Dra. Daniela Ortega Ulloa

Dra. Daniela Ortega Ulloa

Académico Claustro

La Dra. Daniela Ortega es Licenciada en Química de la Universidad Andrés Bello (2012) y Doctora en Química de la Pontificia Universidad Católica de Chile y la Universität Regensburg (2017). Ha realizado estadías de investigación en University of California-Davis (2015), Universität Regensburg (2016), University of Pittsburgh (2019) y Universidad de Valencia (2020). En el periodo 2019-2021 realizo su Postdoctorado FONDECYT N°3190252 en el Centro Integrativo de Biología y Química Aplicada (CIBQA), donde actualmente se desempeña como Académica e Investigadora responsable del Proyecto de Atracción e Inserción en la Academia PAI77200068 (2021-2024) y FONDECYT de Iniciación en Investigación N°11230381 (2023-2026). Sus líneas de investigación son 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 organometálicos y organocatalíticos; (iii) Estudio de interacciones intermoleculares en sistemas adsorbente-adsorbato.

PROYECTOS:

  1. Proyecto FONDECYT Regular N°1251156 (2025 – 2028): The Interactions between Nanoplastics and Compounds Involved in the Major Biogeochemical Cycles: Stabilities and Mechanisms from Computational Chemistry. Investigador Responsable: Dr. Diego Cortés. Rol: Co-Investigadora
  2. Proyecto Anillo ATE240005 (2024- 2027): Development of advanced technologies for sustainable production of lithium salts and derivatives from salt flats in Chile. Rol: Investigadora Asociada.
  3. Proyecto 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. Rol: Investigadora Responsable.
  4. Proyecto 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. Rol: Co-Investigadora.
  5. Proyecto PAI Folio N°PAI77200068 (2021 – 2024): Fortalecimiento del área de Catálisis y Química Computacional del Centro Integrativo de Biología y Química Aplicada de la UBO. Rol: Investigadora Responsable.

PUBLICACIONES:

