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Issue Date	Title	Author(s)
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-Apr-2022	Weathered bottom ash from municipal solid waste incineration: Alkaline activation for sustainable binders	Maldonado Alameda, Alex; Giró Paloma, Jessica; Andreola, Fernanda; Barbieri, Luisa; Chimenos Ribera, Josep Ma.; Lancellotti, Isabella
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.
25-Mar-2022	The relevance of thermochemical energy storage in the last two decades: The analysis of research evolution	Salgado-Pizarro, Rebeca; Calderón, Alejandro; Svobodova Sedlackova, Adela; Fernández Renna, Ana Inés; Barreneche, Camila
8-Jul-2021	Characterization of demolition waste powder to be processed as sensible thermal energy storage material	Koçak, Burcu; Fernández Renna, Ana Inés; Paksoy, Halime O.
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, 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
1-May-2019	Toward understanding calmodulin plasticity by molecular dynamics	Garrido, Eduardo; Jaumot i Pijoan, Montserrat; Agell i Jané, Neus; Granadino Roldán, José M.; Rubio Martínez, Jaime
1-Feb-2018	Substituted tetrahydroisoquinolines: synthesis, characterization, antitumor activity and other biological properties	Capilla, A. Sergi; Soucek, Richard; Grau, Laura; Romero, Manel; Rubio Martínez, Jaime; Caignard, Daniel H.; Pujol Dilmé, M. Dolors
1-Jul-2017	Binding of the anticancer drug BI-2536 to human serum albumin. A spectroscopic and theoretical study	Fernandez-Sainz, Jesús; Pacheco-Linan, Pedro J.; Granadino Roldán, José M.; Bravo, Ivan; Garzón, Andrés; Rubio Martínez, Jaime; Albaladejo, Jose
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
11-Dec-2020	Novel Geopolymer for Use as a Sensible Storage Option in High Temperature Thermal Energy Storage Systems	Jacob, Rhys; Trout, Neil; Solé, Aran; Clarke, Stephen; Fernández Renna, Ana Inés; Cabeza, Luisa F.; Saman, Wasim; Bruno, Frank
22-Jun-2021	Competition of quantum effects in H2/D2 sieving in narrow single-wall carbon nanotubes	Mondelo-Martell, Manel; Huarte Larrañaga, Fermín
23-Jul-2018	Flame retardancy effect of combined ammonium polyphosphate and aluminium diethyl phosphinate in acrylonitrile-butadiene-styrene	Realinho, Vera; Haurie, Laia; Formosa Mitjans, Joan; Velasco, José Ignacio
6-Feb-2019	Cork as a sustainable carbon source for nature-based solutions treating hydroponic wastewaters - Preliminary batch studies	Castellar, J.A.C.; Formosa Mitjans, Joan; Fernández Renna, Ana Inés; Jové, Patricia; Gonzáles Bosch, Montserrat; Morató, Jordi; Brix, Hans; Arias, Carlos Alberto

Recent Submissions

Shedding light on the binding mechanism of kinase inhibitors BI-2536, Volasetib and Ro-3280 with their pharmacological target PLK1

Weathered bottom ash from municipal solid waste incineration: Alkaline activation for sustainable binders

Nanostructuring determines poisoning: Tailoring CO adsorption on PtCu bimetallic nanoparticles.

Chemical ordering in Pt-Au, Pt-Ag and Pt-Cu nanoparticles from density functional calculations using a topological approach

AgPd, AuPd, and AuPt nanoalloys with Ag- or Au-rich compositions: Modeling chemical ordering and optical properties