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Приказ резултата 11-20 од 68
Rational Design of Single-Ion Magnets – Computational Chemistry Approach
(Serbian Ceramic Society, 2023)
In this talk, the computational study of magnetic anisotropy in a series of transition metal complexes will be presented when changing the metal ion or the ligands in a controlled way. We will discuss the influences of ...
Supporting Information for: "Nickel(II) and nickel(III) Thiosemicarbazone and Hydrazone Complexes: An Unexpected Journey"
(Elsevier, 2023)
In this paper, we report the synthesis, characterization, and X-ray structure analysis of one octahedral Ni(II) complex, [Ni(HL1 )2](BF4)2*H2O, formed by coordination of two ligands with NNS donor atom sets (HL1 ligand, ...
Supplementary material to: "Binuclear azide-bridged hydrazone Cu(II) complex: Synthesis, characterization and evaluation of biological activity"
(Serbian Chemical Society, 2023)
The condensation product of 7-acetyl-6-azaindole and Girard's T reagent ((E)-2-(2-(1-(1H-pyrrolo[2,3-c]pyridin-7-yl)ethylidene)hydrazineyl)-N,N,N-trimethyl-2-oxoethan-1-aminium, HL ligand) was used as a ligand in the ...
Supporting Information for: "Correlating Structure and KA2 Catalytic Activity of Zn(II) Hydrazone Complexes"
(Wiley, 2023)
Two new Zn(II) complexes bearing tridentate hydrazone-based ligands with NNO or NNS donor atoms were synthesised and characterised by elemental analysis, infrared (IR) and nuclear magnetic resonance (NMR) spectroscopies, ...
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 ...
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 ...
TMMagCat - D3.1 Report on the TMMagCat website / TMMagCat - D3.1 Извештај o TMMagCat веб страници
(TMMagCat projectUniversity of Belgrade - Institute of Chemistry, Technology and Metallurgy, 2022)
Deliverable D3.1, entitled Report on the TMMagCat website, aims to describe the design and contents of the TMMagCat website and present the designed logo for the Project.
Predavanje: "Praktični aspekti otvorene nauke – razmišljanja jednog hemičara" / Lecture: "Practical aspects of open science - thoughts of a chemist"
(Zajednica otvorene nauke Srbije / Open Science Community SerbiaTMMagCat project, 2023)
Otvorena nauka je sagledana sa ličnog stanovišta istraživača, administratora institucionalnog repozitorijuma i rukovodioca naučnog projekta. U okviru prezentacije je predstavljen institucionalni repozitorijum IHTM-a. Na ...
Rezime predavanja: "Praktični aspekti otvorene nauke – razmišljanja jednog hemičara" / Abstract of the lecture: "Practical aspects of open science - thoughts of a chemist"
(Zajednica otvorene nauke Srbije / Open Science Community SerbiaTMMagCat project, 2023)
Otvorena nauka je sagledana sa ličnog stanovišta istraživača, administratora institucionalnog repozitorijuma i rukovodioca naučnog projekta. U okviru prezentacije je predstavljen institucionalni repozitorijum IHTM-a. Na ...
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 ...