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 114
Issue DateTitleAuthor(s)
20-May-2022Shedding light on the binding mechanism of kinase inhibitors BI-2536, Volasetib and Ro-3280 with their pharmacological target PLK1Fernandez-Sainz, Jesús; Pacheco-Linan, Pedro J.; Granadino Roldán, José M.; Bravo, Ivan; Rubio Martínez, Jaime; Albaladejo, Jose; Garzón, Andrés
11-Mar-2022Nanostructuring 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-2021Chemical ordering in Pt-Au, Pt-Ag and Pt-Cu nanoparticles from density functional calculations using a topological approachVega Dominguez, Lorena; Aleksandrov, Hristiyan A.; Farris, Riccardo; Bruix, Albert; Viñes Solana, Francesc; Neyman, Konstantin M.
2021AgPd, AuPd, and AuPt nanoalloys with Ag- or Au-rich compositions: Modeling chemical ordering and optical propertiesDanielis, Nicola; Vega Dominguez, Lorena; Fronzoni, Giovanna; Stener, Mauro; Bruix, Albert; Neyman, Konstantin M.
24-Jan-2021CO oxidation activity of Pt/CeO2 catalysts below 0ºC: Platinum loading effectsBoronin, 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, Albert; Neyman, Konstantin M.
22-Nov-2021Discovery of diverse natural products as inhibitors of SARS-CoV-2 Mpro protease through virtual screeningRubio 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-2020Fragment 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-2020Molecular Determinants for the Activation/Inhibition of Bak Protein by BH3 PeptidesVila-Julià, Guillem; Granadino Roldán, José M.; Pérez González, Juan J.; Rubio Martínez, Jaime
1-Jan-2020Multigram scale synthesis of polycyclic lactones and evaluation of antitumor and other biological propertiesGrau, Laura; Romero, Manel; Privat-Contreras, Cristian; Presa, Daniela; Viñas, Miquel; Morral, Jordi; Pors, Klaus; Rubio Martínez, Jaime; Pujol Dilmé, M. Dolors
20-Jan-2022Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxidesMazheika, Aliaksei; Wang, Yang-Gang; Valero Montero, Rosendo; Viñes Solana, Francesc; Illas i Riera, Francesc; Ghiringelli, Luca M.; Levchenko, Sergey V.; Scheffler, Matthias
22-Jun-2021Competition of quantum effects in H2/D2 sieving in narrow single-wall carbon nanotubesMondelo-Martell, Manel; Huarte Larrañaga, Fermín
22-Dec-2021Unravelling Morphological and Topological Energy Contributions of Metal NanoparticlesVega Dominguez, Lorena; Viñes Solana, Francesc; Neyman, Konstantin M.
6-Sep-2021Effect of Cr3+ doped on electronic and magnetic properties of SrFe12O19 by first‐principles studyHmok, HLinh; Betancourt, I.; Martínez-Aguilar, E.; Ribas Ariño, Jordi; Raymond Herrera, Oscar
22-Jul-2021Low 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-2021Accurate calculation of spin-state energy gaps in Fe(iii) spin-crossover systems using density functional methodsVidal, Daniel; Cirera Fernández, Jordi; Ribas Ariño, Jordi
5-Jul-2021Pitfalls on evaluating pair exchange interactions for modelling molecule-based magnetismFumanal Quintana, María; Jornet Somoza, Joaquim; Vela Llausí, Sergi; Novoa Vide, Juan J.; Ribas Ariño, Jordi; Deumal i Solé, Mercè
10-Jun-2021Insights into the magnetism and phase transitions of organic radical-based materialsDeumal i Solé, Mercè; Vela Llausí, Sergi; Fumanal Quintana, María; Ribas Ariño, Jordi; Novoa Vide, Juan J.
11-Jan-2021Twistable Dipolar Aryl Rings as Electric Field Actuated Conformational Molecular SwitchesJutglar Lozano, Kílian; Santiago Piera, Raúl; Ribas Ariño, Jordi; Bromley, Stefan Thomas
12-Jul-2021Exploiting Reaction-Diffusion Conditions to Trigger Pathway Complexity in the Growth of a MOFCalvo Galve, Néstor; Abrishamkar, Afshin; Sorrenti, Alessandro; Di Rienzo, Lorenzo; Satta, Mauro; D'Abramo, Marco; Coronado, Eugenio; De Mello, Andrew J.; Minguez Espallargas, Guillem; Puigmartí-Luis, Josep
17-Jan-2022From Simple Alkenes and CO2 to Fluorinated Carboxylic Acids: Computational Studies and PredictionsEcheverría, Jorge; Jover Modrego, Jesús
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 114