| Fe-doped graphene nanosheet as an adsorption platform of harmful gas molecules (CO, CO2, SO2 and H2S), and the co-adsorption in O2 environments D Cortés-Arriagada, N Villegas-Escobar, DE Ortega Applied Surface Science 427, 227-236, 2018 | 232 | 2018 |
| Why do five-membered heterocyclic compounds sometimes not participate in polar Diels–Alder reactions? LR Domingo, P Perez, DE Ortega The Journal of organic chemistry 78 (6), 2462-2471, 2013 | 53 | 2013 |
| Atmospheric microplastics and nanoplastics as vectors of primary air pollutants-A theoretical study on the polyethylene terephthalate (PET) case DE Ortega, D Cortés-Arriagada Environmental Pollution 318, 120860, 2023 | 32 | 2023 |
| Removal of arsenic from water using iron-doped phosphorene nanoadsorbents: A theoretical DFT study with solvent effects D Cortes-Arriagada, DE Ortega Journal of Molecular Liquids 307, 112958, 2020 | 29 | 2020 |
| A detailed analysis of the mechanism of a carbocationic triple shift rearrangement DE Ortega, S Gutiérrez-Oliva, DJ Tantillo, A Toro-Labbé Physical Chemistry Chemical Physics 17 (15), 9771-9779, 2015 | 29 | 2015 |
| Oxidized and Si-doped graphene: emerging adsorbents for removal of dioxane D Cortés-Arriagada, S Miranda-Rojas, DE Ortega, A Toro-Labbé Physical Chemistry Chemical Physics 19 (27), 17587-17597, 2017 | 25 | 2017 |
| The interaction mechanism of polystyrene microplastics with pharmaceuticals and personal care products D Cortés-Arriagada, S Miranda-Rojas, MB Camarada, DE Ortega, ... Science of the Total Environment 861, 160632, 2023 | 22 | 2023 |
| Theoretical insights into the E1cB/E2 mechanistic dichotomy of elimination reactions DE Ortega, R Ormazábal-Toledo, R Contreras, RA Matute Organic & Biomolecular Chemistry 17 (46), 9874-9882, 2019 | 22 | 2019 |
| The Role of Co‐Activation and Ligand Functionalization in Neutral Methallyl Nickel (II) Catalysts for Ethylene Oligomerization and Polymerization DE Ortega, D Cortés‐Arriagada, OS Trofymchuk, D Yepes, ... Chemistry–A European Journal 23 (42), 10167-10176, 2017 | 16 | 2017 |
| Why Low Valent Lead(II) Hydride Complex Would be a Better Catalyst for CO2 Activation than Its 14 Group Analogues? N Villegas-Escobar, DE Ortega, D Cortés-Arriagada, R Durán, D Yepes, ... The Journal of Physical Chemistry C 121 (22), 12127-12135, 2017 | 16 | 2017 |
| Mechanistic insights into the adsorption of endocrine disruptors onto polystyrene microplastics in water D Cortés-Arriagada, DE Ortega, S Miranda-Rojas Environmental Pollution 319, 121017, 2023 | 14 | 2023 |
| The performance of methallyl nickel complexes and boron adducts in the catalytic activation of ethylene: a conceptual DFT perspective OS Trofymchuk, DE Ortega, S Gutiérrez-Oliva, RS Rojas, A Toro-Labbé Journal of molecular modeling 21, 1-10, 2015 | 14 | 2015 |
| Influence of linkers on the Kuratowski-type secondary building unit in nickel single-site MOFs for ethylene oligomerization catalysis: a computational study DE Ortega, RA Matute Catalysis Science & Technology 11 (7), 2422-2432, 2021 | 12 | 2021 |
| Exploring the nature of interaction and stability between water-soluble arsenic pollutants and metal–phosphorene hybrids: a density functional theory study DE Ortega, D Cortés-Arriagada The Journal of Physical Chemistry A 124 (18), 3662-3671, 2020 | 11 | 2020 |
| Effects on the aromatic character of DNA/RNA nucleobases due to its adsorption onto graphene D Cortés‐Arriagada, DE Ortega International Journal of Quantum Chemistry 118 (19), e25699, 2018 | 10 | 2018 |
| Fullerene–phosphorene–nanoflake nanostructures: modulation of their interaction mechanisms and electronic properties through the size of carbon fullerenes D Cortés-Arriagada, DE Ortega Carbon 182, 354-365, 2021 | 9 | 2021 |
| The catalytic effect of the NH3 base on the chemical events in the caryolene‐forming carbocation cascade DE Ortega, QNN Nguyen, DJ Tantillo, A Toro‐Labbé Journal of Computational Chemistry 37 (12), 1068-1081, 2016 | 9 | 2016 |
| Description of the Reaction Intermediate Stabilization for the Zimmerman Di-π-methane Rearrangement on the Basis of a Parametric Diabatic Analysis DE Ortega, RA Matute The Journal of Physical Chemistry A 124 (18), 3573-3580, 2020 | 8 | 2020 |
| Neutral and cationic methallyl nickel complexes in alkene activation: a combined DFT, ESI-MS and chemometric approach OS Trofymchuk, DE Ortega, D Cortés-Arriagada, A Pereira, CG Daniliuc, ... Catalysis Science & Technology 11 (22), 7475-7485, 2021 | 7 | 2021 |
| Exploring the nature of the energy barriers on the mechanism of the Zirconocene-catalyzed ethylene polymerization: a quantitative study from reaction force analysis DE Ortega, RA Matute, A Toro-Labbé The Journal of Physical Chemistry C 124 (15), 8198-8209, 2020 | 6 | 2020 |