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Issue Date	Title	Author(s)
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
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

Recent Submissions

Determining the chemical ordering in nanoalloys by considering atomic coordination types

Mechanochemistry of degree two.

Revisiting the structure and properties of mid-valent monopentamethylcyclopentadienylchromium complexes

Bioengineering fascicle-like skeletal muscle bioactuators via pluronic-assisted co-axial 3D bioprinting (PACA-3D)

Exploring nickel-catalyzed organochalcogen synthesis via cross-coupling of benzonitrile and alkyl chalcogenols with computational tools