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Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB)) Collection home page

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 201
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Issue DateTitleAuthor(s)
Jan-2025Kinetico-mechanistic insights into the photodynamic process of AuI complexes with the CNC6H4NNC6H5 (iso-Ph) azobenzene ligandRaïch Panisello, Ot; Jover Modrego, Jesús; Puigjaner, Cristina; Ferrer García, Montserrat; Martínez López, Manuel, 1957-
1-Dec-2024A versatile luminescent probe for sensing and monitoring amyloid proteinsVázquez Bigas, Guillem; Espargaró Colomé, Alba; Caballero Hernández, Ana Belén; Di Pede Mattatelli, Ania; Busquets i Viñas, Ma. Antonia; Nawrot, Daria; Sabaté Lagunas, Raimon; Nicolás Galindo, Ernesto; Juárez Jiménez, Jordi; Gámez Enamorado, Patrick
8-May-2024New series of mononuclear β-diketonate cerium(iii) field induced single-molecule magnetsTubau Ribot, Ànnia; Gómez Coca, Silvia; Speed Castro, Saskia; Font Bardia, Ma. Mercedes; Vicente Castillo, Ramón
20-Sep-2024A Leap from Diradicals to Tetraradicals by Topological Control of π-Conjugation.Betkhoshvili, Sergi; Poater i Teixidor, Jordi; Moreira, Ibério de Pinho Ribeiro; Bofill i Villà, Josep M.
25-Jun-2025Ferrofluid-based bioink for 3d printed skeletal muscle tissues with enhanced force and magnetic responseFuentes Llanos, Judith; Guix Noguera, Maria; Cenev, Zoran M.; Bakenecker, Anna; Ruiz González, Noelia; Beaune, Grégory; Timonen, Jaakko V. I.; Sánchez Ordóñez, Samuel; Magdanz, Veronika
3-Jul-2024Field-Induced Slow Relaxation of the Magnetization in Two Families of [MIILnIII] ComplexesCosta Villén, Ernesto; Font Bardia, Ma. Mercedes; Mayans Ayats, Júlia; Escuer Fité, Albert
6-Aug-2024Size-Dependent Ab Initio Atomistic Thermodynamics from Cluster to Bulk: Application to Hydration of Titania NanoparticlesRecio-Poo, Miguel; Morales García, Ángel; Illas i Riera, Francesc; Bromley, Stefan Thomas
16-Feb-2024Comprehensive Density Functional and Kinetic Monte Carlo Study of CO2 Hydrogenation on a Well-Defined Ni/CeO2 Model Catalyst: Role of Eley-Rideal ReactionsLozano-Reis, Pablo; Gamallo Belmonte, Pablo; Sayós Ortega, Ramón; Illas i Riera, Francesc
8-Feb-2024Theoretical Prediction of Core-Level Binding Energies: Analysis of Unexpected ErrorsSousa Romero, Carmen; Bagus, Paul S.; Illas i Riera, Francesc
11-Oct-2024An Extension of the Stern–Volmer Equation for Thermally Activated Delayed Fluorescence (TADF) PhotocatalystsLimburg, Bart
3-Oct-2024Unveiling the synergy between surface terminations and Boron configuration in Boron-based Ti3C2 MXenes electrocatalysts for Nitrogen reduction reactionMeng, Ling; Viñes Solana, Francesc; Illas i Riera, Francesc
1-Jan-2024Pathway to Polyradicals: A Planar and Fully π-Conjugated Organic Tetraradical(oid)Betkhoshvili, Sergi; Moreira, Ibério de Pinho Ribeiro; Poater i Teixidor, Jordi; Bofill i Villà, Josep M.
6-Aug-2024Contrasting Metallic (Rh0) and Carbidic (2D-Mo2C MXene) Surfaces in Olefin Hydrogenation Provides Insights on the Origin of the Pairwise Hydrogen AdditionMeng, Ling; Pokochueva, Ekaterina; Chen, Zixuan; Fedorov, Alexey; Viñes Solana, Francesc; Illas i Riera, Francesc; Koptyug, Igor V.
1-Nov-2024An Unusual His/Asp Dyad Operates Catalysis in Agar-Degrading GlycosidasesSagiroglugil, Mert; Nin Hill, Alba; Ficko-Blean, Elizabeth; Rovira i Virgili, Carme
1-Dec-2025A Cartesian encoding graph neural network for crystal structure property prediction: application to thermal ellipsoid estimationSole Gomez, Jaume Alexandre; Mosella-Montoro, Albert; Cardona, Joan; Gómez Coca, Silvia; Aravena Ponce, Daniel Alejandro; Ruiz Sabín, Eliseo; Ruiz-Hidalgo, Javier
29-May-2024Atomic and Electronic Structures of Co-Doped In2O3 from Experiment and TheoryVoccia, Maria; Kapse, Samadhan; Sayago-Carro, Rocío; Gómez-Cerezo, Natividad; Fernández-García, Marcos; Kubacka, Anna; Viñes Solana, Francesc; Illas i Riera, Francesc
22-Sep-2024CO2 hydrogenation in Ru single atom catalyst encapsulated in silicalite: a DFT and microkinetic modelling studyCánovas Montes, Manuel Antonio; Gracia Gil, Alejandro; Sayós Ortega, Ramón; Gamallo Belmonte, Pablo
4-Oct-2024Determining the chemical ordering in nanoalloys by considering atomic coordination typesFarris, Riccardo; Neyman, Konstantin M.; Bruix Fusté, Albert
5-Dec-2024Mechanochemistry of degree two.Quapp, Wolfgang; Bofill i Villà, Josep M.
31-May-2025Revisiting the structure and properties of mid-valent monopentamethylcyclopentadienylchromium complexesCalvo-Molina, Adrián; Jover Modrego, Jesús; Pérez-Redondo, Adrián; Yélamos, Carlos
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 201
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Recent Submissions

Kinetico-mechanistic insights into the photodynamic process of AuI complexes with the CNC6H4NNC6H5 (iso-Ph) azobenzene ligand

A versatile luminescent probe for sensing and monitoring amyloid proteins

New series of mononuclear β-diketonate cerium(iii) field induced single-molecule magnets

A Leap from Diradicals to Tetraradicals by Topological Control of π-Conjugation.

Ferrofluid-based bioink for 3d printed skeletal muscle tissues with enhanced force and magnetic response

 

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