Results: 120
Sílvia Osuna, Marcel Swart
Editorial (Hot Topic: Nanoreactors and Molecular Prisons)
COC, 2013, 17, 1469-1469
DOI: 10.2174/1385272811317140002Keywords: Computational chemistry, Confined space, Density Functional Theory
Stepan Stepanović, Ljubica Andjelković, Matija Zlatar, Katarina Anđelković, Maja Gruden-Pavlović, Marcel Swart
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
Inorg. Chem., 2013, 52, 13415-13423
DOI: 10.1021/ic401752nKeywords: Spin states
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