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Results: 138

Robert Zaleśny, Marc Garcia-Borràs, Robert W. Góra, Miroslav Medveď, Josep M. Luis
On the physical origins of interaction-induced vibrational (hyper)polarizabilities
Phys. Chem. Chem. Phys. , 2016, 18, 22467-22477
DOI: 10.1039/C6CP02500E

Azin Hassanpour, Ferran Acuña-Parés, Josep M. Luis, Olaf Cussó, Silvia Morales de la Rosa, José Miguel Campos-Martín, Jose L. G. Fierro, Miquel Costas, Julio Lloret-Fillol, Rubén Mas-Ballesté
H2 oxidation versus organic substrate oxidation in non-heme iron mediated reactions with H2 O2
Chem. Commun., 2015, 51, 14992-14995
DOI: 10.1039/C5CC06402C

Verònica Postils, Marc Garcia-Borràs, Miquel Solà, Josep M. Luis, Eduard Matito
On the existence and characterization of molecular electrides
Chem. Commun., 2015, 51, 4865-4868
DOI: 10.1039/c5cc00215j

Verònica Postils, Anna Company, Miquel Solà, Miquel Costas, Josep M. Luis
Computational Insight into the Mechanism of Alkane Hydroxylation by Non-heme Fe(PyTACN) Iron Complexes. Effects of the Substrate and Solvent
Inorg. Chem., 2015, 54, 8223-8236
DOI: 10.1021/acs.inorgchem.5b00583

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

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