liu, Xin, Vlugt, Thijs J. H, Calero, Sofía

“…Metal–organic frameworks with open metal sites such as Cu-BTC have the potential to improve separations of molecules of differing polarities. In the Cu-BTC…”
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Structure, Activity, and Deactivation Mechanisms in Double Metal Cyanide Catalysts for the Production of Polyols by Almora-Barrios, Neyvis, Pogodin, Sergey, Bellarosa, Luca, García-Melchor, Max, Revilla-López, Guillem, García-Ratés, Miquel, Vázquez-García, Ana Belén, Hernández-Ariznavarreta, Pedro, López, Núria

“…Polyether polyols are used widely in the plastic and coating industries in the form of polyurethanes. The polymerization of epoxides can be catalyzed by double…”
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Corrigendum: Solvent-Dependent Cation Exchange in Metal-Organic Frameworks by Brozek, Carl K., Bellarosa, Luca, Soejima, Tomohiro, Clark, Talia V., López, Núria, Dincă, Mircea

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Interactions in Concentric Carbon Nanotubes:  The Radius vs the Chirality Angle Contributions by Bellarosa, Luca, Bakalis, Evangelos, Melle-Franco, Manuel, Zerbetto, Francesco

“…In multiwall carbon nanotubes in general, and in double wall carbon nanotubes, DWCNTs, in particular, the guest−host interactions depend primarily on the…”
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Rearrangement of Tridentate [OSO]-Type Ligands and Migratory Insertion Reaction Mechanisms in Cyclopentadienyl Tantalum Complexes by Fernández-Gallardo, Jacob, Bellarosa, Luca, Ujaque, Gregori, Lledós, Agustí, Ruiz, María José, Fandos, Rosa, Otero, Antonio

“…The mechanism of the isocyanide migratory insertion into the metal–carbon bond of monocylopentadienyltantalum dimethyl derivatives with [OSO]2– tridentate…”
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Enantiomeric Excesses and Electronic Chirality Measure by Bellarosa, Luca, Zerbetto, Francesco

“…We present an approach to measure the amount of chirality in the electronic wave function and apply it to the study of a set of asymmetric aminohydroxylation…”
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Dinuclear Dicyclopentadienyl Titanium Complexes with Bridging Cyclopentadienylsiloxo Ligands by Postigo, Lorena, Bellarosa, Luca, Sánchez-Nieves, Javier, Royo, Pascual, Lledós, Agustí, Mosquera, Marta E. G

“…Addition of 1 equiv of TlCp to compound [(TiCl2)2(μ-{(η5-C5Me4SiMeO)2(μ-O)})] (A) at 80 °C gave a mixture with different molar ratios of the two possible…”
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Correction to Unique Reaction Path in Heterogeneous Catalysis: The Concerted Semi-Hydrogenation of Propyne to Propene on CeO2 by García-Melchor, Max, Bellarosa, Luca, López, Núria

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Continuous Chirality Measure in Reaction Pathways of Ruthenium-Catalyzed Transfer Hydrogenation of Ketones by Handgraaf, Jan-Willem, Reek, Joost N. H., Bellarosa, Luca, Zerbetto, Francesco

“…Here we report theoretical studies on the ruthenium‐catalyzed reduction of acetophenone (and 2‐hexanone) with the intent of understanding the relative roles of…”
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