A5067738820- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Metal complexes synthesis and properties
- Magnetism in coordination complexes
- Metal-Organic Frameworks: Synthesis and Applications
- Porphyrin and Phthalocyanine Chemistry
- Advanced Chemical Physics Studies
- Metal-Catalyzed Oxygenation Mechanisms
- Crystal structures of chemical compounds
- Protein Structure and Dynamics
- Synthesis and biological activity
- Inorganic and Organometallic Chemistry
- Chemical Synthesis and Analysis
- Computational Drug Discovery Methods
- Crystallography and molecular interactions
- Graphene research and applications
- Synthesis and Biological Evaluation
- Mass Spectrometry Techniques and Applications
- Surface Chemistry and Catalysis
- Chemical Reaction Mechanisms
- Spectroscopy and Quantum Chemical Studies
- Chemical and Physical Properties of Materials
- Lanthanide and Transition Metal Complexes
- Quantum, superfluid, helium dynamics
- Electrocatalysts for Energy Conversion
University of Belgrade
2014-2023
Institute of Chemistry, Technology and Metallurgy
2017-2022
Institute of Metallurgy
2017
Institute for Technology of Nuclear and other Mineral Raw Materials
2004-2014
Scuola Normale Superiore
2012-2013
University of Padua
2009-2012
Istituto Officina dei Materiali
2010-2012
Two new Zn(II) complexes with tridentate hydrazone-based ligands (condensation products of 2-acetylthiazole) were synthesized and characterized by infrared (IR) nuclear magnetic resonance (NMR) spectroscopy single crystal X-ray diffraction methods. The 1, 2 recently [ZnL3(NCS)2] (L3 = (E)-N,N,N-trimethyl-2-oxo-2-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)ethan-1-aminium) complex 3 tested as potential catalysts for the ketone-amine-alkyne (KA2) coupling reaction. gas-phase geometry...
The DFT/vdW-WF method, recently developed to include the Van der Waals interactions in Density Functional Theory (DFT) using Maximally Localized Wannier functions, is applied study of adsorption rare-gas atoms (Ne, Ar, Kr, and Xe) on Cu(111) Pb(111) surfaces, at three high-symmetry sites. We evaluate equilibrium binding energies distances, induced work-function changes dipole moments. find that, for Ne, Kr surface different configurations are characterized by very similar energies, while...
The novel approach in the treatment of complex multifactorial diseases, such as neurodegenerative disorders and cancer, requires a development efficient multi-targeting oriented drugs. Since oxidative stress significantly contributes to pathogenesis cancer disorders, potential drug candidates should possess good antioxidant properties. Due promising biological activities shown for structurally related (1,3-thiazol-2-yl)hydrazones, focused library 12 benzylidene-based...
The method, recently developed to include van der Waals interactions in the density functional theory by using maximally localized Wannier functions, is extended case of atoms and fragments weakly bonded (physisorbed) metal semimetal surfaces, thus opening way realistic simulations surface-physics processes, where play a key role. Successful applications Ar on graphite Ar, He, H2 Al(100) surface are presented.
Se-based complexes showed potent biological activity and lower toxicity in comparison to their sulphur analogues.
The removal of highly toxic gasses such as SO2 and H2S is important in various industrial environmental applications. Metal organic frameworks (MOFs) are promising candidates for the capture gases owing to their favorable properties high selectivity, moisture stability, thermostability, acid gas resistance, sorption capacity, low-cost regenerability. In this study, we perform first principles density functional theory (DFT) grand-canonical Monte Carlo (GCMC) simulations investigate gases,...
We present a theoretical study of argon adsorption on model aluminium substrate structured with cylindrical nanopores. employ state-of-the-art computational methods to obtain (i) accurate three-dimensional potentials for the nanostructured starting from corresponding ab initio physisorption potential planar surface, and (ii) desorption isotherms by means Grand Canonical Monte Carlo (GCMC) simulations. effect pore shapes upon in case characterized periodic arrangement identical nano-pores,...
