| Periodic DFT study of water adsorption on m-WO3 (001), m-WO3 (100), h-WO3 (001) and h-WO3 (100). Role of hydroxyl groups on the stability of polar hexagonal surfaces O Hurtado-Aular, AB Vidal, A Sierraalta, R Añez Surface Science 694, 121558, 2020 | 19 | 2020 |
| Discovering the root of the stability of hexagonal WO3 surfaces from a periodic DFT perspective O Hurtado-Aular, R Anez, A Sierraalta, J Calderon Applied Surface Science 506, 144719, 2020 | 15 | 2020 |
| DFT+ U study of the electronic structure changes of WO3 monoclinic and hexagonal surfaces upon Cu, Ag, and Au adsorption. Applications for CO adsorption O Hurtado-Aular, R Anez, A Sierraalta Surface Science 714, 121907, 2021 | 11 | 2021 |
| DFT thermodynamic study of the adsorption of CO2 and H2O on W3Ox/M (1 1 1)(x= 6 or 9 and M= Cu, Ag or Au). Insight for the water-gas shift reaction O Hurtado-Aular, AB Vidal, J Peña-Mena, A Sierraalta, R Añez Applied Surface Science 531, 147337, 2020 | 11 | 2020 |
| Unraveling the Structure and Surface Chemistry of the Phosphosulfide Phase Formed on Ni2P under Hydrodesulfurization Reaction Conditions: A DFT Study AB Vidal, JL Peña-Mena, O Hurtado-Aular, R Anez, A Sierraalta The Journal of Physical Chemistry C 126 (33), 14187-14200, 2022 | 6 | 2022 |
| DFT-ONIOM study of ammonia activation by MM'APO-5 (M, M'= Ti, Zr, Co) bimetallic molecular sieves. The influence of the neighboring metal from a theoretical point of view A Sierraalta, R Añez, DS Coll, O Hurtado Computational and Theoretical Chemistry 1232, 114444, 2024 | 1 | 2024 |
| CO2 activation and dissociation on the Fe2O3/Cu (111) inverse catalyst: A dispersion-corrected DFT study O Hurtado-Aular, RM Ferullo, PG Belelli Computational Materials Science 233, 112741, 2024 | | 2024 |
| Theoretical insight into the rearrangement of sulfur atoms on the Ni-and Cu-doped MoS 2 S-edge induced by hydrogen adsorption under HDS reaction conditions AB Vidal, O Hurtado-Aular, JL Peña-Mena, R Añez, A Sierraalta Physical Chemistry Chemical Physics 26 (15), 12188-12198, 2024 | | 2024 |
| Estudio DFT Periódico de la Activación y Disociación de CO2 en un Catalizador Inverso de Óxido de Hierro Soportado en Cobre O Hurtado-Aular, RM Ferullo, P Belelli Mecánica Computacional 39 (37), 1287-1295, 2022 | | 2022 |
| Unraveling the Structure and Surface Chemistry of the Phosphosulfide Phase Formed on Ni2P under Hydrodesulfurization Reaction Conditions: A DFT Study AB Vidal Sandrea, JL Peña Mena, OE Hurtado Aular, R Añez, A Sierraalta American Chemical Society, 2022 | | 2022 |
| STRUCTURAL, ENERGETIC AND ELECTRONIC STUDY OF CO ADSORPTION ON WO3 (001) AND M/WO3 (001)(M= Cu, Ag and Au). AS A FIRST STEP IN THE PHOTOCATALYTIC CO OXIDATION O Hurtado-Aulara, A Sierraaltaa, R Añeza | | |
Alba B. VidalVenezuelan Institute for Scientific Research (IVIC)כתובת אימייל מאומתת בדומיין ivic.gob.ve
