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out url icon Recercat A new all-round density functional based on spin states and SN2 barriers Swart, Marcel ; SolĂ  i Puig, Miquel ; Bickelhaupt, F. Matthias
out url icon Recercat A new all-round density functional based on spin states and SN2 barriers Swart, Marcel ; SolĂ  i Puig, Miquel ; Bickelhaupt, F. Matthias
doc icon DUGiDocs 2009 A new all-round density functional based on spin states and SN2 barriers Swart, Marcel ; SolĂ  i Puig, Miquel ; Bickelhaupt, F. Matthias
out url icon Recercat 2018 June 5 A new all-round density functional based on spin states and SN2 barriers Swart, Marcel ; SolĂ  i Puig, Miquel ; Bickelhaupt, F. Matthias
out url icon Recercat 2020 February 15 A new all-round density functional based on spin states and SN2 barriers Swart, Marcel ; SolĂ  i Puig, Miquel ; Bickelhaupt, F. Matthias
doc icon DUGiDocs 2013 A new family of hybrid density functionals Swart, Marcel
out url icon Recercat A new family of hybrid density functionals Swart, Marcel
out url icon Recercat Rapid determination of polarizability exaltation in fullerene-based nanostructures Swart, Marcel ; Van Duijnen, Piet th.
doc icon DUGiDocs 2015 January 7 Rapid determination of polarizability exaltation in fullerene-based nanostructures Swart, Marcel ; Duijnen, Petrus Theodorus van‏
doc icon DUGiDocs 2014 September 11 Reaction mechanisms for the formation of mono-and dipropylene glycol from the propylene oxide hydrolysis over ZSM-5 zeolite Horbatenko, Yevhen ; Pérez, Juan Pedro ; Hernández, Pedro ; Swart, Marcel ; Solà i Puig, Miquel
out url icon Recercat Reaction mechanisms for the formation of mono-and dipropylene glycol from the propylene oxide hydrolysis over ZSM-5 zeolite Horbatenko, Yevhen ; Pérez, Juan Pedro ; Hernández, Pedro ; Swart, Marcel ; Solà i Puig, Miquel
out url icon Recercat The reactivity of endohedral fullerenes: What can be learnt from computational studies? Osuna Oliveras, SĂ­lvia ; Swart, Marcel ; SolĂ  i Puig, Miquel
doc icon DUGiDocs 2011 The reactivity of endohedral fullerenes: What can be learnt from computational studies? Osuna Oliveras, SĂ­lvia ; Swart, Marcel ; SolĂ  i Puig, Miquel
doc icon DUGiDocs 2016 October 12 Reactivity of an FeIV-Oxo Complex with Protons and Oxidants Hill, Ethan A. ; Weitz, Andrew C. ; Onderko, Elizabeth ; Romero Rivera, Adrián ; Guo, Yisong ; Swart, Marcel ; Bominaar, , Emile L. ; Green, Michael T. ; Hendrich, Michael P. ; Lacy, David C. ; Borovik, A. S.
out url icon Recercat Reactivity of an FeIV-Oxo Complex with Protons and Oxidants Hill, Ethan A. ; Weitz, Andrew C. ; Onderko, Elizabeth ; Romero Rivera, Adrián ; Guo, Yisong ; Swart, Marcel ; Bominaar, , Emile L. ; Green, Michael T. ; Hendrich, Michael P. ; Lacy, David C. ; Borovik, A. S.
doc icon DUGiDocs 2012 Regioselectividad en fullerenos, una visiĂłn computacional Swart, Marcel ; Osuna Oliveras, SĂ­lvia ; Garcia BorrĂ s, Marc ; Luis Luis, Josep Maria ; SolĂ  i Puig, Miquel
out url icon Recercat Regioselectividad en fullerenos, una visiĂłn computacional Swart, Marcel ; Osuna Oliveras, SĂ­lvia ; Garcia BorrĂ s, Marc ; Luis Luis, Josep Maria ; SolĂ  i Puig, Miquel
media icon DUGiMedia 2010 July 5 (Revised) SSB-D: A new functional for biological applications Swart, Marcel
out url icon Recercat The role of aromaticity in determining the molecular structure and reactivity of (endohedral metallo)fullerenes Garcia BorrĂ s, Marc ; Osuna Oliveras, SĂ­lvia ; Luis Luis, Josep Maria ; Swart, Marcel ; SolĂ  i Puig, Miquel
doc icon DUGiDocs 2014 The role of aromaticity in determining the molecular structure and reactivity of (endohedral metallo)fullerenes Garcia BorrĂ s, Marc ; Osuna Oliveras, SĂ­lvia ; Luis Luis, Josep Maria ; Swart, Marcel ; SolĂ  i Puig, Miquel
out url icon Recercat The role of aromaticity in determining the molecular structure and reactivity of (endohedral metallo)fullerenes Garcia BorrĂ s, Marc ; Osuna Oliveras, SĂ­lvia ; Luis Luis, Josep Maria ; Swart, Marcel ; SolĂ  i Puig, Miquel
doc icon DUGiDocs 2013 Role of spin state and ligand charge in coordination patterns in complexes of 2,6-diacetylpyridinebis(semioxamazide) with 3d-block metal ions: A density functional theory study Stepanović, Stepan ; Andjelković, Ljubica ; Zlatar, Matija ; Andjelković, Katarina ; Gruden-Pavlović, Maja ; Swart, Marcel
out url icon Recercat Role of spin state and ligand charge in coordination patterns in complexes of 2,6-diacetylpyridinebis(semioxamazide) with 3d-block metal ions: A density functional theory study Stepanović, Stepan ; Andjelković, Ljubica ; Zlatar, Matija ; Andjelković, Katarina ; Gruden-Pavlović, Maja ; Swart, Marcel
doc icon DUGiDocs 2017 January 1 The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O2 Stepanović, Stepan ; Angelone, Davide ; Gruden-Pavlović, Maja ; Swart, Marcel
out url icon Recercat The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O2 Stepanović, Stepan ; Angelone, Davide ; Gruden-Pavlović, Maja ; Swart, Marcel
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