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Results: 115

Milica Milenković, Andrej Pevec, Iztok Turel, Miroslava Vujčić, Marina Milenković, Katarina Jovanović, Nevenka Gligorijević, Siniša Radulović, Marcel Swart, Maja Gruden-Pavlović, Kawther Adaila, Božidar
Synthesis, characterization, DFT calculation and biological activity of square-planar Ni(II) complexes with tridentate PNO ligands and monodentate pseudohalides. Part II
European Journal of Medicinal Chemistry, 2014, 87, 284-297
DOI: 10.1016/j.ejmech.2014.06.079

Alexandra T. P. Carvalho, Marcel Swart
Electronic Structure Investigation and Parametrization of Biologically Relevant Iron–Sulfur Clusters
J. Chem. Inf. Model., 2014, 54, 613-620
DOI: 10.1021/ci400718m
Keywords: Molecular Dynamics simulations

Natalie Gorczak, Marcel Swart, Ferdinand C. Grozema
Energetics of charges in organic semiconductors and at organic donor–acceptor interfaces
J. Mater. Chem. C, 2014, 2, 3467-3475
DOI: 10.1039/c3tc32475c

Yevhen Horbatenko, Juan Pedro Pérez, Pedro Hernández, Marcel Swart, Miquel Solà
Reaction Mechanisms for the Formation of Mono- And Dipropylene Glycol from the Propylene Oxide Hydrolysis over ZSM-5 Zeolite
J. Phys. Chem. C, 2014, 118, 21952-21962
DOI: 10.1021/jp504432a

Kawther Adaila, Milica Milenković, Alessia Bacchi, Giulia Cantoni, Marcel Swart, Maja Gruden-Pavlović, Marina Milenković, Božidar Čobeljić, Tamara Todorović, Katarina Anđelković
Synthesis, characterization, DFT calculations, and antimicrobial activity of Pd(II) and Co(III) complexes with the condensation derivative of 2-(diphenylphosphino)benzaldehyde and Girard’s T reagent
Journal of Coordination Chemistry, 2014, 67, 3633-3648
DOI: 10.1080/00958972.2014.972389

Jordi Poater, Marcel Swart, F. Matthias Bickelhaupt, Célia Fonseca Guerra
B-DNA Structure and Stability: The Role of Hydrogen Bonding, π-π Stacking Interactions, Twist-Angle, and Solvation
Org. Biomol. Chem., 2014, 12, 4691-4700
DOI: 10.1039/c4ob00427b

Maja Gruden-Pavlović, Stepan Stepanovic, Marko Peric, Mireia Güell, Marcel Swart
Density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals
Phys. Chem. Chem. Phys., 2014, 16, 14514-14522
DOI: 10.1039/c3cp55488k
Keywords: Spin states

Marc Garcia-Borràs, Sílvia Osuna, Marcel Swart, Josep M. Luis, Miquel Solà
Maximum Aromaticity as a Guiding Principle for the Most Suitable Hosting Cages in Endohedral Metallofullerenes
Angew. Chem. Int. Ed., 2013, 52, 9275-9278
DOI: 10.1002/anie.201303636

Cristina García-Simón, Marc Garcia-Borràs, Laura Gómez, Isaac Garcia-Bosch, Sílvia Osuna, Marcel Swart, Josep M. Luis, Concepció Rovira, Manuel Almeida, Inhar Imaz, Daniel Maspoch, Miquel Costas, Xavi Ribas
Self-Assembled Tetragonal Prismatic Molecular Cage Highly Selective for Anionic Guests
Chem-Eur J., 2013, 19, 1445-1456
DOI: 10.1002/chem.201203376

Marc Garcia-Borràs, Sílvia Osuna, Josep M. Luis, Marcel Swart, Miquel Solà
A Complete Guide on the Influence of Metal Clusters in the Diels-Alder Regioselectivity ofI -C₈₀ Endohedral Metallofullerenes
Chem-Eur J., 2013, 19, 14931-14940
DOI: 10.1002/chem.201302202