Academic

• PhD in Chemistry. Universidad Autónoma de Barcelona. Spain. October 2009 - December 2012. Cum Laude mention and Extraordinary Doctorate Award. 

• Master in Theoretical and Computational Chemistry. Universidad Autónoma de Barcelona. Spain. October 2008 - October 2009.

• BSc Chemistry. Universidad de Cartagena. Colombia. August 2001 - April 2007.

Teaching

• October 2024 - Present: Principles of Chemistry, Principles of Chemical Analysis, Analytical Electrochemistry Laboratory. Universidad Nacional de Colombia.

• January 2017 - September 2024: General Chemistry, General Chemistry Laboratory, Inorganic Chemistry Laboratory, Computational Physical Chemistry, Computational Organic Chemistry. Universidad de Medellín.

• October 2008 - July 2012. Physical Chemistry Laboratory, Computational Chemistry Laboratory. Universidad Autónoma de Barcelona.

Supervision and mentoring

Researchers: 

• Dr. Jennifer Hernández.  Postdoctoral fellow. Orquídeas Program Minciencias - 2026-present. Banco de la República - Universidad de Medellín - 2020-2022 

• Ana Acevedo. Young Researcher. Orquídeas Program Minciencias. 2026-present.

• Dr. Natalia Rojas Valencia. Postdoctoral fellow. MinCiencias. 2021-2022.

Students: 

• David Villalba. BSc in Chemistry. Universidad Nacional de Colombia, 2026.

• Adrián Leonardo Orjuela Rocha.  PhD student. Universidad Nacional de Colombia, 2024. 

• Paola Andrea Tobón Tejada. BSc in Chemistry. Universidad de Antioquia, 2020.

• Jennifer Hernández. PhD student. Universidad de Cartagena, 2020. 

• Estefanía Díaz López. Master in Chemistry. Universidad de Antioquia, 2018.

Visiting Students: 

• Camilo Prada. Universidad de los Andes, 2024.

• Michael Ariza. Universidad Industrial de Santander, 2022.

• Juan José Conde. Universidad de Cartagena, 2019.

• Leonardo Silva. Universidad Pedagógica y Tecnológica de Colombia, 2019.

• Rodrigo Zapata. Universidad Industrial de Santander, 2018.

• Dayana Harris. Universidad Industrial de Santander, 2018.

• Víctor Sandoval. Universidad Industrial de Santander, 2018.

• Jennifer Hernández. Universidad de Cartagena, 2016. 

Research Experience

• May 2015–January 2017. Postdoctoral researcher in Computational Chemistry (program Es Tiempo de Volver by Colciencias). Chemistry institute, Universidad de Antioquia. Advisor: Albeiro Restrepo.

• May 2013–Abril 2015. Postdoctoral researcher in Computational Chemistry. Laboratory of Inorganic Chemistry, ETH Zürich. Advisor: Christophe Copèret.

• May 2007–September 2008. Fellowship of the Administrative Department of Science, Technology, and Innovation (COLCIENCIAS) of the Colombian government. Universidad de Cartagena. Advisor: Ricardo Vivas.

Publications 

1. Francisco Núñez-Zarur, Andrés Camilo Muñoz Peña, Michael L. Ariza-Gómez, José Rodríguez, Elizabeth Flórez Yepes. Catalytic Ammonia Synthesis over Pure, Defective and Doped Rutile TiO2: A DFT study. The Journal of Physical Chemistry C 2026, 130, 2148–2159.

2. Andrés Camilo Muñoz Peña, Elizabeth Flórez, Francisco Núñez-Zarur. Glycerol Adsorption on TiO2 Surfaces: A Systematic Periodic DFT Study. ChemistryOpen 2025, 14, e202400153.  

3. Camilo Prada, Eugenia Dzib, Francisco Núñez-Zarur, Pedro Salvador, Gabriel Merino, Carmen J. Calzado, Jhon Zapata-Rivera. Mechanism of Dinitrogen Photoactivation by P2PPhFe Complexes: Thermodynamic and Kinetic Computational Studies. Inorganic Chemistry 2024, 63, 21364–21374.

4. Jennifer Hernández-Mancera, Natalia Rojas-Valencia, Francisco Núñez-Zarur. Distortion Rules: Diene Ring Size Effects in Diels-Alder Reactions with Triazolinediones. ChemistrySelect 2024, 9, e202304683.

