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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

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HURTADO-AULAR, OSCAR; FERULLO, RICARDO M.; BELELLI, PATRICIA G.

CO2 activation and dissociation on the Fe2O3/Cu(111) inverse catalyst: A dispersion-corrected DFT study

COMPUTACIONAL MATERIALS SCIENCE; Año: 2024 vol. 233

SIERRAALTA, ANIBAL; AÑEZ, RAFAEL; COLL, DAVID S.; HURTADO, OSCAR

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

Computational and Theoretical Chemistry; Año: 2023

VIDAL, ALBA B.; PEÑA-MENA, JOSÉ LUIS; HURTADO-AULAR, OSCAR; AÑEZ, RAFAEL; SIERRAALTA, ANÍBAL

Unraveling the Structure and Surface Chemistry of the Phosphosulfide Phase Formed on Ni 2 P under Hydrodesulfurization Reaction Conditions: A DFT Study

JOURNAL OF PHYSICAL CHEMISTRY C; Año: 2022 vol. 126 p. 14187 - 14200

HURTADO-AULAR, OSCAR; AÑEZ, RAFAEL; SIERRAALTA, ANÍBAL

DFT+U study of the electronic structure changes of WO3 monoclinic and hexagonal surfaces upon Cu, Ag, and Au adsorption. Applications for CO adsorption

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