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Results: 3

Verònica Postils, Mònica Rodríguez, Gerard Sabenya, Ana Conde, M. Mar Díaz-Requejo, Pedro J. Pérez, Miquel Costas, Miquel Solà, Josep M. Luis
Mechanism of the Selective Fe-Catalyzed Arene Carbon–Hydrogen Bond Functionalization
ACS Catal., 2018, 8, 4313-4322
DOI: 10.1021/acscatal.7b03935
Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Sustainable Catalysis

Arnau Call, Federico Franco, Noufal Kandoth, Sergio Fernández, María González-Béjar, Julia Pérez-Prieto, Josep M. Luis, Julio Lloret-Fillol
Understanding light-driven H2 evolution through the electronic tuning of aminopyridine cobalt complexes
Chem. Sci., 2018, 9, 2609-2619
DOI: 10.1039/c7sc04328g
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Spectroscopy, Sustainable Catalysis

Verònica Postils, Maud Saint-André, Amy Timmins, Xiao-Xi Li, Yong Wang, Josep M. Luis, Miquel Solà, Sam de Visser
Quantum Mechanics/Molecular Mechanics Studies on the Relative Reactivities of Compound I and II in Cytochrome P450 Enzymes
Int. J. Mol. Sci., 2018, 19, 1974-
DOI: 10.3390/ijms19071974
Keywords: Computational chemistry, Density Functional Theory, Enzyme design, Organometallics, Sustainable Catalysis

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