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- Visible Light Absorption Is Not Always Related to N-Doped TiO2 and High Photocatalytic Activity in Materials Synthesized by the Sol-Gel Method Using Urea and Ammonia as Precursors. 128(13):5597-5610. 2024
- Adsorption of Phosphate Ions on the Basal and Edge Surfaces of Kaolinite in Low Salt Aqueous Solutions Using Molecular Dynamics Simulations. 125(38):21179-21190. 2021
- Catalytic Transformation of Biomass-Derived 5-Hydroxymethylfurfural over Supported Bimetallic Iridium-Based Catalysts. 125(18):9657-9678. 2021
- Magnetism of Dendrimer-Coated Gold Nanoparticles: A Size and Functionalization Study. 125(37):20482-20487. 2021
- Polarization-Induced Quantum-Mechanical Charge Transfer in Perovskite-Graphene Nanocomposites with Superior Electro-optic Switching Modulation. 124(49):26648-26658. 2020
- Structure of the interface between lithium-rich spodumene and saltwater by density functional theory calculations and molecular dynamics simulations. 124(2):1446-1457. 2020
- Ultrasound-Assisted Room Temperature Synthesis of Flower-Like-Bi5O7I-Incorporated Reduced Graphene Oxide Nanosheets for Highly Efficient Visible-Light Photocatalytic Activity. 124(38):20898-20910. 2020
- Ab Initio Calculations of Partial Charges at Kaolinite Edge Sites and Molecular Dynamics Simulations of Cation Adsorption in Saline Solutions at and above the pH of Zero Charge. 123(37):22971-22980. 2019
- On the Physical Insight into the Barotropic Effect in the Interfacial Behavior for the H2O + CO2 Mixture. 123(46):28123-28130. 2019
- Phase equilibria and interfacial properties of the tetrahydrofuran + methane binary mixture from experiment and computer simulation. 123(34):20960-20970. 2019
- Probing the Defect-Induced Magnetocaloric Effect on Ferrite/Graphene Functional Nanocomposites and their Magnetic Hyperthermia. 123(42):255844-25855. 2019
- Density Functional Theory-Based Adsorption Isotherms for Pure and Flue Gas Mixtures on Mg-MOF-74. Application in CO2 Capture Swing Adsorption Processes . 122:3945-3957. 2018
- Interfacial Properties of Tetrahydrofuran and Carbon Dioxide Mixture from Computer Simulation. 122(28):16142-16153. 2018
- Molecular Dynamics Simulation of Nanoforces between Substrates Mediated by Liquid Bridges: Controlling Separation and Force Fluctuations. 121(46):25986-25993. 2017
- Molecular Dynamics Simulations of Quartz (101)-Water and Corundum (001)-Water Interfaces: Effect of Surface Charge and Ions on Cation Adsorption, Water Orientation, and Surface Charge Reversal. 121(45):25271-25282. 2017
- Why Low Valent Lead(II) Hydride Complex Would be a Better Catalyst for CO2 Activation than Its 14 Group Analogues?. 121(22):12127-12135. 2017
- Catalytic Mechanism of H-2 Activation by a Carbenoid Aluminum Complex. 119(47):26598-26604. 2015
- Comprehensive Characterization of Interfacial Behavior for the Mixture CO2 + H2O + CH4: Comparison between Atomistic and Coarse Grained Molecular Simulation Models and Density Gradient Theory. 118:24504-24519. 2014