Publications
List of Scientific Publications
Total number of publications: 37
2017
Chasing the Evasive Fe═O Stretch and the Spin State of the Iron(IV)–Oxo Complexes by Photodissociation Spectroscopy
Journal of the American Chemical Society, 2017, 139, 7, 2757-2765
DOI: 10.1021/jacs.6b12291
The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O2
Organic & Biomolecular Chemistry, 2017, 15, 37, 7860-7868
DOI: 10.1039/c7ob01814b
2016
Spinning around in Transition-Metal Chemistry
Accounts of Chemical Research, 2016, 49, 12, 2690-2697
DOI: 10.1021/acs.accounts.6b00271
2015
Spin state relaxation of iron complexes: The case for OPBE and S12g
Journal of the Serbian Chemical Society, 2015, 80, 11, 1399-1410
2014
A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals
Physical Chemistry Chemical Physics, 2014, 16, 28, 14514
DOI: 10.1039/c3cp55488k
2013
Assessing the Impact of Electronic and Steric Tuning of the Ligand in the Spin State and Catalytic Oxidation Ability of the FeII(Pytacn) Family of Complexes
Inorganic Chemistry, 2013, 52, 16, 9229-9244
DOI: 10.1021/ic4004033
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
Inorganic Chemistry, 2013, 52, 23, 13415-13423
DOI: 10.1021/ic401752n
Spin states of (bio)inorganic systems: Successes and pitfalls
International Journal of Quantum Chemistry, 2013, 113, 1, 2-7
DOI: 10.1002/qua.24255
A change in the oxidation state of iron: scandium is not innocent
Chemical Communications, 2013, 49, 59, 6650
DOI: 10.1039/c3cc42200c
Computational study of the spin-state energies and UV-Visspectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations
Phys. Chem. Chem. Phys., 2013, 15, 18, 6631-6639
DOI: 10.1039/c2cp43735j
2010
Spin-State-Corrected Gaussian-Type Orbital Basis Sets
The Journal of Physical Chemistry A, 2010, 114, 26, 7191-7197
DOI: 10.1021/jp102712z
The minimum polarizability principle for spin states
Journal of Computational Methods in Sciences and Engineering, 2010, 10, 3-6, 609-614
Spin-state splittings of iron(II) complexes with trispyrazolyl ligands
Polyhedron, 2010, 29, 1, 84-93
DOI: 10.1016/j.poly.2009.06.006
2009
A new all-round density functional based on spin states and SN2 barriers
The Journal of Chemical Physics, 2009, 131, 9
DOI: 10.1063/1.3213193
2008
Importance of the Basis Set for the Spin-State Energetics of Iron Complexes
The Journal of Physical Chemistry A, 2008, 112, 28, 6384-6391
DOI: 10.1021/jp803441m
Accurate Spin-State Energies for Iron Complexes
Journal of Chemical Theory and Computation, 2008, 4, 12, 2057-2066
DOI: 10.1021/ct800277a
2007
Metal–ligand bonding in metallocenes: Differentiation between spin state, electrostatic and covalent bonding
Inorganica Chimica Acta, 2007, 360, 1, 179-189
DOI: 10.1016/j.ica.2006.07.073