5. Natalia Rojas-Valencia, Sara Gómez, Tommaso Giovannini, Chiara Cappelli, Albeiro Restrepo, and Francisco Núñez-Zarur. Water Maintains the UV–Vis Spectral Features During the Insertion of Anionic Naproxen and Ibuprofen into Model Cell Membranes. The Journal of Physical Chemistry B 2023, 127, 2146-2155.  

6. Yair Alvarez-Ricardo, William Meza-Morales, Marco A. Obregón-Mendoza, Rubén A. Toscano, Francisco Núñez-Zarur, Juan M. Germán-Acacio, Nicolás Puentes-Díaz, Jorge Alí-Torres, Antonino Arenaza-Corona, María Teresa Ramírez-Apan, David Morales-Morales, and Raúl G. Enríquez. Synthesis, Characterization, Theoretical Studies and Antioxidant and Cytotoxic Evaluation of a Series of Tetrahydrocurcumin (THC)-Benzylated Derivatives. Journal of Molecular Structure 2023, 1273, 134355.

7. Alejandro Arias, Sara Gómez, Natalia Rojas-Valencia, Chiara Cappelli, Juliana A. Murillo–López, Francisco Núñez-Zarur and Albeiro Restrepo. Formation and evolution of C–C, C–O, C=O and C–N bonds in chemical reactions of prebiotic interest. RSC Advances 2022, 12, 28804.

8. Jennifer Hernández-Mancera, Natalia Rojas-Valencia, Francisco Núñez-Zarur. Rationalizing the Substituent Effects in Diels-Alder Reactions of Triazolinediones with Anthracene. The Journal of Physical Chemistry A 2022, 126, 6657−6667.

9. Adrián L. Orjuela, Francisco Núñez-Zarur, Jorge Alí-Torres. A Computational Protocol for the Calculation of Standard Reduction Potential of Iron Complexes: Application to Fe2+/3+-Aβ Model Systems Relevant to Alzheimer's Diseases. RSC advances 2022, 12, 24077.

10. Francisco Núñez-Zarur, Estefanía Diaz-López, Albeiro Restrepo. Alkane C‒H Activation and Ligand Exchange on Silica Supported d0 Metal Alkylidenes: Relevance to Alkane Metathesis. Dalton Transactions 2022, 51, 6416-6426.    

11. Francisco Núñez-Zarur, Aleix Comas-Vives. Understanding the Olefin Polymerization Initiation Mechanism by Cr(III)/SiO2 Using the Activation Strain Model. The Journal of Physical  Chemistry C 2022, 126, 296-308.  

12. Natalia Rojas-Valencia, Sara Gómez, Francisco Núñez-Zarur, Chiara Cappelli, Cacier Hadad, and Albeiro Restrepo. Thermodynamics and Intermolecular Interactions during the Insertion of Anionic Naproxen into Model Cell Membranes. The Journal of Physical  Chemistry B 2021, 125,10383-10391.  

13. Paola Tobón, Sara Gómez, Albeiro Restrepo and Francisco Núñez-Zarur. Role of Substrate Substituents in Alkene Metathesis Mediated by a Ru Alkylidene Catalyst. Organometallics 2021,40, 119-133.

14. Natalia Rojas-Valencia, Francisco Núñez-Zarur. The origin of the high reactivity of triazolinediones (TADs) in Diels-Alder reactions from a theoretical perspective. Tetrahedron 2020, 76, 131459. *Seleccionado como portada del número 38 la revista, 18 de septiembre de 2020.

15. Jennifer Paola Hernández Mancera, Francisco Núñez Zarur, Ricardo Vivas Reyes. Diels‐Alder Reactivity of a Chiral Anthracene Template with Symmetrical and Unsymmetrical Dienophiles: A DFT Study. Chemistry Open 2020, 9, 748-761.

16. Jennifer Paola Hernández Mancera, Francisco Núñez Zarur, Soledad Gutiérrez-Oliva, Alejandro Toro-Labbé, Ricardo Vivas Reyes. Diels-Alder Reaction Mechanisms of Substituted Chiral Anthracene: A Theoretical Study Based on the Reaction Force and Reaction Electronic Flux. Journal of Computational Chemistry 2020, 41, 2022-2032.

17. Leidy Y. Medina, Francisco Núñez-Zarur and Jhon F. Pérez Torres. Nonadiabatic effects in the nuclear probability and flux densities through the fractional Schrödinger equation. International Journal of Quantum Chemistry 2019, 119, e25952.

