This October, our former member of IQCC Irene Prat was awarded the Premi Extraordinari for the best PhD thesis in 2017 from the University of Girona. Last year, she defended with success her PhD thesis on “Bioinspired non-heme iron catalysts for challenging oxidative transformations: mechanistic studies and catalytic applications on selective alkane hydroxylation and alkene cis-dihydroxilation”, supervised by
Institut de Química Computacional i Catàlisi
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News
Today a new paper was published in Chem. Eur. J. on the energy surfaces for a range of clusters of E2P4 (E=group 13 element). A.C. Castro, E. Osorio, J.L. Cabellos, E. Cerpa, E. Matito, M. Solà, M. Swart, and G. Merino “Exploring the Potential Energy Surface of E2 P4 Clusters (E=Group?13 Element): The Quest for Inverse
Today a new paper was published in Angew. Chem. Int. Ed. on the aromaticity of fullerenes. M. Garcia-Borràs, S. Osuna, M. Swart, J.M. Luis, and M. 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 It also featured on
Today a new paper was published in J. Am. Chem. Soc. on palladium-mediated generation of hydrogen from formic acid. J. Broggi, V. Jur?ík, O. Songis, A. Poater, L. Cavallo, A.M.Z. Slawin, and C.S.J. Cazin “The Isolation of [Pd{OC(O)H}(H)(NHC)(PR3 )] (NHC = N-Heterocyclic Carbene) and Its Role in Alkene and Alkyne Reductions Using Formic Acid” J. Am.
Today a new paper was published in Chem. Eur. J. on hydrocarbon and boron hydride chemistry. J. Poater, M. Solà, C. Viñas, and F. Teixidor “A Simple Link between Hydrocarbon and Borohydride Chemistries” Chem. Eur. J. 2013, 19, 4169-4175 DOI: 10.1002/chem.201204397 It was a collaboration of Miquel Solà with Prof. Teixidor, and featured on the back
Today a new paper was published in Int. J. Quant. Chem. because of the Perspective paper by Marcel Swart. M. Swart “Spin states of (bio)inorganic systems: Successes and pitfalls” Int. J. Quantum Chem. 2013, 113, 2-7 DOI: 10.1002/qua.24255 It also featured on the Cover of the journal!
Today a new paper was published in Chem. Eur. J. on the reactivity of fullerenes, and how this is determined by the fullerene isomer and the nature of the encapsulated cluster. S. Osuna, R. Valencia, A. Rodríguez-Fortea, M. Swart, M. Solà, and J.M. Poblet “Full Exploration of the Diels-Alder Cycloaddition on Metallofullerenes M3N@C80 (M=Sc, Lu, Gd):
Today a new paper was published in Chem. Comm. on the formation of products in Prato reactions, and how NMR parameters and reaction energies as computed by DFT are consistent. S. Osuna, A. Rodríguez-Fortea, J.M. Poblet, M. Solà, and M. Swart “Product formation in the Prato reaction on Sc3N@D5h-C80: preference for [5,6]-bonds, and not pyracylenic
Cover Soft Matter on binding of single-stranded homo-nucleotides to poly(3,4-ethylenedioxythiophene)
Today a new paper was published in Soft Matter on specific hydrogen bonds with guanine in the binding of single-stranded homo-nucleotides to poly(3,4-ethylenedioxythiophene). B. Teixeira-Dias, D. Zanuy, J. Poater, M. Solà, F. Estrany, L.J. del Valle, and C. Alemán “Binding of 6-mer single-stranded homo-nucleotides to poly(3,4-ethylenedioxythiophene): specific hydrogen bonds with guanine” Soft Matter 2011, 7, 9922- DOI:
Today a new Perspective paper was published in PCCP on the reactivity of endohedral (metallo)fullerenes. S. Osuna, M. Swart, and M. Solà “The reactivity of endohedral fullerenes. What can be learnt from computational studies?” Phys. Chem. Chem. Phys. 2011, 13, 3585-3603 DOI: 10.1039/c0cp01594f It also featured on the Cover of the journal!