Investigación
- Aplicación de la química computacional (i) para la predicción y comprensión de mecanismos de reacción catalíticos; (ii) Estudio de la reactividad y selectividad de compuestos organometalicos y organocataliticos; (iii) Estudio de interacciones intermoleculares en sistemas adsorbente-adsorbato.
Proyectos
- FONDECYT de Iniciación en Investigación N°11230381 (2023-2026): Heterogenization of Nickel Catalysts for Ethylene Homo- and Copolymerization: A Theoretical Elucidation of Ligand and Substrate Effects on Reactivities. Investigadora Responsible
- FONDECYT Regular N°1210355 (2021-2025): A comprehensive scale of interaction mechanisms and stabilities between nanoplastics and water pollutants: Explaining the co-transport properties of nanoplastics using computational chemistry. Investigador Responsable: Dr. Diego Cortés. Co-Investigadora
- PAI N°PAI77200068 (2021-2024): Fortalecimiento del área de Catálisis y Química Computacional del Centro Integrativo de Biología y Química Aplicada de la UBO. Investigadora Responsable.
- FONDECYT Postdoctorado N°3190252 (2019-2022): Estudio y Caracterización Computacional de Materiales Metal-Orgánicos (MOFs) como Potenciales Catalizadores Heterogéneos para la producción de Polietileno. Investigadora Responsable.
Publicaciones
- Daniela E. Ortega, Diego Cortés-Arriagada: Interaction mechanism of water-soluble inorganic arsenic onto pristine nanoplastics. Chemosphere, 2024, 350, 141147;DOI:10.1016/j.chemosphere.2024.141147.
- Yuvaraja Dibdalli, Cesar Morales-Verdejo, Daniela E. Ortega, Elies Molins, Mungalimane K. Amshumali: Synthesis of the bimetallic zirconium compound derived from unsubstituted as-indacene and its catalytic behavior on ethylene polymerization, 2024, 1309, 138163; DOI:10.1016/j.molstruc.2024.138163.
- Daniela E. Ortega, Lourdes Gracia, Diego Cortés-Arrigada: How does the SiO2-supported nickel catalyst improve the ethylene polymerization process? Insights from DFT studies. Molecular Catalysis, 2023, 549, 113509; DOI:10.1016/j.mcat.2023.113509
- Daniela E. Ortega, Diego Cortés-Arrigada, Rodrigo Araya-Hermosilla: Computational Insights on the Chemical Reactivity of Functionalized and Crosslinked Polyketones to Cu2+ Ion for Wastewater Treatment. Polymers, 2023, 15, 3157: DOI:10.3390/polym15153157.
- Diego Cortés-Arrigada, Daniela E. Ortega: Interaction mechanism of triclosan on pristine microplastics. Science of the Total Environment, 2023, 891, 164470; DOI:10.1016/j.scitotenv.2023.164470.
- Diego Cortés-Arrigada, Daniela E. Ortega, Sebastián Miranda-Rojas: Mechanistic insights into the adsorption of endocrine disruptors onto polystyrene microplastics in water. Environmental Pollution, 2023, 319, 121017; DOI: 10.1016/j.envpol.2023.121017.
- Daniela E. Ortega, Diego Cortés-Arriagada: Atmospheric microplastics and nanoplastics as vectors of primary air pollutants – A theoretical study on the polyethylene terephthalate (PET) case. Enviromental Pollution, 2022, 318, 120860, 12/2022; DOI: 10.1016/j.envpol.2022.120860.
- Diego Cortés-Arriagada, Sebastián Miranda-Rojas, María Belén Camarada, Daniela E. Ortega, Victoria B. Alarcón-Palacio: The interaction mechanism of polystyrene microplastics with pharmaceuticals and personal care products. Science of the Total Environment, 2022, 861, 160632; DOI: 10.1016/j.scitotenv.2022.160632.
- Daniela E. Ortega, Diego Cortés-Arriagada, Erwin García-Hernández: Tailoring the Arsenic(III) Removal Ability from Water using Metal-Organic Frameworks via Metal Exchange – A Computational Study. Journal of Molecular Liquids, 2022, 358, 119167; DOI: 1016/j.molliq.2022.119167
- Diego Cortés-Arriagada, Natacha Barria, Daniela E. Ortega, Ingrid Araya-Durán, María Belén Camarada: A first-principles study on the adsorption properties of phosphorene oxide for pollutant removal from water. Journal of Molecular Liquids, 2022, 357, 119103; DOI: 1016/j.molliq.2022.119103.
