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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 2014 May 7 Energetics of charges in organic semiconductors and at organic donor-acceptor interfaces Gorczak, Natalie ; Swart, Marcel ; Grozema, Ferdinand C.
doc icon DUGiDocs 2021 December 10 Enzymatic and bioinspired iron oxidation chemistry: a computational study D’Amore, Lorenzo
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
doc icon DUGiDocs 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
out url icon Recercat Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino) benzaldehyde Čobeljić, Božidar ; Pevec, Andrej ; Stepanović, Stepan ; Spasojević, Vojislav ; Milenković, Milica ; Turel, Iztok ; Swart, Marcel ; Gruden-Pavlović, Maja ; Adaila, Kawther ; Anelković, Katarina
doc icon DUGiDocs Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino) benzaldehyde Čobeljić, Božidar ; Pevec, Andrej ; Stepanović, Stepan ; Spasojević, Vojislav ; Milenković, Milica ; Turel, Iztok ; Swart, Marcel ; Gruden-Pavlović, Maja ; Adaila, Kawther ; Andjelković, Katarina
out url icon Recercat Exploring the potential energy surface of E2P4 clusters (E=Group 13 element): The quest for inverse carbon-free sandwiches Castro Aguilera, Abril Carolina ; Osorio, Edison ; Cabellos, José Luis ; Cerpa, Erick ; Matito i Gras, Eduard ; Solà i Puig, Miquel ; Swart, Marcel ; Merino, Gabriel
doc icon DUGiDocs Exploring the potential energy surface of E2P4 clusters (E=Group 13 element): The quest for inverse carbon-free sandwiches Castro Aguilera, Abril Carolina ; Osorio, Edison ; Cabellos, José Luis ; Cerpa, Erick ; Matito i Gras, Eduard ; Solà i Puig, Miquel ; Swart, Marcel ; Merino, Gabriel
out url icon Recercat The Frozen Cage Model: A Computationally Low-Cost Tool for Predicting the Exohedral Regioselectivity of Cycloaddition Reactions Involving Endohedral Metallofullerenes Garcia Borràs, Marc ; Romero Rivera, Adrián ; Osuna Oliveras, Sílvia ; Luis Luis, Josep Maria ; Swart, Marcel ; Solà i Puig, Miquel
doc icon DUGiDocs The Frozen Cage Model: A Computationally Low-Cost Tool for Predicting the Exohedral Regioselectivity of Cycloaddition Reactions Involving Endohedral Metallofullerenes Garcia Borràs, Marc ; Romero Rivera, Adrián ; Osuna Oliveras, Sílvia ; Luis Luis, Josep Maria ; Swart, Marcel ; Solà i Puig, Miquel
out url icon Recercat Full Exploration of the Diels–Alder Cycloaddition on Metallofullerenes M3N@C80 (M=Sc, Lu, Gd): The D5h versus Ih Isomer and the Influence of the Metal Cluster Osuna Oliveras, Sílvia ; Valencia, Ramón ; Rodríguez Fortea, Antonio ; Swart, Marcel ; Solà i Puig, Miquel ; Poblet, Josep M.
out url icon Recercat Full Exploration of the Diels–Alder Cycloaddition on Metallofullerenes M3N@C80 (M=Sc, Lu, Gd): The D5h versus Ih Isomer and the Influence of the Metal Cluster Osuna Oliveras, Sílvia ; Valencia, Ramon ; Rodríguez Fortea, Antonio ; Swart, Marcel ; Solà i Puig, Miquel ; Poblet, Josep M.
doc icon DUGiDocs Full Exploration of the Diels–Alder Cycloaddition on Metallofullerenes M3N@C80 (M=Sc, Lu, Gd): The D5h versus Ih Isomer and the Influence of the Metal Cluster Osuna Oliveras, Sílvia ; Valencia, Ramon ; Rodríguez Fortea, Antonio ; Swart, Marcel ; Solà i Puig, Miquel ; Poblet, Josep M.
out url icon Recercat Indenyl effect due to metal slippage? Computational exploration of rhodium-catalyzed acetylene [2+2+2] cyclotrimerization Orian, Laura ; Swart, Marcel ; Bickelhaupt, F. Matthias
doc icon DUGiDocs Indenyl effect due to metal slippage? Computational exploration of rhodium-catalyzed acetylene [2+2+2] cyclotrimerization Orian, Laura ; Swart, Marcel ; Bickelhaupt, F. Matthias
out url icon Recercat The influence of substituents and the environment on the NMR shielding constants of supramolecular complexes based on A-T and A-U base pairs Castro Aguilera, Abril Carolina ; Swart, Marcel ; Guerra, CĂ©lia Fonseca
out url icon Recercat The influence of substituents and the environment on the NMR shielding constants of supramolecular complexes based on A-T and A-U base pairs Castro Aguilera, Abril Carolina ; Swart, Marcel ; Guerra, CĂ©lia Fonseca
doc icon DUGiDocs The influence of substituents and the environment on the NMR shielding constants of supramolecular complexes based on A-T and A-U base pairs Castro Aguilera, Abril Carolina ; Swart, Marcel ; Guerra, CĂ©lia Fonseca
out url icon Recercat Intramolecular halogen-halogen bonds? Johansson, Mikael P. ; Swart, Marcel
out url icon Recercat Intramolecular halogen-halogen bonds? Johansson, Mikael P. ; Swart, Marcel
doc icon DUGiDocs 2013 Intramolecular halogen-halogen bonds? Johansson, Mikael P. ; Swart, Marcel
doc icon DUGiDocs 2019 May 9 Laudatio de l’acte d’atorgament del títol de Doctor Honoris causa de la Universitat de Girona a Evert Jan Baerends Solà i Puig, Miquel ; Swart, Marcel
out url icon Recercat Maximum aromaticity as a guiding principle for the most suitable hosting cages in endohedral metallofullerenes Garcia BorrĂ s, Marc ; Osuna Oliveras, SĂ­lvia ; Swart, Marcel ; Luis Luis, Josep Maria ; SolĂ  i Puig, Miquel
doc icon DUGiDocs Maximum aromaticity as a guiding principle for the most suitable hosting cages in endohedral metallofullerenes Garcia BorrĂ s, Marc ; Osuna Oliveras, SĂ­lvia ; Swart, Marcel ; Luis Luis, Josep Maria ; SolĂ  i Puig, Miquel
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