DFT studium komplexov prechodnych kovov, polyaromatickych struktur a organometalickych zlucenin

Zodpovedný riešiteľ: Puskarova Ingrid
Identifikátor: 3COMP

Anotácia
Projekt je zamerany na DFT studium optimalnych geometrii, elektronovej struktury a suvisiacich vlastnosti komplexov prechodnych kovov, polyaromatickych struktur a organometalickych zlucenin s potencialnym vyuzitim v optoelektronike, katalyze a medicine.

Referencia
(1)Puškárová, Ingrid -- Cibulková, Zuzana -- Breza, Martin
On NMR prediction of the antioxidant effectiveness of heterocyclic nitrogen compounds and substituted amines in styrene-butadiene rubber. Polymer Degradation and Stability, 144. s. 1--6.
(2) Puškárová, Ingrid -- Breza, Martin
DFT studies of the effectiveness of p-substituted diphenyl amine antioxidants in styrene-butadiene rubber through their Cu(II) coordination ability. Chemical Physics Letters, 680. s. 78--82.
(3) Lukeš, Vladimír -- Michalík, Martin -- Poliak, Peter -- Cagardová, Denisa -- Végh, Daniel -- Bortňák, Dušan -- Fronc, Marek -- Kožíšek, Jozef
Theoretical and experimental study of model oligothiophenes containing 1-methylene-2-(perfluorophenyl)hydrazine terminal unit. Synthetic Metals, 219. s. 83--92.
(4) Overgaard, Jacob -- Turelb,Iztok -- Hibbsc,David E.
Experimental electron density study of a complex between copper(ii) and the antibacterial quinolone family member ciprofloxacin. Dalton Trans, 21. s. 2171-2178.



Pozn. V publikáciach používajte ako vzor poďakovania nasledujúci text:

We are grateful to the HPC center at the Slovak University of Technology in Bratislava, which is a part of the Slovak Infrastructure of High Performance Computing (SIVVP project, ITMS code 26230120002, funded by the European region development funds, ERDF), for the computational time and resources made available.