- Oleksandra S. Trofymchuk, Daniela E. Ortega, Diego Cortés-Arriagada, Alfredo Pereira, Constantin Gabriel Daniliuc, Clecio Fernando Klitzke, Leonardo S. Santos, Rene S. Rojas: Neutral and Cationic Methallyl Nickel Complexes in Alkene Activation: A Combined DFT, ESI-MS and Chemometric Approach. Catalysis Science & Technology, 2021, 11, 7475-7485; DOI: 10.1039/d1cy01595h.
- Kerry Wrighton-Araneda, Daniela E. Ortega, Diego Cortés-Arriaga: Effective removal of water-soluble methylated arsenic contaminants with phosphorene oxide nanoflakes: A DFT study. Journal of Molecular Liquids, 2021, 341, 117423; DOI: 10.1016/j.molliq.2021.117423.
- Ricardo A. Matute, Alejandro Toro-Labbé, María P. Oyarzún, Sara Ramirez, Daniela E. Ortega, Karina Oyarce, Nataly Silva, José H. Zaga: Mapping Experimental and Theoretical Reactivity Descriptors of Fe macrocyclic complexes deposited on Graphite or on Multi Walled Carbon Nanotubes for the Oxidation of Thiols: Thioglycolic Acid Oxidation. Electrochimica Acta, 2021, 391, 138905; DOI: 10.1016/j.electacta.2021.138905.
- Diego Cortés-Arriagada, Daniela E. Ortega: Fullerene-Phosphorene-nanoflake nanostructures: Modulation of their interaction mechanisms and electronic properties through the size of carbon fullerenes. Carbon, 2021, 182, 354-365; DOI: 10.1016/j.carbon.2021.06.036.
- Daniela E. Ortega: Theoretical Insight into the Effect of Fluorine‐Functionalized Metal‐Organic Framework Supported Palladium Single‐Site Catalyst in the Ethylene Dimerization Reaction. Chemistry-A European Journal, 2021, 27, 10413-10421; DOI: 10.1002/chem.202101072.
- Daniela E. Ortega, Ricardo A. Matute: Influence of Linkers on the Kuratowski-type Secondary Building Unit in Nickel Single-site MOFs for Ethylene Oligomerization Catalysis: A Computational Study of Competitive Mechanistic Pathways. Catalysis Science & Technology, 2021, 11, 2422-2432; DOI: 10.1039/D0CY02137G.
- Daniela E. Ortega, Diego Cortés-Arriagada, Oleksandra S. Trofymchuk, Fabiane M. Nachtigall, Leonardo S. Santos, René S. Rojas, Alejandro Toro-Labbé: Mechanistic study of the competitiveness between branched and linear polyethylene production on N-arylcyano-β-diketiminate nickel hydride. Polymer Chemistry, 2020,11, 6640-6649; DOI:1039/D0PY01027H.
- Daniela E. Ortega, Ricardo A. Matute: Description of the Reaction Intermediate Stabilization for the Zimmerman Di-π-Methane Rearrangement on the Basis of a Parametric Diabatic Analysis. The Journal of Physical Chemistry A, 2020,124, 18, 3573-3580; DOI: 10.1021/acs.jpca.0c01145.
- Daniela E. Ortega, Diego Cortés-Arriagada: Exploring the Nature of Interaction and Stability between Water-Soluble Arsenic Pollutants and Metal-Phosphorene Hybrids: A DFT Study. The Journal of Physical Chemistry A, 2020, 124, 18, 3662-3671; DOI: 10.1021/acs.jpca.0c00532.
- Daniela E. Ortega, Ricardo A. Matute, Alejandro Toro-Labbé: Exploring the Nature of the Energy Barriers on the Mechanism of the Zirconocene-Catalyzed Ethylene Polymerization: A Quantitative Study from Reaction Force Analysis. The Journal of Physical Chemistry C, 2020, 124, 8198-8209; DOI: 10.1021/acs.jpcc.9b11615.
- Diego Cortés-Arriagada, Daniela E. Ortega: Removal of arsenic from water using iron-doped phosphorene nanoadsorbents: A theoretical DFT study with solvent effects. Journal of Molecular Liquids, 2020, 307, 112958; DOI: 10.1016/j.molliq.2020.112958.
- Daniela E. Ortega, Rodrigo Ormazábal-Toledo, Renato Contreras, Ricardo A. Matute: Theoretical insights into the E1cB/E2 mechanistic dichotomy of elimination reactions. Organic & biomolecular chemistry,2019, 17, 9874-9882; DOI:1039/C9OB02004G.
- Daniela E. Ortega, Diego Cortés-Arriagada, Alejandro Toro-Labbé: Mechanistic Details of Methallyl Nickel (II) Complex Catalyzed Ethylene Polymerization Reaction: A Combined Reaction Force and Reaction Electronic Flux Study. Physical Chemistry Chemical Physics, 2018, 20, 22915-22925; DOI: 1039/C8CP03955K.
