Browsing by Author "Güell Serra, Mireia"
​ ​ scopusId Güell Serra, Mireia​ ​

Analysis of electron delocalization in aromatic systems: individual molecular orbital contributions to Para-Delocalization Indexes (PDI)

Alkane hydroxylation by a nonheme iron catalyst that challenges the heme paradigm for oxygenase action

Importance of the basis set for the spin-state energetics of iron complexes

Structure, Bonding, and Relative Stability of the Ground and Low-Lying Electronic States of CuO2. The role of exact exchange

Theoretical study of the hydroxylation of phenols mediated by an end-on bound superoxo copper(II) complex

Theoretical study of the hydroxylation of phenolates by the Cu2O2(N,N'-dimethylethylendiamine)22+ complex

Olefin-Dependent Discrimination Between Two Nonheme HO-FeV=O Tautomeric Species in Catalytic H2O2 Epoxidations

Theoretical studies of systems of biochemical interest containing Fe and Cu transition metals

Thesis open access ​

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O2 Activation and Selective Phenolate ortho Hydroxylation by an Unsymmetric Dicopper m-h1:h1 -Peroxido Complex

Spin-State Corrected Gaussian-Type Orbital Basis Sets

Modeling the cis-Oxo-Labile Binding Site Motif of Non-Heme Iron Oxygenases: Water Exchange and Oxidation Reactivity of a Non-Heme Iron(IV)-Oxo Compound Bearing a Tripodal Tetradentate Ligand

Observation of Fe(V)=O using variable-temperature mass spectrometry and its enzyme-like C–H and C=C oxidation reactions

Química recreativa i eines 2.0 per a la didàctica i divulgació de la química = Recreational chemistry and 2.0 tools as a way to teach and disseminate chemistry

Computational study of the spin-state energies and UV-Vis spectra of bis (1,4,7-triazacyclononane) complexes of some first-row transition metal cations

Hands-on with two MOOCs using the MiriadaX platform

A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals