Publications

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Results: 20

Lorenzo D’Amore, Leonardo Belpassi, Johannes E. M. N. Klein, Marcel Swart
Spin-resolved charge displacement analysis as an intuitive tool for the evaluation of cPCET and HAT scenarios
Chem. Commun. , 2020, 56, 12146-12149
DOI: 10.1039/d0cc04995f
Keywords: Catalysis, Chemical bonding, High-valent metal complexes, Reaction mechanisms, Spin states

Filip Vlahovic, Maja Gruden, Stepan Stepanovic, Marcel Swart
Density functional approximations for consistent spin and oxidation states of oxoiron complexes
Int J Quantum Chem, 2020, 120, e26121
DOI: 10.1002/qua.26121
Keywords: Density Functional Theory, High-valent metal complexes, Spin states

Marcel Swart
Dealing with spin states in computational organometallic catalysis
Top. Organomet. Chem, 2020, 67, 191-226
DOI: 10.1007/3418_2020_49
Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Reaction mechanisms, Spin states

Stepan Stepanovic, Matija Zlatar, Marcel Swart, Maja Gruden
The Irony of Manganocene – An Interplay Between the Jahn-Teller Effect and Close Lying Electronic and Spin States
J. Chem. Inf. Model., 2019, 59, 1806-1810
DOI: 10.1021/acs.jcim.8b00870
Keywords: Chemical bonding, Computational chemistry, Supramolecular chemistry, Spin states

S. Stepanović, Davide Angelone, M. Gruden, Marcel Swart
The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O₂
Org. Biomol. Chem., 2017, 15, 7860-7868
DOI: 10.1039/c7ob01814b
Keywords: Spin states

Marcel Swart, Maja Gruden
Spinning around in Transition-Metal Chemistry
Acc. Chem. Res., 2016, 49, 2690–2697
DOI: 10.1021/acs.accounts.6b00271
Keywords: Spin states

Maja Gruden, Stepan Stepanovic, Marcel Swart
Spin state relaxation of iron complexes: The case for OPBE and S12g
JSCS, 2015, 80, 1399-1410
DOI: 10.2298/JSC150611068G
Keywords: Spin states

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

Marcel Swart
A change in the oxidation state of iron: scandium is not innocent
Chem. Commun., 2013, 49, 6650-6652
DOI: 10.1039/c3cc42200c
Keywords: Spin states, Homogeneous catalysis

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/ic401752n
Keywords: Spin states