Marcel Swart

Marcel Swart
Chair, Website manager

Prof. M. Swart
ICREA Research Professor @ Universitat de Girona
Institut de Química Computacional i Catàlisi & Dept. de Química
Campus Montilivi (Fac. Ciències)
17071 Girona
website, mail


Metals: Fe, Mn, Co, Ni, Cu, Zn
Techniques: DFT, MM
Resources: CPUs, Supercomp.

Recent publications

M. Gruden-Pavlović, S. Stepanović, M. Perić, M. Güell, M. Swart
"A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals"
Phys. Chem. Chem. Phys. 2014, 16, 14514-14522 [abstract]
DOI: 10.1039/c3cp55488k

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 [abstract]
DOI: 10.1021/ci400718m

Stepan Stepanović, Ljubica Andjelković, Matija Zlatar, Katarina Andjelković, 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 [abstract]
DOI: 10.1021/ic401752n

Marcel Swart
"A new family of hybrid density functionals"
Chemical Physics Letters 2013, 580, 166-171 [abstract]
DOI: 10.1016/j.cplett.2013.06.045

Marcel Swart
"A change in the oxidation state of iron: scandium is not innocent"
Chem. Commun. 2013, 49, 6650-6652 [abstract]
DOI: 10.1039/c3cc42200c

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