18. Estefanía Díaz, Albeiro Restrepo and Francisco Núñez-Zarur. Reactivity of a Silica-Supported Mo Alkylidene Catalyst toward Alkanes: A DFT Study on the Metathesis of Propane. Organometallics 2018, 37, 2023-2036. *Seleccionado como portada del número 13 la revista, 9 de julio de 2018.

19. Francisco Núñez-Zarur, Xavier Solans-Monfort and Albeiro Restrepo.  Mechanistic Insights into Alkane Metathesis Catalyzed by Silica-Supported Tantalum Hydrides: A DFT Study. Inorganic Chemistry, 2017, 56, 10458-10473.

20. Murielle F. Delley, C. S. Praveen, András P. Borosy, Francisco Núñez-Zarur, Aleix Comas-Vives, Christophe Copéret. Olefin Polymerization on Cr(III)/SiO2: Mechanistic Insights from the Differences in Reactivity Between Ethene and Propene. Journal of Catalysis. 2017, 354, 223-230.

21. Murielle F. Delley, Giuseppe Lapadula, Francisco Núñez-Zarur, Aleix Comas-Vives, Vidmantas Kalendra, Gunnar Jeschke, Dirk Baabe, Marc D. Walter, Aaron J. Rossini, Anne Lesage, Lyndon Emsley, Olivier Maury, and Christophe Copéret. Local Structures and Heterogeneity of Silica-Supported M(III) Sites Evidenced by EPR, IR, NMR, and Luminescence Spectroscopies. Journal of the American Chemical Society. 2017, 139, 8855–8867.

22. Leonard Floryan, András P. Borosy, Francisco Núñez-Zarur, Aleix Comas-Vives, Christophe Copéret. Strain effect and dual initiation pathway in CrIII/SiO2 polymerization catalysts from amorphous periodic models. Journal of Catalysis 2017, 346, 50-56.

23. Murielle F. Delley, Marius-C. Silaghi, Francisco Nuñez-Zarur, Kirill V. Kovtunov, Oleg G. Salnikov, Deven P. Estes, Igor V. Koptyug, Aleix Comas-Vives, and Christophe Copéret. X–H Bond Activation on Cr(III),O Sites (X = R, H): Key Steps in Dehydrogenation and Hydrogenation Processes. Organometallics 2017, 36, 234-244.

24. Patrick Wolf, Maxence Valla,  Francisco Núñez-Zarur, Aleix Comas-Vives, Aaron J. Rossini, Connor Firth, Hana Kallas, Anne Lesage, Lyndon Emsley, Christophe Copéret, and Ive Hermans. Correlating Synthetic Methods, Morphology, Atomic-Level Structure and Catalytic Activity of Sn-β Catalysts. ACS Catalysis 2016, 6, 4047-4063.

25. Christophe Copéret, Aleix Comas-Vives, Matthew P. Conley, Deven P. Estes, Alexey Fedorov, Victor Mougel, Haruki Nagae, Francisco Núñez-Zarur, and Pavel A. Zhizhko. Surface Organometallic and Coordination Chemistry toward Single-Site Heterogeneous Catalysts: Strategies, Methods, Structures, and Activities. Chemical Reviews 2016, 116, 323-421.

26. Francisco Núñez-Zarur, Aleix Comas-Vives. The Effect of the Electronic Nature of Spectator Ligands in the C–H Bond Activation of Ethylene by Cr (III) Silicates: An ab initio Study. CHIMIA International Journal for Chemistry 2015, 69, 225-229.

27. Matthew P. Conley, Murielle F. Delley, Francisco Núñez-Zarur, Aleix Comas-Vives, Christophe Copéret. Heterolytic Activation of C–H Bonds on CrIII–O Surface Sites Is a Key Step in Catalytic Polymerization of Ethylene and Dehydrogenation of Propane. Inorganic Chemistry 2015, 54, 5065–5078.

