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Results: 138

Ferran Acuña-Parés, Miquel Costas, Josep M. Luis, Julio Lloret-Fillol
Theoretical Study of the Water Oxidation Mechanism with Non-heme Fe(Pytacn) Iron Complexes. Evidence That the Fe^IV (O)(Pytacn) Species Cannot React with the Water Molecule To Form the O–O Bond
Inorg. Chem., 2014, 53, 5474-5485
DOI: 10.1021/ic500108g

Heribert Reis, Josep M. Luis, Marc Garcia-Borràs, Bernard Kirtman
Computation of Nonlinear Optical Properties of Molecules with Large Amplitude Anharmonic Motions. III. Arbitrary Double-Well Potentials
J. Chem. Theory Comput., 2014, 10, 236-242
DOI: 10.1021/ct400938a

Óscar Torres, Anna Roglans, Anna Pla-Quintana, Josep M. Luis, Miquel Solà
Computational insight into Wilkinson’s complex catalyzed [2 + 2 + 2] cycloaddition mechanism leading to pyridine formation
J. Organomet. Chem., 2014, 768, 15-22
DOI: 10.1016/j.jorganchem.2014.06.014

Marc Font, Ferran Acuña-Parés, Teodor Parella, Jordi Serra, Josep M. Luis, Julio Lloret-Fillol, Miquel Costas, Xavi Ribas
Direct observation of two-electron Ag(I)/Ag(III) redox cycles in coupling catalysis
Nat Comms, 2014, 5, 4373
DOI: 10.1038/ncomms5373

Marc Garcia-Borràs, Sílvia Osuna, Marcel Swart, Josep M. Luis, Miquel Solà
Maximum Aromaticity as a Guiding Principle for the Most Suitable Hosting Cages in Endohedral Metallofullerenes
Angew. Chem. Int. Ed., 2013, 52, 9275-9278
DOI: 10.1002/anie.201303636

Cristina García-Simón, Marc Garcia-Borràs, Laura Gómez, Isaac Garcia-Bosch, Sílvia Osuna, Marcel Swart, Josep M. Luis, Concepció Rovira, Manuel Almeida, Inhar Imaz, Daniel Maspoch, Miquel Costas, Xavi Ribas
Self-Assembled Tetragonal Prismatic Molecular Cage Highly Selective for Anionic Guests
Chem-Eur J., 2013, 19, 1445-1456
DOI: 10.1002/chem.201203376

Marc Garcia-Borràs, Sílvia Osuna, Josep M. Luis, Marcel Swart, Miquel Solà
A Complete Guide on the Influence of Metal Clusters in the Diels-Alder Regioselectivity ofI -C₈₀ Endohedral Metallofullerenes
Chem-Eur J., 2013, 19, 14931-14940
DOI: 10.1002/chem.201302202

Marc Garcia-Borràs, Josep M. Luis, Marcel Swart, Miquel Solà
Diels–Alder and Retro-Diels–Alder Cycloadditions of (1,2,3,4,5-Pentamethyl)cyclopentadiene to La@C_2v-C₈₂: Regioselectivity and Product Stability
Chem-Eur J., 2013, 19, 4468-4479
DOI: 10.1002/chem.201203517

Irene Prat, Anna Company, Verònica Postils, Xavi Ribas, Lawrence Que, Josep M. Luis, Miquel Costas
The Mechanism of Stereospecific CH Oxidation by Fe(Pytacn) Complexes: Bioinspired Non-Heme Iron Catalysts Containing
Chem-Eur J., 2013, 19, 6724-6738
DOI: 10.1002/chem.201300110

Zoel Codolà, Isaac Garcia-Bosch, Ferran Acuña-Parés, Irene Prat, Josep M. Luis, Miquel Costas, Julio Lloret-Fillol
Electronic Effects on Single-Site Iron Catalysts for Water Oxidation
Chem-Eur J., 2013, 19, 8042-8047
DOI: 10.1002/chem.201301112