Novel Pd( II ) complex with N‐heteroaromatic Schiff base ligand, derived from 8‐quinolinecarboxaldehyde (q8a) and ethyl hydrazinoacetate (ha OE t), was synthesized characterized by analytical spectroscopy methods. The structure of novel complex, as well structures its quinoline pyridine analogues, optimized density functional theory calculations, theoretical data show good agreement experimental results. A cytotoxic action the complexes evaluated on cultures human promyelocytic leukemia ( HL...
The popular biomolecular AMBER (ff99SB) force field (FF) has been extended with new parameters for the simulations of peptides containing α,α dialkylated residues cyclic side chains. Together recent set nitroxide [E. Stendardo, A. Pedone, P. Cimino, M. C. Menziani, O. Crescenzi and V. Barone, Phys. Chem. Phys., 2010, 12, 11697] this extension allows treating TOAC residue (TOAC, 2,2,6,6-tetramethylpiperidine-1-oxyl-4-amino-4-carboxylic acid) widely used as a spin label in protein studies. All...
α,α-Dialkylated amino acid residues have acquired considerable importance as effective means for introducing backbone conformation constraints in synthetic peptides. The prototype of such a class residues, namely Aib (α-aminoisobutyric acid), appears to play dominant role determining the preferred conformations host proteins. We recently introduced into standard AMBER force field some new parameters, fitted against high-level quantum mechanical (QM) data, simulating peptides containing...
Abstract Copper(II) complexes with the condensation derivative of methyl hydrazinoacetate and 2‐acetylpyridine were synthesized. The X‐ray crystal structures for both revealed that they are polymerized isomers. A common feature is bidentate coordination ligand by one hydrazone pyridine nitrogen atom. In monomeric complex, copper(II) center tetracoordinate, whereas dimerization through chlorido bridges results in a pentacoordinate arrangement about metal ions dimer. electronic magnetic...
In search for future good adsorbents CO2 capture, a nitrogen-rich triazole-type Metal–Organic Framework (MOF) is proposed based on the rational design and theoretical molecular simulations. The structure of MOF, named Zinc Triazolate (ZTF), obtained by replacing amine-organic linker MAF-66 triazole, its structural parameters are deduced. We used grand-canonical Monte Carlo (GCMC) simulations generic classical force fields to correctly predict adsorption isotherms H2O. For water in ZTF,...
The effects of adsorption on the graphite(0001) surface nonplanar dis-tortions nickel(II)octaethylporphyrin were studied by molecular mechanics (MM) ap-proach. Using Consistent Force Field (CFF) program with previously developed pa-rameters for metalloporphyrins and supplemented to treat intermolecular interactions ge-ometry optimizations carried out 43 conformations 28 distinct conformers ofnickel(II)octaethylporphyrin. stable energy-minimized stereochem-ically characterized, analyzed...
Cobalt(III) complexes derived from thio- and selenosemicarbazone ligands have been studied to elucidate the nature consequences of S Se substitution on their possible biological activity. Solid state structures cobalt(III) with bis-tridentate coordinated 2-quinolinecarboxaldehyde were determined by single crystal X-ray diffraction analysis. The also characterized spectroscopic methods cyclic voltammetry. Electronic properties using DFT TD?DFT methods. Finally, evident in vitro antioxidant...
Abstract Green corrosion inhibitors, Ce(III) chloride, nitrate, and propionate, were tested in NaCl solution with the aim to evaluate their inhibitory effect on 7049 aluminum alloy propose a mechanism of inhibitive action. Corrosion properties formed inhibitor layer analyzed using electrochemical impedance spectroscopy, while pit formation resistance was potentiodynamic polarization tests. Morphology pits evaluated by scanning electron microscope/energy‐dispersive spectroscopy analysis. It...
Using a first-principle methodology, we investigate the stable structures of nonreactive and reactive clusters formed between Zn2+–triazoles ([Zn2+-Tz]) CO2 and/or H2O. In sum, characterized two modes bonding [Zn2+-Tz] with CO2/H2O: interaction is established through (i) covalent bond Zn2+ oxygen atoms or H2O (ii) hydrogen bonds N–H C–H CO2, N–H···O. We also identified intramolecular proton transfer processes induced by complexation. Indeed, water drastically changes shape energy profiles...