  1. Oleksandra S. Trofymchuck,* Daniela E. Ortega,* Alan R. Cabrera, Constantine G. Daniliuc, Rene S. Rojas*.Aminoquinoline derivative nickel phosphine complex for ethylene dimerization: A computational and experimental approach. Journal of Molecular Catalysis. 580,115119, 2025. DOI:10.1016/j.mcat.2025.115119. FI: 3.9, Q2.
  2. Esteban Araya-Hermosilla,*Marci Carlotti, Felipe Orozco, Rodrigo Araya-Hermosilla, Daniela E. Ortega, Diego Cortés-Arriagada, Francesco Picchioni, Ranjita Bose, Virgilio Mattoli, Andrea Pucci. Tailoring Thermomechanical, Shape Memory and Self-Healing Properties of Furan-Based Polyketone via Diels-Alder Chemistry with Different Bismaleimide Crosslinkers. Polymers. 17, 565, 2025. DOI: 10.3390/polym17050565. FI: 4.7, Q1. 2. Daniela E. Ortega,* Diego Cortés-Arrigada. Exploring ethylene insertion reaction mechanism in nickel complexes: a comparative study by the reaction force and reaction electronic flux in molecular and SiO2-supported catalysts. Journal of Molecular Modeling (ISSN: 1610-2940). 30, 278, 2024. DOI: 10.1007/s00894-024-06073-1 (WOS). FI: 2.1, Q3.
  3. 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. Journal of Molecular Structure (ISSN: 0022-2860). 1309, 138163, 2024. DOI: 10.1016/j.molstruc.2024.138163. FI: 4.0, Q2.
  4. Daniela E. Ortega, Diego Cortés-Arriagada*. Interaction mechanism of water-soluble inorganic arsenic onto pristine nanoplastics. Chemosphere (ISSN: 0045-6535). 350, 141147, 2024. DOI: 10.1016/j.chemosphere.2024.141147. FI: 8.1, Q1.
  5. 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 (ISSN: 2468-8231). 549, 113509, 2023. DOI:10.1016/j.mcat.2023.113509. FI:3.9, Q2.
  6. 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. 15, 3157, 2023. DOI:10.3390/polym15153157. FI: 4.7, Q1.
  7. Diego Cortés-Arrigada,* Daniela E. Ortega. Interaction mechanism of triclosan on pristine microplastics. Science of the Total Environment (ISSN: 0048-9697).891, 164470, 2023. DOI:10.1016/j.scitotenv.2023.164470. FI:8.2, Q1.
  8. Diego Cortés-Arrigada,* Daniela E. Ortega, Sebastián Miranda-Rojas. Mechanistic insights into the adsorption of endocrine disruptors onto polystyrene microplastics in water. Environmental Pollution (ISSN: 0269-7491). 319, 121017, 2023. DOI: 10.1016/j.envpol.2023.121017. FI:7.6, Q1.
  9. 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 (ISSN: 0269-7491). 318, 120860, 2022. DOI: 10.1016/j.envpol.2022.120860. FI: 7.6, Q1.
  10. 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 (ISSN: 0048-9697). 861, 160632, 2022. DOI: 10.1016/j.scitotenv.2022.160632. FI:8.2, Q1.
  11. 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 (ISSN: 0167-7322). 358, 119167, 2022. DOI: 10.1016/j.molliq.2022.119167. FI: 5.3, Q1.
  12. 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 (ISSN: 0167-7322). 357, 119103, 2022. DOI: 10.1016/j.molliq.2022.119103. FI: 5.3, Q1.
  13. 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 (ISSN: 2044-4753). 11, 7475-7485, 2021. DOI: 10.1039/d1cy01595h. FI: 4.4, Q2.
  14. 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 (ISSN: 0167-7322). 341, 117423, 2021. DOI: 10.1016/j.molliq.2021.117423. FI: 5.3, Q1.
  15. 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 (ISSN: 0013-4686). 391, 138905, 2021. DOI: 10.1016/j.electacta.2021.138905. FI: 5.5, Q1.
  16. 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 (ISSN: 0008-6223). 182, 354-365, 2021. DOI: 10.1016/j.carbon.2021.06.036. FI: 10.5, Q1.
  17. 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 (ISSN: 0947-6539). 27, 10413-10421, 2021. DOI: 10.1002/chem.202101072. FI: 3.9, Q2.
  18. 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. 11, 2422-2432, 2021. DOI: 10.1039/D0CY02137G. FI: 4.4, Q2.
  19. 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 (ISSN: 1759-9954). 11, 6640-6649, 2020. DOI: 10.1039/D0PY01027H. FI: 4.1, Q2.
  20. 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 (ISSN: 1089-5639). 124, 3573-3580, 2020. DOI: 10.1021/acs.jpca.0c01145. FI: 2.7, Q2.
  21. 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 (ISSN: 1089-5639). 124, 3662-3671, 2020. DOI: 10.1021/acs.jpca.0c00532. FI: 2.7, Q2.
  22. 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 (ISSN: 1932-7447). 124, 8198-8209, 2020. DOI: 10.1021/acs.jpcc.9b11615. FI: 3.3, Q2.
  23. 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 (ISSN: 0167-7322). 307, 112958, 2020. DOI: 10.1016/j.molliq.2020.112958. FI: 5.3, Q1.

CAPÍTULOS DE LIBRO:

  1. Daniela E. Ortega,* Oleksandra S. Trofymchuk, César Morales. An Overview of Homogeneous Catalysts for Oligomerization. Elsevier, 135-174, 2025, 1st Edition Volume. 6: “Homogeneous Polymerization and Oligomerization Reactions”. DOI: 10.1016/b978-0-443-15680-9.00006-5
  2. 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, 347-375, 2023, Chemical Reactivity 1st Edition Volume 2: “Approaches and Applications”.DOI: 10.1016/b978-0-32-390257-1.00018-8

PREMIOS Y RECONOCIMIENTOS:

  1. Best Oral Presentation Award, XLVI International Congress of Theoretical Chemists of Latin Expression, 2023, Montevideo, Uruguay
  2.  Jurado congreso LatinXChem2023 categoría “Computational Chemistry”, twitter poster conference 2023.
  3. Premio al Mérito Docente, destacada labor pedagógica en Programa de Magister en Ciencias Químico-Biológicas, Universidad Bernardo O’Higgins, 2022.
  4. 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.
  5. Premio Ciencias Exactas,  Alumni Universidad Andrés Bello, 2015.

Contáctanos

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