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Results: 114

Jordi Serra, Christopher J. Whiteoak, Ferran Acuña-Parés, Marc Font, Josep M. Luis, Julio Lloret-Fillol, Xavi Ribas
Oxidant-Free Au(I)-Catalyzed Halide Exchange and Csp2 –O Bond Forming Reactions
J. Am. Chem. Soc., 2015, 137, 13389-13397
DOI: 10.1021/jacs.5b08756

Robert Zaleśny, Angelika Baranowska-Łączkowska, Miroslav Medveď, Josep M. Luis
Comparison of Property-Oriented Basis Sets for the Computation of Electronic and Nuclear Relaxation Hyperpolarizabilities
J. Chem. Theory Comput., 2015, 11, 4119-4128
DOI: 10.1021/acs.jctc.5b00434

Robert Zaleśny, RobertW. Góra, Josep M. Luis, Wojciech Bartkowiak
On the particular importance of vibrational contributions to the static electrical properties of model linear molecules under spatial confinement
Phys. Chem. Chem. Phys., 2015, 17, 21782-21786
DOI: 10.1039/c5cp02865e

Mireia Rovira, Marc Font, Ferran Acuña-Parés, Teodor Parella, Josep M. Luis, Julio Lloret-Fillol, Xavi Ribas
Aryl-Copper(III)-Acetylides as Key Intermediates in C sp 2 – Csp Model Couplings under Mild Conditions
Chem-Eur J., 2014, 20, 10005-10010
DOI: 10.1002/chem.201402711

Ferran Acuña-Parés, Zoel Codolà, Miquel Costas, Josep M. Luis, Julio Lloret-Fillol
Unraveling the Mechanism of Water Oxidation Catalyzed by Nonheme Iron Complexes
Chem-Eur J., 2014, 20, 5696-5707
DOI: 10.1002/chem.201304367

Marc Garcia-Borràs, Sílvia Osuna, Josep M. Luis, Marcel Swart, Miquel Solà
The role of aromaticity in determining the molecular structure and reactivity of (endohedral metallo)fullerenes
Chem. Soc. Rev., 2014, 43, 5089-5105
DOI: 10.1039/c4cs00040d

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 FeIV (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

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