Results: 118
Božidar Čobeljić, Andrej Pevec, Iztok Turel, Marcel Swart, Dragana Mitić, Marina Milenković, Ivanka Marković, Maja Jovanović, Dušan Sladić, Marko Jeremić, Katarina Anđelković
Synthesis, characterization, DFT calculations and biological activity of derivatives of 3-acetylpyridine and the zinc(II) complex with the condensation product of 3-acetylpyridine and semicarbazide
Inorganica Chimica Acta, 2013, 404, 5-12
DOI: 10.1016/j.ica.2013.04.017
Marcel Swart
Spin states of (bio)inorganic systems: Successes and pitfalls
Int. J. Quantum Chem., 2013, 113, 2-7
DOI: 10.1002/qua.24255Keywords: Spin states
Erik Díaz-Cervantes, Jordi Poater, Juvencio Robles, Marcel Swart, Miquel Solà
Unraveling the origin of the relative stabilities of group 14 M 2N2 2+ (M, N = C, Si, Ge, Sn, and Pb) isomer clusters
J. Phys. Chem. A, 2013, 117, 10462-10469
DOI: 10.1021/jp406071d
Lluís Armangué, Miquel Solà, Marcel Swart
Nuclear magnetic resonance shieldings of water clusters: is it possible to reach the complete basis set limit by extrapolation?
Molecular Physics, 2013, 111, 1332-1344
DOI: 10.1080/00268976.2013.793832
Marcel Swart, F. Matthias Bickelhaupt
Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H−+CH4 ® CH4+H−
Molecules, 2013, 18, 7726-7738
DOI: 10.3390/molecules18077726
Mikael P. Johansson, Marcel Swart
Intramolecular halogenhalogen bonds?
Phys. Chem. Chem. Phys., 2013, 15, 11543-11553
DOI: 10.1039/c3cp50962a
Matija Zlatar, Maja Gruden-Pavlović, Mireia Güell, Marcel Swart
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
Phys. Chem. Chem. Phys., 2013, 15, 6631-6639
DOI: 10.1039/c2cp43735jKeywords: Spin states
Marcel Swart, Sílvia Osuna, Marc Garcia-Borràs, Josep M. Luis and Miquel Solà
Regioselectividad en fullerenos, una visión computacional; Regioselectivity in fullerenes, a computational view
RSEQ, 2013, 109, 11-19
DOI: RSEQ
Judith M. Fonville, Marcel Swart, Zuzana Vokáčová, Vladimír Sychrovský, Judit E. Šponer, Jiří Šponer, Cornelis W. Hilbers, F. Matthias Bickelhaupt, Sybren S. Wijmenga
Chemical Shifts in Nucleic Acids Studied by Density Functional Theory Calculations and Comparison with Experiment
Chem-Eur J., 2012, 18, 12372-12387
DOI: 10.1002/chem.201103593
Marc Garcia-Borràs, Sílvia Osuna, Josep M. Luis, Marcel Swart, Miquel Solà
The exohedral diels-alder reactivity of the titanium carbide endohedral metallofullerene Ti2C2@D3h-C78: Comparison with D3h-C78 and M3N@D 3h-C78 (M=Sc and Y) Reactivity
Chem-Eur J., 2012, 18, 7141-7154
DOI: 10.1002/chem.201103701