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Results: 1089

Adrian Romero-Rivera, Marc Garcia-Borràs and Sílvia Osuna
Computational tools for the evaluation of laboratory-engineered biocatalysts
Chem. Commun., 2017, 53, 284-297
DOI: 10.1039/C6CC06055B

Marc Garcia-Borràs, Sílvia Osuna, J. M. Luis and Miquel Solà
Rationalizing the relative abundances of trimetallic nitride template-based endohedral metallofullerenes from aromaticity measures
Chem. Commun., 2017, 53, 4140-4143
DOI: 10.1039/C7CC01750B

Sara Vidal, Marta Izquierdo, Shamim Alom, Marc Garcia-Borràs, Salvatore Filippone, Sílvia Osuna, Miquel Solà, Richard J. Whitby and Nazario Martín
Effect of incarcerated HF on the exohedral chemical reactivity of HF@C60
Chem. Commun., 2017, 10993-10996 , 53
DOI: 10.1039/C7CC05987F
Keywords: Computational chemistry, Confined space, Cycloaddition, Density Functional Theory, Endohedral fullerenes

Mireia Rovira, Lucie Jašíková, Erik Andris, Ferran Acuña-Pares, Marta Soler, Imma Güell, Ming-Zheng Wang, Laura Gomez, Josep M. Luis, Jana Roithova and Xavi Ribas
CuI/CuIII prototypical organometallic mechanism for the deactivation of an active pincer-like CuI catalyst in Ullmann-type couplings
Chem. Commun., 2017, 53, 8786-8789
DOI: 10.1039/C7CC04491G

Guangyue Li, Miguel A. Maria-Solano, Adrian Romero-Rivera, Sílvia Osuna and Manfred T. Reetz
Inducing high activity of a thermophilic enzyme at ambient temperatures by directed evolution
Chem. Commun., 2017, 53, 9454-9457
DOI: 10.1039/C7CC05377K
Keywords: Catalysis, Computational chemistry, Enzyme design, Sustainable Catalysis

Òscar Torres, Miquel Solà, Anna Roglansa and Anna Pla-Quintana
Unusual reactivity of rhodium carbenes with allenes: an efficient asymmetric synthesis of methylenetetrahydropyran scaffolds
Chem. Commun., 2017, 53, 9922-9925
DOI: 10.1039/C7CC04803C

Daniel F.A.R. Dourado, Marcel Swart, Alexandra Teresa Pires Carvalho
Why the flavin dinucleotide cofactor needs to be covalently linked to Complex II of the electron transport chain for conversion of FADH2 to FAD
Chem. Eur. J., 2017, [], []
DOI: 10.1002/chem.201704622
Keywords: Computational chemistry, Metalloproteins

Filip Vlahovic, Maja Gruden and Marcel Swart
Rotating iron and titanium sandwich complexes
Chem. Eur. J., 2017, [], []
DOI: 10.1002/chem.201704829
Keywords: Chemical bonding, Computational chemistry, Organometallics

Joan Serrano-Plana, Ferran Acuña-Parés, Valeria Dantignana, Williamson N. Oloo, Esther Castillo, Apparao Draksharapu, Christopher J. Whiteoak, Vlad Martin-Diaconescu, Manuel G. Basallote, Josep M. Luis, Lawrence Que, Miquel Costas and Anna Company
Acid-triggered O-O bond heterolysis of a nonheme FeIII(OOH) species for the stereospecific hydroxylation of strong C-H bonds
Chem. Eur. J., 2017, [], []
DOI: 10.1002/chem.201704851
Keywords: Oxidation, Reaction mechanisms, Spectroscopy, Density Functional Theory, Computational chemistry

Yago García-Rodeja, Prof. Dr. Miquel Solà, Prof. Dr. F. Matthias Bickelhaupt, Dr. Israel Fernández
Understanding the Reactivity
Chem. Eur. J., 2017, 23, 11030-11036
DOI: 10.1002/chem.201701506

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