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Issue Date	Title	Author(s)
25-May-2023	A Step forward toward selective activation/inhibition of Bak, a pro-apoptotic member of the Bcl-2 protein family: discovery of new prospective allosteric sites using molecular dynamics	Vila-Julia, Guillem; Perez, Juan J.; Rubio Martínez, Jaime
2011	Dimer-covering resonating-valence-bond treatment of single-walled zigzag carbon nanotubes	García Bach, Ma. de los Ángeles
14-Sep-2022	The template effect of a SiF62- guest drives the formation of a heteroleptic Fe(II) coordination helicate	Capó, Nuria; Barrios Moreno, Leoní Alejandra; Cardona, Joan; Ribas Ariño, Jordi; Teat, Simon J.; Roubeau, Olivier; Aromí Bedmar, Guillem
13-Apr-2023	Autochthonous peruvian natural plants as potential SARS-CoV-2 Mpro main protease inhibitors	Peralta Moreno, María Nuria; Anton-Muñoz, Vanessa; Ortega-Alarcon, David; Jimenez-Alesanco, Ana; Vega, Sonia; Abian, Olga; Velazquez-Campoy, Adrian; Thomson, Timothy M.; Granadino-Roldán, José Manuel; Machicado, Claudia; Rubio Martinez, Jaime
14-Feb-2023	Theoretical Analysis of Magnetic Coupling in the Ti2C Bare MXene	García-Romeral, Néstor; Morales-García, Ángel; Viñes Solana, Francesc; Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc
6-Mar-2023	States of Pt/CeO2 catalysts for CO oxidation below room temperature.	Slavinskaya, Elena M.; Stadnichenko, Andrey I.; Quinlivan Domínguez, Jon E.; Stonkus, Olga A.; Vorokhta, M.; míd, Břetislav; Castro-Latorre, Pablo; Bruix, Albert; Neyman, Konstantin M.; Boronin, Andrei I.
6-Apr-2022	Challenges of modeling nanostructured materials for photocatalytic water splitting	Samanta, Bipasa; Morales García, Ángel; Illas i Riera, Francesc; Goga, Nicolae; Anta, Juan Antonio; Calero, Sofia; Beberle-Hütter, Anja; Libisch, Florian; Muñoz-García, Ana B.; Pavone, Michele; Caspary Toroker, Maytal
17-Jan-2023	A Catastrophe Theory Based Model for Optimal Control of Chemical Reactions by means of Oriented Electric Fields	Bofill i Villà, Josep M.; Quapp, Wolfgang; Moreira, Ibério de Pinho Ribeiro; Ribas Ariño, Jordi; Severi, Marco; Albareda, Guillermo
25-May-2022	A generalized Frenkel-Kontorova model for a propagating austenite-martensite phase boundary: revisited numerically	Quapp, Wolfgang; Bofill i Villà, Josep M.
1-May-2022	In flow-based technologies: A new paradigm for the synthesis and processing of covalent-organic frameworks	Martinez-Bulit, Pablo; Sorrenti, Alessandro; Rodriguez San Miguel, David; Mattera, Michelle; Belce, Yonca; Xia, Yanming; Ma, Shenglin; Huang, Mu-Hua; Pané, Salvador; Puigmartí-Luis, Josep
6-Oct-2022	Cluster Beam Study of (MgSiO3)+-Based Monomeric Silicate Species and Their Interaction with Oxygen: Implications for Interstellar Astrochemistry	Mariñoso Guiu, Joan; Ghejan, Bianca Andreea; Bernhardt, Thorsten M.; Bakker, Joost M.; Lang, Sandra M.; Bromley, Stefan Thomas
22-Jun-2022	X‐ray Detectors With Ultrahigh Sensitivity Employing High Performance Transistors Based on a Fully Organic Small Molecule Semiconductor/Polymer Blend Active Layer	Tamayo, Adrián; Fratelli, Ilaria; Ciavatti, Andrea; Martínez Domingo, Carme; Branchini, Paolo; Colantoni, Elisabetta; Rosa, Stefania de; Tortora, Luca; Contillo, Adriano; Santiago, Raúl; Bromley, Stefan Thomas; Fraboni, Beatrice; Mas Torrent, Marta; Basiricò, Laura
27-Jul-2022	Efficient Routes for the Preparation of Urazole Radical Self-Assembled Monolayers on Gold Surfaces	Campos Lendinez, Ángel; Crivillers, Núria; Bromley, Stefan Thomas; Rovira, Concepció; Breton, Gary W.; Mas Torrent, Marta
18-Jun-2022	Effect of nanostructuring on the interaction of CO2 with molybdenum carbide nanoparticles	Jiménez-Orozco, Carlos; Figueras, Marc; Flórez, Elizabeth; Viñes Solana, Francesc; Rodriguez, José A.; Illas i Riera, Francesc
15-Jul-2022	Charting the Atomic C Interaction with Transition Metal Surfaces	Piqué, Oriol; Koleva, Iskra Z.; Bruix, Albert; Viñes Solana, Francesc; Aleksandrov, Hristiyan A.; Vayssilov, Georgi N.; Illas i Riera, Francesc
15-Mar-2022	Effect of oxygen termination on the interaction of first row transition metals with M2C MXenes and the feasibility of single-atom catalysts	Keyhanian, Masoomeh; Farmanzadeh, David; Morales García, Ángel; Illas i Riera, Francesc
11-Aug-2022	Carbon-doped anatase titania nanoparticles: similarities and differences with respect to bulk and extended surface models	Remesal, Elena R.; Morales García, Ángel
4-Mar-2022	Effect of the sulfur termination on the properties of Hf2CO2 MXene	Ougherb, Chewki; Ouahrani, Tarik; Badawi, Michael; Morales García, Ángel
6-Feb-2022	Theoretical calculations of the effect of nitrogen substitution on the structural, vibrational, and electronic properties of wolframite-type ScTaO4 at ambient conditions	Karaouzène, Lotfi I.; Ouahrani, Tarik; Morales García, Ángel; Errandonea, Daniel
17-Feb-2021	Combinatorial k-means clustering as a machine learning tool applied to diabetes mellitus type 2	Nedyalkova, Miroslava; Madurga Díez, Sergio; Simeonov, Vasil

Recent Submissions

Tailored Design of a Water-Based Nanoreactor Technology for Producing Processable Sub-40 nm 3D COFNanoparticles at Atmospheric Conditions

“On-The-Fly” Synthesis of Self-Supported LDH Hollow Structures Through Controlled Microfluidic Reaction-Diffusion Conditions

On-surface magnetocaloric effect for a Van der Waals Gd(III) 2D MOF grown on Si

Theoretical study of the mechanism of the hydrogen evolution reaction on the V2C MXene: Thermodynamic and kinetic aspects

Theoretical modelling of the Hydrogen evolution reaction on MXenes: A critical review