Francisco Núñez-Zarur

发表

Electronic structure and reactivity analysis for a set of Zn-chelates with substituted 8-hydroxyquinoline ligands and their application in OLED

R. Vivas-Reyes, Francisco Núñez-Zarur, E. Martı´nez, 2008 .

Theoretical Description of the Geometry, Electronic Structure and Reactivity Analysis for a Set of tris-chelates with Application in Organic Light Emitting Diodes

R. Vivas-Reyes, Francisco Núñez-Zarur, Angélica Padilla, 2008 .

Density functional study on electronic structures and reactivity in methyl‐substituted chelates used in organic light‐emitting diodes

R. Vivas-Reyes, Francisco Núñez-Zarur, Eduardo Arguello, 2009 .

Understanding the Olefin Polymerization Initiation Mechanism by Cr(III)/SiO2 Using the Activation Strain Model

A. Comas‐Vives, Francisco Núñez-Zarur, 2021, The Journal of Physical Chemistry C.

Role of Substrate Substituents in Alkene Metathesis Mediated by a Ru Alkylidene Catalyst

Sara Gómez, Francisco Núñez-Zarur, Albeiro Restrepo, 2021 .

Formation and evolution of C-C, C-O, C[double bond, length as m-dash]O and C-N bonds in chemical reactions of prebiotic interest.

C. Cappelli, Sara Gómez, Natalia Rojas-Valencia, 2022, RSC advances.

Synthesis, Characterization, Theoretical Studies and Antioxidant and Cytotoxic Evaluation of a Series of Tetrahydrocurcumin (THC)-Benzylated Derivatives

R. Enríquez, J. Alí-Torres, J. M. Germán-Acacio, 2022, Journal of Molecular Structure.

Diels‐Alder Reactivity of a Chiral Anthracene Template with Symmetrical and Unsymmetrical Dienophiles: A DFT Study

R. Vivas-Reyes, Francisco Núñez-Zarur, Jennifer P. Hernández‐Mancera, 2020, ChemistryOpen.

Rationalizing the Substituent Effects in Diels-Alder Reactions of Triazolinediones with Anthracene.

Natalia Rojas-Valencia, Francisco Núñez-Zarur, Jennifer P. Hernández‐Mancera, 2022, The journal of physical chemistry. A.

NMR signatures of the active sites in Sn-β zeolite.

I. Hermans, A. Comas‐Vives, C. Copéret, 2014, Angewandte Chemie.

Proton transfers are key elementary steps in ethylene polymerization on isolated chromium(III) silicates

A. Comas‐Vives, S. Norsic, V. Monteil, 2014, Proceedings of the National Academy of Sciences.

A computational protocol for the calculation of the standard reduction potential of iron complexes: application to Fe2+/3+-Aβ model systems relevant to Alzheimer's disease

J. Alí-Torres, Francisco Núñez-Zarur, A. Orjuela, 2022, RSC advances.

DFT study on the recovery of Hoveyda-grubbs-type catalyst precursors in enyne and diene ring-closing metathesis.

L. Rodríguez-Santiago, M. Sodupe, X. Solans-Monfort, 2013, Chemistry.

Differences in the Activation Processes of Phosphine-Containing and Grubbs–Hoveyda-Type Alkene Metathesis Catalysts

L. Rodríguez-Santiago, M. Sodupe, X. Solans-Monfort, 2012 .

Local Structures and Heterogeneity of Silica-Supported M(III) Sites Evidenced by EPR, IR, NMR, and Luminescence Spectroscopies.

A. Comas‐Vives, M. Walter, G. Jeschke, 2017, Journal of the American Chemical Society.

Surface Organometallic and Coordination Chemistry toward Single-Site Heterogeneous Catalysts: Strategies, Methods, Structures, and Activities.

Christophe Copéret, Francisco Núñez-Zarur, A. Comas‐Vives, 2016, Chemical reviews.

