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!
Institut de Química Computacional i Catàlisi
- sec.iqcc@udg.edu
- +34 972 41 83 57
Category: Covers
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 paper was published in Org. Biomol. Chem. on a combined mechanistic and computational study of the gold(I) catalyzed formation of substituted indenes, which was a collaboration of Albert Poater with Prof. Nolan. P. Nun, S. Gaillard, A. Poater, L. Cavallo, and S.P. Nolan “A combined mechanistic and computational study of the gold(I
Today a new paper was published in Dalton Transactions on metathesis catalysts to rationalise the structural, electronic and spectroscopic properties of Mo and W imido olefin metathesis catalysts by using either simplified or actual ligands of the experimental complexes. A. Poater, X. Solans-Monfort, E. Clot, C. Copéret, and O. Eisenstein “DFT calculations of d0 M(NR)(CHtBu)(X)(Y) (M =