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:
- 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
- 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.
- 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.
- 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.
- 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:
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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:
- 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
- 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:
- Best Oral Presentation Award, XLVI International Congress of Theoretical Chemists of Latin Expression, 2023, Montevideo, Uruguay
- Jurado congreso LatinXChem2023 categoría “Computational Chemistry”, twitter poster conference 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, Alumni Universidad Andrés Bello, 2015.