Olefin polymerization on Cr(III)/SiO2: Mechanistic insights from the differences in reactivity between ethene and propene

A. Comas‐Vives, C. Copéret, C. Praveen, 2017 .

Strain effect and dual initiation pathway in CrIII/SiO2 polymerization catalysts from amorphous periodic models

A. Comas‐Vives, C. Copéret, A. Borosy, 2017 .

Heterolytic Activation of C-H Bonds on Cr(III)-O Surface Sites Is a Key Step in Catalytic Polymerization of Ethylene and Dehydrogenation of Propane.

A. Comas‐Vives, C. Copéret, M. Conley, 2015, Inorganic chemistry.

Exo/endo Selectivity of the Ring-Closing Enyne Methathesis Catalyzed by Second Generation Ru-Based Catalysts. Influence of Reactant Substituents

L. Rodríguez-Santiago, M. Sodupe, X. Solans-Monfort, 2013 .

The origin of the high reactivity of triazolinediones (TADs) in Diels-Alder reactions from a theoretical perspective

Natalia Rojas-Valencia, Francisco Núñez-Zarur, 2020 .

Mechanistic Insights into Alkane Metathesis Catalyzed by Silica-Supported Tantalum Hydrides: A DFT Study.

X. Solans-Monfort, Francisco Núñez-Zarur, Albeiro Restrepo, 2017, Inorganic chemistry.

X–H Bond Activation on Cr(III),O Sites (X = R, H): Key Steps in Dehydrogenation and Hydrogenation Processes

A. Comas‐Vives, C. Copéret, I. Koptyug, 2017 .

On the electronic structure of second generation Hoveyda-Grubbs alkene metathesis precursors

L. Rodríguez-Santiago, M. Sodupe, M. Solà, 2012 .

Correlating Synthetic Methods, Morphology, Atomic-Level Structure, and Catalytic Activity of Sn-β Catalysts

I. Hermans, A. Comas‐Vives, C. Copéret, 2016 .

Mechanistic insights into ring-closing enyne metathesis with the second-generation Grubbs-Hoveyda catalyst: a DFT study.

L. Rodríguez-Santiago, M. Sodupe, X. Solans-Monfort, 2011, Chemistry.

Nonadiabatic effects in the nuclear probability and flux densities through the fractional Schrödinger equation

J. F. Pérez-Torres, Francisco Núñez-Zarur, Leidy Y. Medina, 2019, International Journal of Quantum Chemistry.

Surface Organometallic and Coordination Chemistry Toward Single-Site Heterogeneous Catalysts: Strategies, Methods, Structures, and Activities

A. Comas‐Vives, A. Fedorov, C. Copéret, 2016 .

Density functional study on electronic structures and reactivity in carbazol‐oxadiazole dyads used in organic light emitting diodes

R. Vivas-Reyes, Francisco Núñez-Zarur, Rafael Mejía-Urueta, 2012 .

Thermodynamics and Intermolecular Interactions during the Insertion of Anionic Naproxen into Model Cell Membranes.

C. Cappelli, Sara Gómez, C. Hadad, 2021, The journal of physical chemistry. B.

Ab initio study of luminescent substituted 8-hydroxyquinoline metal complexes with application in organic light emitting diodes

R. Vivas-Reyes, Francisco Núñez-Zarur, 2008 .

Diels‐Alder reaction mechanisms of substituted chiral anthracene: A theoretical study based on the reaction force and reaction electronic flux

Soledad Gutiérrez-Oliva, Alejandro Toro-Labbé, Jennifer Paola Hernández Mancera, 2020, J. Comput. Chem..

NMR signatures of the active sites in Sn-β zeolite.

A. Comas‐Vives, C. Copéret, A. Lesage, 2014, Angewandte Chemie.

Reactivity of a Silica-Supported Mo Alkylidene Catalyst toward Alkanes:A DFT Study on the Metathesis of Propane

Francisco Núñez-Zarur, Albeiro Restrepo, Estefanía Diaz, 2018 .