artículo académico

• Combining molecular modelling approaches for a holistic thermophysical characterisation of fluorinated refrigerant blends.  INTERNATIONAL JOURNAL OF REFRIGERATION.  175:412-423. 2025
• The Importance of Solvent Adsorption in Liquid-Phase Reaction Kinetics: Nitrobenzene Hydrogenation in Pd (111) as a Case Study.  CHEMPHYSCHEM.  26(14). 2025
• Three phase equilibria and interfacial properties of water + dimethyl carbonate + 1-butanol ternary mixture.  JOURNAL OF MOLECULAR LIQUIDS.  439. 2025
• Vapor-liquid-liquid equilibria for the water + 1-butanol + CPME mixture.  FLUID PHASE EQUILIBRIA.  591. 2025
• Density and viscosity of liquid mixtures formed by n-hexane, ethanol, and cyclopentyl methyl ether .  JOURNAL OF MOLECULAR LIQUIDS.  359. 2022
• Interfacial behavior of binary, ternary and quaternary oil/water mixtures described from molecular dynamics simulations.  JOURNAL OF MOLECULAR LIQUIDS.  324. 2021
• Zeolite-encapsulated single-atom catalysts for efficient CO2 conversion.  JOURNAL OF CO2 UTILIZATION.  54. 2021
• Assessing salt-surfactant synergistic effects on interfacial tension from molecular dynamics simulations.  JOURNAL OF MOLECULAR LIQUIDS.  299. 2020
• Combining soft-SAFT and COSMO-RS modeling tools to assess the CO2–SO2 separation using phosphonium-based ionic liquids.  JOURNAL OF MOLECULAR LIQUIDS.  297. 2020
• Effect of nanoparticles in molten salts - MD simulations and experimental study .  RENEWABLE ENERGY.  152:208-216. 2020
• Probing the Interfacial Behavior of Type IIIa Binary Mixtures Along the Three-Phase Line Employing Molecular Thermodynamics.  MOLECULES.  25(7). 2020
• Transition metal atoms encapsulated within microporous Silicalite-1 zeolite: A systematic computational study.  MICROPOROUS AND MESOPOROUS MATERIALS.  308. 2020
• Density Functional Theory-Based Adsorption Isotherms for Pure and Flue Gas Mixtures on Mg-MOF-74. Application in CO2 Capture Swing Adsorption Processes .  JOURNAL OF PHYSICAL CHEMISTRY C.  122:3945-3957. 2018
• Optimal Faujasite structures for post combustion CO2 capture and separation in different swing adsorption processes.  JOURNAL OF CO2 UTILIZATION.  19:100-111. 2017
• First-principles study of structural, elastic and electronic properties of alpha-, beta- and gamma-graphyne.  CARBON.  96:879-887. 2016