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123 items found

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FormatDateTitleAuthor
FormatDateTitleAuthor
doc icon DUGiDocs 2013 October 25 A complete guide on the influence of metal clusters in the diels-alder regioselectivity of Ih-C80 endohedral metallofullerenes Garcia BorrĂ s, Marc ; Osuna Oliveras, SĂ­lvia ; Luis Luis, Josep Maria ; Swart, Marcel ; SolĂ  i Puig, Miquel
doc icon DUGiDocs 2018 December 18 Computational studies of enzymatic and biomimetic catalysts Romero Rivera, Adrian
doc icon DUGiDocs 2017 November 17 Computational study of nuclear magnetic shielding constants Castro Aguilera, Abril Carolina
doc icon DUGiDocs 2013 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 Zlatar, Matija ; Gruden-Pavlović, Maja ; Güell Serra, Mireia ; Swart, Marcel
out url icon Recercat 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 Zlatar, Matija ; Gruden-Pavlović, Maja ; Güell Serra, Mireia ; Swart, Marcel
doc icon DUGiDocs 2013 July 22 Corrigendum: Diels-Alder and Retro-Diels-Alder cycloadditions of (1,2,3,4,5-pentamethyl)cyclopentadiene to La@C2v-C82: Regioselectivity and product stability (Chemistry - A European Journal (2013) 19 DOI:10.1002/chem.201203517) Garcia BorrĂ s, Marc ; Luis Luis, Josep Maria ; Swart, Marcel ; SolĂ  i Puig, Miquel
out url icon Recercat Corrigendum: Diels-Alder and Retro-Diels-Alder cycloadditions of (1,2,3,4,5-pentamethyl)cyclopentadiene to La@C2v-C82: Regioselectivity and product stability (Chemistry - A European Journal (2013) 19 DOI:10.1002/chem.201203517) Garcia BorrĂ s, Marc ; Luis Luis, Josep Maria ; Swart, Marcel ; SolĂ  i Puig, Miquel
out url icon Recercat Density functional study on UV/VIS spectra of copper-protein active sites: the effect of mutations Swart, Marcel ; Johansson, Mikael P.
doc icon DUGiDocs 2012 September 1 Density functional study on UV/VIS spectra of copper-protein active sites: the effect of mutations Swart, Marcel ; Johansson, Mikael P.
doc icon DUGiDocs 2014 A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals Gruden-Pavlović, Maja ; Stepanović, Stepan ; Perić, M. ; Güell Serra, Mireia ; Swart, Marcel
out url icon Recercat A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals Gruden-Pavlović, Maja ; Stepanović, Stepan ; Perić, M. ; Güell Serra, Mireia ; Swart, Marcel
doc icon DUGiDocs 2013 Diels-Alder and Retro-Diels-Alder cycloadditions of (1,2,3,4,5-pentamethyl)cyclopentadiene to La@C2v-C82: Regioselectivity and product stability Garcia BorrĂ s, Marc ; Luis Luis, Josep Maria ; Swart, Marcel ; SolĂ  i Puig, Miquel
out url icon Recercat Diels-Alder and Retro-Diels-Alder cycloadditions of (1,2,3,4,5-pentamethyl)cyclopentadiene to La@C2v-C82: Regioselectivity and product stability Garcia BorrĂ s, Marc ; Luis Luis, Josep Maria ; Swart, Marcel ; SolĂ  i Puig, Miquel
out url icon Recercat Dispersion Corrections Essential for the Study of Chemical Reactivity in Fullerenes Osuna Oliveras, SĂ­lvia ; Swart, Marcel ; SolĂ  i Puig, Miquel
doc icon DUGiDocs 2011 Dispersion Corrections Essential for the Study of Chemical Reactivity in Fullerenes Osuna Oliveras, SĂ­lvia ; Swart, Marcel ; SolĂ  i Puig, Miquel
doc icon DUGiDocs 2013 Electrochemical control of the regioselectivity in the exohedral functionalization of C60: The role of aromaticity Garcia BorrĂ s, Marc ; Osuna Oliveras, SĂ­lvia ; Swart, Marcel ; Luis Luis, Josep Maria ; SolĂ  i Puig, Miquel
out url icon Recercat Electrochemical control of the regioselectivity in the exohedral functionalization of C60: The role of aromaticity Garcia BorrĂ s, Marc ; Osuna Oliveras, SĂ­lvia ; Swart, Marcel ; Luis Luis, Josep Maria ; SolĂ  i Puig, Miquel
out url icon Recercat Electrochemical polymerization of iron(III) polypyridyl complexes through C-C coupling of redox non-innocent phenolato ligands Unjaroen, Duenpen ; Swart, Marcel ; Browne, Wesley R.
doc icon DUGiDocs 2017 January 1 Electrochemical polymerization of iron(III) polypyridyl complexes through C-C coupling of redox non-innocent phenolato ligands Unjaroen, Duenpen ; Swart, Marcel ; Browne, Wesley R.
out url icon Recercat Electronic structure investigation and parametrization of biologically relevant iron-sulfur clusters Carvalho, Alexandra T P ; Swart, Marcel
doc icon DUGiDocs Electronic structure investigation and parametrization of biologically relevant iron-sulfur clusters Carvalho, Alexandra T.P. ; Swart, Marcel
doc icon DUGiDocs 2014 May 7 Energetics of charges in organic semiconductors and at organic donor-acceptor interfaces Gorczak, Natalie ; Swart, Marcel ; Grozema, Ferdinand C.
out url icon Recercat Energetics of charges in organic semiconductors and at organic donor-acceptor interfaces Gorczak, Natalie ; Swart, Marcel ; Grozema, Ferdinand C.
out url icon Recercat Energetics of charges in organic semiconductors and at organic donor-acceptor interfaces Gorczak, Natalie ; Swart, Marcel ; Grozema, Ferdinand C.
out url icon Recercat The Exohedral Diels–Alder Reactivity of the Titanium Carbide Endohedral Metallofullerene Ti2C2@D3h-C78: Comparison with D3h-C78 and M3N@D3h-C78 (M=Sc and Y) Reactivity Garcia Borràs, Marc ; Osuna Oliveras, Sílvia ; Luis Luis, Josep Maria ; Swart, Marcel ; Solà i Puig, Miquel
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