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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 ...
Cu(II), Mn(II) and Zn(II) complexes of hydrazones with a quaternary ammonium moiety: synthesis, experimental and theoretical characterization and cytotoxic activity
(Royal Society of Chemistry (RSC), 2022)
In this paper, Cu(II), Mn(II) and Zn(II) complexes with N,N,N-trimethyl-2-oxo-2-(2-(1-(thiazol-2-yl)ethylidene)hydrazinyl)ethan-1-aminium chloride (HL1Cl) were synthesized and characterized by single-crystal X-ray diffraction, ...
On Multiple-Resonator-based Implementation of IEC/IEEE Standard P-Class Compliant PMUs
(MDPI, 2021)
This article deals with the implementation of the P-Class PMU compliant with IEC/IEEE
Standard 60255-118-1:2018 by usage of a multiple-resonator (MR)-based approach for harmonic
analysis having been proposed recently. ...
Iodide analogs of arsenoplatins - potential drug candidates for triple negative breast cancers
(MDPI, 2021)
Patients with triple negative breast cancers (TNBCs)—highly aggressive tumors that do not express estrogen, progesterone, and human epidermal growth factor 2 receptors—have limited treatment options. Fewer than 30% of women ...
Application of Screen Printed Diamond Electrode, Coupled with “Point-of-Care” Platform, for Nanomolar Quantification of Phytonutrient Pterostilbene in Dietary Supplements: An Experimental Study Supported by Theory
(Switzerland : Multidisciplinary Digital Publishing Institute (MDPI), 2023)
Herein, a screen–printed diamond electrode (SPDE) coupled with a “point-of-care” platform (30 µL-drop concepts, single-drop-detection approach) was successfully applied for the electrochemical determination of pterostilbene ...
Improving the HER Activity and Stability of Pt Nanoparticles by Titanium Oxynitride Support
(American Chemical Society (ACS), 2022)
Water electrolysis powered by renewables is regarded as the feasible route for the production of hydrogen, obtained at the cathode side through electrochemical hydrogen evolution reaction (HER). Herein, we present a rational ...
Relativistic DFT calculation and their effect on the accuracy of results
(Kragujevac, Serbia : Institute for Information Technologies, University of Kragujevac, 2023)
This study explores the significance of density functional theory (DFT) calculations with relativistic effects for two ethylenediaminetetraacetate (edta) type complexes: trans(O5)-[M(eddadp)]- (M = Rh3+, Co3+). Relativistic ...
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 ...
Preparation of cyclopropanone 2,2,2-trifluoroethoxy hemiacetals via oxyallyl cation
(ARKAT USA, Inc., 2024)
Hemiacetals of cyclopropanone can be isolated and stocked, contrary to their highly reactive parent ketone. However, they are not readily converted to cyclopropanone, which limits their use as its synthetic equivalents. ...
DFT/Solvation Continuum Electrostatic Calculations of Proton Pumping in Mammalian Cytochrome c Oxidase
(COST Action CA21101 "COSY", 2023)
With computer simulations that assess pKas of critical residues, explore electron and proton pathways, and evaluate the energetics of PT and ET processes, we can provide a more in-depth understanding of the molecular ...