- Diego Cortés-Arriagada , Daniela E. Ortega: Effects on the Aromatic Character of DNA/RNA Nucleobases due to its Physisorption onto Graphene. International Journal of Quantum Chemistry, 2018, 118:e25699; DOI: 10.1002/qua.25699.
- Diego Cortés-Arriagada, Nery Villegas-Escobar, Daniela E. Ortega: Fe-doped Graphene Nanosheet as an Adsorption Platform of Harmful Gas Molecules (CO, CO2, SO2 and H2S), and the co-adsorption in O2 Applied Surface Science, 2017, 427, 227-236; DOI:10.1016/j.apsusc.2017.08.216.
- Diego Cortés-Arriagada, Sebastián Miranda-Rojas, Daniela E. Ortega, Alejandro Toro-Labbé: Oxidized and Si-doped Graphene: Emerging Adsorbents for Removal of Dioxane. Physical Chemistry Chemical Physics, 2017, 19, 17587-17597; DOI: 10.1039/C7CP03076B.
- Daniela E. Ortega, Diego Cortés-Arriagada, Oleksandra S. Trofymchuk, Diana Yepes, Soledad Gutierrez-Oliva, René S. Rojas, Alejandro Toro-Labbé: The Role of the co-Activation and Ligand Functionalization in Neutral Methallyl Nickel(II) Catalysts for Oligomerization and Polymerization of Ethylene. Chemistry – A European Journal, 2017, 23, 10167-10176; DOI:10.1002/chem.201701571.
- Nery Villegas-Escobar, Daniela E. Ortega, Diego Cortés-Arriagada, Rocio Duran, Diana Yepes, Soledad Gutierrez-Oliva, Alejandro Toro-Labbé: Why Low Valent Lead(II) Hydride Complex Would be a Better Catalyst for CO2 Activation Than Its 14 Group Analogs?. The Journal of Physical Chemistry C, 2017, 121, 12127-12135; DOI:10.1021/acs.jpcc.7b00278.
- Daniela E. Ortega, Quynh Nhu N. Nguyen, Dean J. Tantillo, Alejandro Toro-Labbé: The catalytic effect of the NH3 base on the chemical events in the caryolene-forming carbocation cascade. Journal of Computational Chemistry, 2016, 37, 1068-1081; DOI:10.1002/jcc.24294.
- Oleksandra S. Trofymchuk, Daniela E. Ortega, Soledad Gutiérrez-Oliva, René S. Rojas, Alejandro Toro-Labbé: The performance of methallyl nickel complexes and boron adducts in the catalytic activation of ethylene: a conceptual DFT perspective. Journal of Molecular Modeling, 2015, 21, 1-10.; DOI:10.1007/s00894-015-2770-6.
- Daniela E. Ortega, Soledad Gutierrez-Oliva, Dean J. Tantillo, Alejandro Toro-Labbe: Detailed Analysis of the Mechanism of a Carbocationic Triple Shift Rearrangement. Physical Chemistry Chemical Physics, 2014, 17, 9771-9779; DOI:10.1039/C4CP03819C.
- Luis Ramon Domingo, Patricia Pérez, Daniela E. Ortega. Why Do Five-Membered Heterocyclic Compounds Sometimes Not Participate in Polar Diels-Alder Reactions?. The Journal of Organic Chemistry, 2013, 76, 2462-2471;DOI:10.1021/jo3027017.
Capítulos de Libro
- Rocío Durán, Nery Villegas-Escobar, Daniela E. Ortega, Ricardo A. Matute. The Diabatic Model of Intermediate Stabilization for Reaction Mechanism Analysis: A Link to Valence Bond and Marcus Theories. Elsevier, 2022, Chemical Reactivity 1st Edition Volume 2: Approaches and Applications.
Otras Publicaciones
Patentes
Premios y Reconocimientos
- Jurado categoria “Computational Chemistry (LXChemComp)” en congreso LatinXChem, 2023
- Premio al Mérito Docente, destacada labor pedagógica en Programa de Magister en Ciencias Químico-Biológicas, Universidad Bernardo O’Higgins, 2022.
- Charla invitada; Influence of the Organic Ligands in Nickel Single-site MOFs for Ethylene Oligomerization Catalysis: A Computational Study, Frontiers of Science- Chile-UK, Academia Chilena de Ciencias-Royal Society of Chemistry (RSC), 2021.
- Premio Ciencias Exactas 2015, Alumni Universidad Andrés Bello, 2015.
- Premio a mejor Poster; A detailed analysis of the mechanism of a carbocationic triple shift rearrangement, 10th Congress of the World Association of Theoretical and Computational Chemists: WATOC 2014.
- Premio alumna Destacada, Universidad Andrés Bello, 2013.