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.
Andrés Camilo Muñoz Peña; Elizabeth Flórez; Francisco Núñez-Zarur:
Glycerol Adsorption on TiO2 Surfaces: A Systematic Periodic DFT Study. ChemistryOpen 2025, 14, e202400153.
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.
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.
Natalia Rojas-Valencia; Sara Gómez; Tommaso Giovannini; Chiara Cappelli; Albeiro Restrepo; 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.
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.
Alejandro Arias; Sara Gómez; Natalia Rojas-Valencia; Chiara Cappelli; Juliana A. Murillo¿López; Francisco Núñez-Zarur; 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.
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
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+-A¿ Model Systems Relevant to Alzheimer's Diseases. RSC advances 2022, 12, 24077
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
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
Natalia Rojas-Valencia; Sara Gómez; Francisco Núñez-Zarur; Chiara Cappelli; Cacier Hadad; 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
Paola Tobón; Sara Gómez; Albeiro Restrepo; Francisco Núñez-Zarur:
Role of Substrate Substituents in Alkene Metathesis Mediated by a Ru Alkylidene Catalyst. Organometallics 2021,40, 119-133
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
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
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
Leidy Y. Medina; Francisco Núñez-Zarur; 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
Estefanía Díaz; Albeiro Restrepo; 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.
Francisco Núñez-Zarur; Xavier Solans-Monfort; Albeiro Restrepo:
Mechanistic Insights into Alkane Metathesis Catalyzed by Silica-Supported Tantalum Hydrides: A DFT Study. Inorganic Chemistry, 2017, 56, 10458-10473
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.
Murielle F. Delley; Giuseppe Lapadula; Francisco Nún¿ez-Zarur; Aleix Comas-Vives; Vidmantas Kalendra; Gunnar Jeschke; Dirk Baabe; Marc D. Walter; Aaron J. Rossini; Anne Lesage; Lyndon Emsley; Olivier Maury; 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
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
Murielle F. Delley; Marius-C. Silaghi; Francisco Nuñez-Zarur; Kirill V. Kovtunov; Oleg G. Salnikov; Deven P. Estes; Igor V. Koptyug; Aleix Comas-Vives; 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
Christophe Copéret; Aleix Comas-Vives; Matthew P. Conley; Deven P. Estes; Alexey Fedorov; Victor Mougel; Haruki Nagae; Francisco Núñez-Zarur; Pavel A. Zhizhko:
Surface Organometallic and Coordination Chemistry toward Single-Site Heterogeneous Catalysts: Strategies, Methods, Structures, and Activities. Chemical Reviews 2016, 116, 323-421
Patrick Wolf; Maxence Valla; Francisco Núñez-Zarur; Aleix Comas-Vives; Aaron J. Rossini; Connor Firth; Hana Kallas; Anne Lesage; Lyndon Emsley; Christophe Copéret; Ive Hermans:
Correlating Synthetic Methods, Morphology, Atomic-Level Structure and Catalytic Activity of Sn-¿ Catalysts. ACS Catalysis 2016, 6, 4047-4063
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
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
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-¿ zeolite. Angewandte Chemie International Edition, 2014, 126, 10343-10347
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
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
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
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
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
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
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.
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
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
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
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