28. Patrick Wolf, Maxence Valla, Aaron J. Rossini, Aleix Comas Vives, Francisco Núñez Zarur, Bernard Malaman, Anne Lesage, Lyndon Emsley, Christophe Copéret, Ive Hermans. NMR Signatures of the Active Sites in Sn-β zeolite. Angewandte Chemie International Edition, 2014, 126, 10343-10347

29. Murielle F. Delley, Francisco Núñez Zarur, Matthew P. Conley, Aleix Comas Vives, Georges Siddiqi, Sébastien Norsic, Vincent Monteil, Olga V. Safonova, Christophe Copéret. Proton transfers are key elementary steps in ethylene polymerization on isolated chromium(III) silicates. Proceedings of the National Academy of Sciences (PNAS) 2014, 111, 11624-11629.

30. Francisco Núñez Zarur, Xavier Solans Monfort, Roser Pleixats, Luis Rodríguez Santiago, Mariona Sodupe. DFT Study on the Recovery of Hoveyda-Grubbs-Type catalyst precursors in enyne and diene Ring-Closing Metathesis. Chemistry, A European Journal 2013, 19, 14553-14565.

31. Francisco Núñez Zarur, Xavier Solans Monfort, Luis Rodríguez Santiago, Mariona Sodupe. Exo/endo selectivity of the ring closing enyne metathesis catalyzed by second generation Ru-based catalysts. Influence of reactant substituents. ACS Catalysis 2013, 3, 206-218.

32. Francisco Núñez Zarur, Jordi Poater, Luis Rodríguez Santiago, Xavier Solans Monfort, Miquel Solá, Mariona Sodupe. On the electronic structure of second generation Hoveyda-Grubbs alkene metathesis precursors. Computational and Theoretical Chemistry 2012, 996, 57-67.

33. Francisco Núñez Zarur, Xavier Solans Monfort, Luis Rodríguez Santiago, Mariona Sodupe. Differences in the Activation Processes of Phosphine-Containing and Grubbs–Hoveyda-Type Alkene Metathesis Catalysts. Organometallics 2012, 31, 4203-4215.

34. Rafael Mejía-Urueta, Francisco Núñez-Zarur, Ricardo Vivas-Reyes. Density functional study on electronic structures and reactivity in Carbazol-Oxadiazole dyads used in Organic Light Emitting Diodes. International Journal of Quantum Chemistry 2012, 112, 2808-2815.

35. Francisco Núñez Zarur, Xavier Solans Monfort, Luis Rodríguez Santiago, Roser Pleixats, Mariona Sodupe. Mechanistic Insights into Ring-Closing Enyne Metathesis with the Second-Generation Grubbs–Hoveyda Catalyst: A DFT Study. Chemistry, A European Journal 2011, Vol. 17, 7506-7520.

36. Francisco Núñez Zarur, Eduardo Arguello, Ricardo Vivas Reyes.  Density functional study on electronic structures and reactivity in methyl-substituted chelates used in Organic Light Emitting Diodes. International Journal of Quantum Chemistry 2010, 110, 1622-1636.

37. Ricardo Vivas Reyes, Francisco Núñez Zarur, Emiliano Martínez. Electronic structure and reactivity analysis for a set of Zn-chelates with substituted 8 hydroxyquinoline ligands and their application in OLED. Organic Electronics 2008, 9, 625–634.

38. Ricardo Vivas Reyes, Francisco Núñez Zarur, Angélica Padilla. Theoretical description of the geometry, electronic structure and reactivity analysis for a set of tris-chelates with application in organic light emitting diodes. Journal of the Chinese Chemical Society 2008, 55, 535-542.

39. Francisco Núñez Zarur, Ricardo Vivas Reyes. Ab initio study of luminescent substituted 8-hydroxyquinoline metal complexes with application in organic light emitting diodes. Journal of Molecular Structure: Theochem. 2008, Vol. 850, 127-134.

Awards and Distinctions

• Doctorate Extraordinary Award, Department of Chemistry, Universidad Autónoma de Barcelona, 2015.

• Postdoctoral Research Grant “Es Tiempo de Volver”, COLCIENCIAS-Universidad de Antioquia, 2015.

• Award for the best poster presentation. Runner´s up in Computational Chemistry. SCS Fall Meeting, University of Zürich, 2014.

• Cum Laude Distinction. Doctoral studies in Chemistry, Department of Chemistry, Universidad Autónoma de Barcelona, 2012.

• PhD grant for “Personal Investigador en Formación (PIF)”, Universidad Autónoma de Barcelona, 2008.

• Young Researcher scholarship, COLCIENCIAS-Universidad de Cartagena, 2007.

• Honor Diploma for the highest GPA in Chemistry, Universidad de Cartagena, 2006.