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Приказ резултата 11-20 од 42
Density functional theory study of the Jahn-Teller effect in cobaltocene
(Int Union Pure Applied Chemistry, Res Triangle Pk, 2009)
A detailed discussion of the potential energy surface of bis(cyclopentadienyl)cobalt(II), cobaltocene, is given. Vibronic coupling coefficients are calculated using density functional theory (DFT). Results are in good ...
Effects of Ag+ ion doping on UV radiation absorption and luminescence profiles of fluorapatite nanomaterials obtained by neutralization method
(Polish Academy of Sciences, 2019)
In the present study we have analyzed effects of Ag+ ions doping on energetic profiles of nanophosphors materials based on fluorapatite crystal system. The UV radiation absorption and luminescence properties of monophase ...
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 ...
Synthesis, NMR, DFT and antimicrobial studies of Zn(II) complexes with N-benzyloxycarbonyl-S-alanine / Sinteza, NMR i DFT proračunavanja i ispitivanje antimikrobne aktivnosti Zn(II) kompleksa sa N-benziloksikarbonil-S-alaninom
(Serbian Chemical Society, 2008)
In this study, the first complexes of Zn(II) with the N-benzyloxycar- bonyl-S-alaninato ligand (N-Boc-S-ala) were synthesized. The new complexes were characterized by elemental analysis, conductometric measurements, IR, ...
Synthesis, structures and electronic properties of Co(III) complexes with 2-quinolinecarboxaldehyde thio- and selenosemicarbazone: A combined experimental and theoretical study
(Serbian Chemical Soc, Belgrade, 2017)
Cobalt(III) complexes derived from thio-and selenosemicarbazone ligands have been studied to elucidate the nature and consequences of S to Se substitution on their possible biological activity. Solid state structures of ...
Understanding the fate of electronically excited states by quantum chemical calculations
(Prague, Czech Republic : J. Heyrovský Institute of Physical Chemistry CAS, 2023)
The electronically excited states of transition metal complexes are classified into inter-configurational and intra-configurational metal-centered, ligand-centered, and charge transfer
states. Different (de)localization ...
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 ...
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 ...