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Magnetic anisotropy in pentagonal bipyramidal complexes of first-row transition metal ions / Magnetna anizotropija u pentagonalno bipiramidalnim kompleksima prve serije prelaznih metala
(Belgrade : Serbian Chemical Society, 2022)
We present a validation study that aims to accurately describe magnetic anisotropy using the density functional theory (DFT) approach. We have examined 26 seven-coordinate high-spin first-row transition metal complexes ...
Magnetic anisotropy in pentagonal bipyramidal complexes of first-row transition metal ions
(TMMagCat project, 2022)
Poster presented at: 58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, June 9-10, 2022.
Exploring anatomy of experiment with DFT: Quantitative structure-activity relationship of Substituted arylazo pyridine dyes in Photocatalytic reaction
(University of Pardubice, 2019)
A series of arylazo pyridone dyes was synthesized by changing the type of the substituent
group in the diazo moiety, ranging from strong electron-donating to strong electronwithdrawing
groups. The structural and electronic ...
What is the nature of binding of BF4¯, NO3¯ and ClO4¯ to Cu(II) complexes with Girard's T hydrazine? When can binuclear complexes be formed? / Kakva je priroda vezivanja BF4-, NO3- i ClO4- za komplekse Cu(II) sa Žirarovim T hidrazidom? Kada mogu nastati binuklearni kompleksi?
(Serbian Chemical Society, Belgrade / Srpsko hemijsko društvo, Beograd, 2019)
Four complexes, [CuLCl]BF4, [CuLCl]NO3, [Cu2L2Cl2](BF4)2 and [CuLCl]ClO4 having the same [CuLCl]+ moiety, (L=(E)-N,N,N-trimethyl-2-oxo-2-(2-(1-(pyridin-2-yl)ethylidene) hydrazi-nyl)ethan-1-amin), were characterized by ...
Theoretical study of substituent effects on structural properties of arylazo pyridone dyes
(Society of Physical Chemists of SerbiaDruštvo fizikohemičara Srbije, 2014)
Quantum chemical calculations performed by the density functional theory (DFT) were used to determine the structural parameters of arylazo pyridone dyes. The influence of electronic effects of substituent in diazo moiety ...
Coordination preferences of Shiff base ligands with transition metals: DFT study
(Society of Biological Inorganic Chemistry, 2022)
To rationalize coordination preferences of the ligands to form mono- or binuclear complexes and coordinate differently, together with the electronic structure of transition metal ions, we performed Density Functional Theory ...
Modeling metal-ligand bonds – from ground to excited states
(Frankfurt, Germany : MBN Research Center gGmbH, 2022)
In this talk, our efforts in understanding and controlling metal-ligand bonding will be presented, mainly
based on the density functional calculations. The influence of the excited states on the electronic ground state ...
The role of DFT in characterization of coordination compounds: opportunities and challenges
(Viena, Austria : Institute of Applied Synthetic Chemistry, TU WienChemIT e.U., 2023)
In the last two decades, considerable theoretical efforts have been made to develop suitable methods for predicting and rationalizing the complicated electronic structure of TM compounds. However, the matter remains open ...
Density functional theory calculation of lipophilicity - bridging the gap between experiment and theory
(Belgrade : Serbian Chemical Society, 2018)
Density functional method with continuum solvation model is used for calculation of partition coefficient logKow and determination of lipophilicity of 22 most frequently used organophosphate type pesticides.
Modeling metal-ligand bonds – from ground to excited states
(TMMagCat project, 2022)
In this talk, our efforts in understanding and controlling metal-ligand bonding will be presented, mainly based on the density functional calculations. The influence of the excited states on the electronic ground state and ...