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| Issue Date | Title | Author(s) |
|---|---|---|
| 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 |
| 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 |
| 29-Sep-2023 | Theoretical study of electrocatalytic properties of low-dimensional freestanding PbTiO3 for hydrogen evolution reactions | Ouahrani, Tarik; Boufatah, Reda M.; Bendaoudi, Loubna; Bedrane, Zeyneb; Morales García, Ángel; Errandonea, Daniel |
| 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 |
| 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 |
| 17-Jan-2022 | From Simple Alkenes and CO2 to Fluorinated Carboxylic Acids: Computational Studies and Predictions | Echeverría, Jorge; Jover Modrego, Jesús |
| 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 |
| 14-Apr-2020 | Glycine Residue Twists HOMO¿HOMO Interactions in a Molecular Conductor | El-Ghayoury, Abdelkrim; Mézière, Cécile; Simonov, Sergey; Zorina, Leokadiya; Auban-Senzier, Pascale; Alemany i Cahner, Pere; Canadell, Enric, 1950-; Batail, Patrick |
| 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. |
| 28-Jul-2023 | Collection of Partition Coefficients in Hexadecyltrimethylammonium Bromide, Sodium Cholate, and Lithium Perfluorooctanesulfonate Micellar Solutions: Experimental Determination and Computational Predictions | Saranjam, Leila; Nedyalkova, Miroslava; Fuguet i Jordà, Elisabet; Simeonov, Vasil; Mas i Pujadas, Francesc; Madurga Díez, Sergio |
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