Llistar Títols per Autor "Swart, Marcel"

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doc icon DUGiDocs 2012 Ab initio absorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field Domingo Toro, Alex ; Rodríguez Fortea, Antonio ; Swart, Marcel ; Graaf, Coen de ; Broer, Ria
out url icon Recercat Ab initio absorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field Domingo Toro, Alex ; Rodríguez Fortea, Antonio ; Swart, Marcel ; Graaf, Coen de ; Broer, Ria
doc icon DUGiDocs 2013 Aromaticity as the driving force for the stability of non-IPR endohedral metallofullerene Bingel-Hirsch adducts Garcia Borràs, Marc ; Osuna Oliveras, Sílvia ; Swart, Marcel ; Luis Luis, Josep Maria ; Echegoyen, Luis A. ; Solà i Puig, Miquel
doc icon DUGiDocs 2012 An Assessment of the Validity of the Maximum Hardness Principle in Chemical Reactions Poater i Teixidor, Jordi ; Swart, Marcel ; Solà i Puig, Miquel
doc icon DUGiDocs 14 juliol 2014 B-DNA structure and stability: the role of hydrogen bonding, π-π Stacking interactions, twist-angle, and solvation Poater i Teixidor, Jordi ; Swart, Marcel ; Bickelhaupt, Friedrich Matthias ; Fonseca Guerra, Célia
out url icon Recercat B-DNA structure and stability: the role of hydrogen bonding, π-π Stacking interactions, twist-angle, and solvation Poater i Teixidor, Jordi ; Swart, Marcel ; Bickelhaupt, F. Matthias ; Fonseca Guerra, Célia
doc icon DUGiDocs 2013 Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H- Swart, Marcel ; Bickelhaupt, Friedrich Matthias
out url icon Recercat Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H- Swart, Marcel ; Bickelhaupt, F. Matthias
doc icon DUGiDocs 2013 A change in the oxidation state of iron: Scandium is not innocent Swart, Marcel
doc icon DUGiDocs 2015 Characterization and reactivity of a terminal nickel(III)-oxygen adduct Pirovano, Paolo ; Farquhar, Erik R. ; Swart, Marcel ; Fitzpatrick, Anthony J. ; Morgan, Grace G. ; McDonald, Aidan R.
doc icon DUGiDocs 2012 Chemical bonding in supermolecular flowers Castro Aguilera, Abril Carolina ; Johansson, Mikael P. ; Merino, Gabriel ; Swart, Marcel
doc icon DUGiDocs 24 setembre 2012 Chemical Shifts in Nucleic Acids Studied by Density Functional Theory Calculations and Comparison with Experiment Fonville, Judith M. ; Swart, Marcel ; Vokáčová, Zuzana ; Sychrovský, Vladimír ; Šponer, Judit E. ; Šponer, Jiří ; Hilbers, Cornelis W. ; Bickelhaupt, Friedrich Matthias ; Wijmenga, Sybren S.
doc icon DUGiDocs 25 octubre 2013 A complete guide on the influence of metal clusters in the diels-alder regioselectivity of Ih-C80 endohedral metallofullerenes Garcia Borràs, Marc ; Osuna Oliveras, Sílvia ; Luis Luis, Josep Maria ; Swart, Marcel ; Solà i Puig, Miquel
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
doc icon DUGiDocs 22 juliol 2013 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 Borràs, Marc ; Luis Luis, Josep Maria ; Swart, Marcel ; Solà i Puig, Miquel
doc icon DUGiDocs 1 setembre 2012 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
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 Borràs, Marc ; Luis Luis, Josep Maria ; Swart, Marcel ; Solà i Puig, Miquel
doc icon DUGiDocs 2011 Dispersion Corrections Essential for the Study of Chemical Reactivity in Fullerenes Osuna Oliveras, Sílvia ; Swart, Marcel ; Solà i Puig, Miquel
doc icon DUGiDocs 2013 Electrochemical control of the regioselectivity in the exohedral functionalization of C60: The role of aromaticity Garcia Borràs, Marc ; Osuna Oliveras, Sílvia ; Swart, Marcel ; Luis Luis, Josep Maria ; Solà i Puig, Miquel
doc icon DUGiDocs 1 gener 2017 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 2014 Electronic structure investigation and parametrization of biologically relevant iron-sulfur clusters Carvalho, Alexandra T P ; Swart, Marcel
doc icon DUGiDocs 7 maig 2014 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.
doc icon DUGiDocs 2012 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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