- sec.iqcc@udg.edu
- +34 972 41 83 57
Publications
Results: 80
Lluís Blancafort, Quan-Song Li, Annapaola Migani, Xing-Liang Peng, Ze-Sheng Li
Theoretical study of non-Hammett vs Hammett behaviour in the thermolysis and photolysis of arylchlorodiazirines
Phys. Chem. Chem. Phys., 2018, 20, 1181-1188
DOI: 10.1039/C7CP07281CKeywords: Computational chemistry, Excited states, Light-driven synthesis, Reaction mechanisms, Real-space analysis
Yago García-Rodeja, Miquel Solà, Israel Fernández
Influence of the charge on the reactivity of azafullerenes
Phys. Chem. Chem. Phys., 2018, 20, 28011-28018
DOI: 10.1039/C8CP06031BKeywords: Computational chemistry, Cycloaddition, Density Functional Theory, Fullerenes, Reaction mechanisms
Naeimeh Bahri-Laleh, Ahad Hanifpour, Seyed Amin Mirmohammadi, Albert Poater, Mehdi Nekoomanesh-Haghighi, Giovanni Talarico, Luigi Cavallo
Computational modeling of heterogeneous Ziegler-Natta catalysts for olefins polymerization
Progress in Polymer Science, 2018, 84, 89-114
DOI: 10.1016/j.progpolymsci.2018.06.005Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms
Barbara Ticconi, Arianna Colcerasa, Stefano Di Stefano, Osvaldo Lanzalunga, Andrea Lapi, Marco Mazzonna, Giorgio Olivo
Oxidative functionalization of aliphatic and aromatic amino acid derivatives with H2 O2 catalyzed by a nonheme imine based iron complex
RSC Adv., 2018, 8, 19144-19151
DOI: 10.1039/C8RA02879FKeywords: Catalysis, Electron and energy transfer, High-valent metal complexes, Oxidation, Reaction mechanisms
Michael Trose, Fady Nahra, Albert Poater, David B. Cordes, Alexandra M. Z. Slawin, Luigi Cavallo, Catherine S. J. Cazin
Investigating the Structure and Reactivity of Azolyl-Based Copper(I)–NHC Complexes: The Role of the Anionic Ligand
ACS Catal, 2017, 7, 8176–8183
DOI: 10.1021/acscatal.7b02737Keywords: Catalysis, Chemical bonding, Computational chemistry, Predictive Chemistry, Reaction mechanisms
Teresa Corona, Anna Company
Especies metal-imido de alta valencia con metales tardíosde la primera serie de transición
An. Quim., 2017, 113, 162-169
DownloadKeywords: Spectroscopy, High-valent metal complexes, Catalysis, Chemical bonding, Reaction mechanisms
Kallol Ray, Marcel Swart, Wonwoo Nam, Jason England, Eckhard Bill, Erik R. Farquhar, Mi Yoo, Kumaran Elumalai, Yong-Min Lee, Xenia Engelmann, Inés Monte Pérez
A Highly Reactive Oxoiron(IV) Complex Supported by a Bioinspired N3O Macrocylic Ligand
Angew. Chem. Int. Ed., 2017, 56, 14384–14388
DOI: 10.1002/anie.201707872Keywords: Catalysis, High-valent metal complexes, Reaction mechanisms, Computational chemistry, Density Functional Theory
Teresa Corona, Sandeep K. Padamati, Ferran Acuña-Parés, Carole Duboc, Wesley R. Browneb, Anna Company
Trapping of superoxido cobalt and peroxido dicobalt species formed reversibly from CoII and O2
Chem. Commun., 2017, 53, 11782-11785
DOI: 10.1039/C7CC05904CKeywords: High-valent metal complexes, Oxidation, Spectroscopy, Density Functional Theory, Reaction mechanisms
Jesús Antonio Luque-Urrutia, Albert Poater
The Fundamental Noninnocent Role of Water for the Hydrogenation of Nitrous Oxide by PNP Pincer Ru-based Catalysts
Inorg. Chem., 2017, 56, 14383–14387
DOI: 10.1021/acs.inorgchem.7b02630Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms
Annapaola Migani, Lluís Blancafort
What Controls Photocatalytic Water Oxidation on Rutile TiO2(110) under Ultra-High-Vacuum Conditions?
J. Am. Chem. Soc., 2017, 139, 11845–11856
DOI: 10.1021/jacs.7b05121Keywords: Computational chemistry, Excited states, Photocatalysis, Light-driven synthesis, Reaction mechanisms