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Issue Date	Title	Author(s)
8-Aug-2021	Mixed-valence gold bis (diselenolene) complex turning metallic under pressure.	Le Gal, Yann; Cui, Hengbo; Alemany i Cahner, Pere; Canadell, Enric, 1950-; Kato, Reizo; Roisnel, Thierry; Dorcet, Vincent; Fourmigué, M.; Lorcy, Dominique
2022	Stability of oxidized states of free-standing and ceria-supported PtOx particles	Quinlivan Domínguez, Jon E.; Neyman, Konstantin M.; Bruix, Albert
2022	Quantifying interactions on interfaces between metal partic¬les and oxide supports in catalytic nanomaterials	Neyman, Konstantin M.; Kozlov, Sergey
16-Jul-2022	Molecular dynamics simulations of an alfa-synuclein NAC domain fragment with a ff14IDPSFF IDP-specific force field suggest beta-sheet intermediate states of fibrillation	Privat, Cristian; Madurga Díez, Sergio; Mas i Pujadas, Francesc; Rubio Martínez, Jaime
10-Jun-2022	Adsorption of flexible proteins in the 'wrong side' of the isoelectric point: Casein macropeptide as a model system	Blanco Andrés, Pablo M.; Achetoni, Micaela M.; Garcés, Josep Lluís; Madurga Díez, Sergio; Mas i Pujadas, Francesc; Baieli, María F.; Narambuena, Claudio F.
20-May-2022	Shedding light on the binding mechanism of kinase inhibitors BI-2536, Volasetib and Ro-3280 with their pharmacological target PLK1	Fernandez-Sainz, Jesús; Pacheco-Linan, Pedro J.; Granadino Roldán, José M.; Bravo, Ivan; Rubio Martínez, Jaime; Albaladejo, Jose; Garzón, Andrés
11-Mar-2022	Nanostructuring determines poisoning: Tailoring CO adsorption on PtCu bimetallic nanoparticles.	Vega Dominguez, Lorena; García Cardona, Julia; Viñes Solana, Francesc; Cabot Julià, Pere-Lluís; Neyman, Konstantin M.
6-Aug-2021	Chemical ordering in Pt-Au, Pt-Ag and Pt-Cu nanoparticles from density functional calculations using a topological approach	Vega Dominguez, Lorena; Aleksandrov, Hristiyan A.; Farris, Riccardo; Bruix, Albert; Viñes Solana, Francesc; Neyman, Konstantin M.
2021	AgPd, AuPd, and AuPt nanoalloys with Ag- or Au-rich compositions: Modeling chemical ordering and optical properties	Danielis, Nicola; Vega Dominguez, Lorena; Fronzoni, Giovanna; Stener, Mauro; Bruix, Albert; Neyman, Konstantin M.
24-Jan-2021	CO oxidation activity of Pt/CeO2 catalysts below 0ºC: Platinum loading effects	Boronin, A.I.; Slavinskaya, E.M.; Figueroba Sánchez, Alberto; Stadnichenko, A.I.; Kardash, T.Yu.; Stonkus, O.A.; Fedorova, E.A.; Muravev, V.V.; Svetlichnyi, V.A.; Bruix Fusté, Albert; Neyman, Konstantin M.
22-Nov-2021	Discovery of diverse natural products as inhibitors of SARS-CoV-2 Mpro protease through virtual screening	Rubio Martínez, Jaime; Jiménez-Alesanco, Ana; Ceballos-Laita, Laura; Ortega Alarcón, David; Vega, Sonia; Calvo, Cristina; Benítez, Cristina; Abian, Olga; Velázquez-Campoy, Adrián; Thomson, Timothy; Granadino Roldán, José M.; Gómez-Gutiérrez, Patricia; Pérez González, Juan J.
28-Dec-2020	Fragment Dissolved molecular dynamics: A systematic and efficient method to locate binding sites.	Privat-Contreras, Cristian; Granadino Roldán, José M.; Bonet, Jordi; Santos Tomas, M.; Pérez González, Juan J.; Rubio Martínez, Jaime
23-Mar-2020	Molecular Determinants for the Activation/Inhibition of Bak Protein by BH3 Peptides	Vila-Julià, Guillem; Granadino Roldán, José M.; Pérez González, Juan J.; Rubio Martínez, Jaime
1-Jan-2020	Multigram scale synthesis of polycyclic lactones and evaluation of antitumor and other biological properties	Grau, Laura; Romero, Manel; Privat-Contreras, Cristian; Presa, Daniela; Viñas, Miquel; Morral, Jordi; Pors, Klaus; Rubio Martínez, Jaime; Pujol Dilmé, M. Dolors
20-Jan-2022	Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides	Mazheika, Aliaksei; Wang, Yang-Gang; Valero Montero, Rosendo; Viñes Solana, Francesc; Illas i Riera, Francesc; Ghiringelli, Luca M.; Levchenko, Sergey V.; Scheffler, Matthias
22-Jun-2021	Competition of quantum effects in H2/D2 sieving in narrow single-wall carbon nanotubes	Mondelo-Martell, Manel; Huarte Larrañaga, Fermín
22-Dec-2021	Unravelling Morphological and Topological Energy Contributions of Metal Nanoparticles	Vega Dominguez, Lorena; Viñes Solana, Francesc; Neyman, Konstantin M.
6-Sep-2021	Effect of Cr3+ doped on electronic and magnetic properties of SrFe12O19 by first‐principles study	Hmok, HLinh; Betancourt, I.; Martínez-Aguilar, E.; Ribas Ariño, Jordi; Raymond Herrera, Oscar
22-Jul-2021	Low temperature structures and magnetic interactions in the organic-based ferromagnetic and metamagnetic polymorphs of decamethylferrocenium 7,7,8,8-tetracyano- p-quinodimethanide, [FeCp*2]¿+[TCNQ]¿−	Lapidus, Saul H.; Stephens, Peter W.; Fumanal Quintana, María; Ribas Ariño, Jordi; Novoa Vide, Juan J.; DaSilva, Jack G.; Rheingold, Arnold L.; Miller, Joel S.
21-Dec-2021	Accurate calculation of spin-state energy gaps in Fe(iii) spin-crossover systems using density functional methods	Vidal, Daniel; Cirera Fernández, Jordi; Ribas Ariño, Jordi

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