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Calculation of the Jahn-Teller parameters with DFT / Izračunavanje Jan-Telerovih parametara primenom teorije funkcionala gustine
(Serbian Chemical Society, 2019)
In this review, we present Density Functional Theory (DFT) procedure to calculate the Jahn-Teller (JT) parameters in a non-empirical way, which does not depend on the system at hand. Moreover, the Intrinsic Distortion Path ...
Organic-geochemical characteristics of the mud from the Techirghiol Lake, Romania
(Parlar Scientific Publications, 2021)
The Techirghiol Lake, located on the Romanian coast of the Black Sea, is a hypersaline lake. In this environment, a unique ecosystem in Europe has developed with the specific capacity of producing mud by the decomposition ...
Controlling Pd-Catalyzed N-Arylation and Dimroth Rearrangement in the Synthesis of N,1-Diaryl-1H-tetrazol-5-amines
(American Chemical Society (ACS), 2021)
The Pd-catalyzed N-arylation method for the synthesis of eighteen N,1-diaryl-1H-tetrazol-5-amine derivatives is reported. By running the reactions at 35 °C, compounds were isolated as single isomers since the undesired ...
Regioselective synthesis of 1,3-thiazines by sequential 4-oxothiazolidine to 1,2-dithiole to 1,3-thiazine transformations: role of intramolecular non-bonded S/O interactions
(Elsevier, 2007)
A new synthetic approach to 2,3-dihydro-4H-1,3-thiazine derivatives based upon reductive rearrangement of 1,2-dithiole-3-ylidene thiones has been developed. In turn, the 1,2-dithiole derivatives were prepared by an efficient ...
Structural aspects of 4-aminoquinolines as reversible inhibitors of human acetylcholinesterase and butyrylcholinesterase
(Elsevier Ireland Ltd, 2019)
Eight derivatives of 4-aminoquinolines differing in the substituents attached to the C(4)-amino group and C(7)were synthesised and tested as inhibitors of human acetylcholinesterase (AChE)and butyrylcholinesterase (BChE). ...
Ideal efficiency of resonant cavity-enhanced perovskite solar cells
(Springer Science and Business Media LLC, 2020)
Perovskite solar cells (PSCs) have attracted significant attention in recent years due to the rapid increase in device efficiency (reaching over 25% in 2019), ease of fabrication, and the potential to produce low-cost ...
Ionic diffusion in iPP: DC electrical conductivity
(Elsevier, 2020)
This study provides a new insight into the relationships between absorption and adsorption processes that occur during the treatment of iPP in aqueous solutions of metal-chloride salts, as well as the impact of these ...
Complex investigation of charge storage behavior of microporous carbon synthesized by zeolite template
(Elsevier, 2016)
Microporous zeolite templated carbon (ZTC) was synthesized by impregnation method using zeolite Y (Na-form) as a template, and furfuryl alcohol as a carbon precursor. The characterization was carried out by X-ray diffractometry, ...
Modeling the hydrogen sulfide binding to heme
(Elsevier Science Inc, New York, 2018)
The binding of hydrogen sulfide to a model heme compound is investigated by coupled-cluster singles-doubles augmented by a perturbative triple excitations, CCSD(T), and density functional theory, DFT. The minimum energy ...
Characterization of potential probiotic strain, L. reuteri B2, and its microencapsulation using alginate-based biopolymers
(Elsevier, 2021)
In this study, Lactobacillus reuteri B2was isolated fromthe feces of C57BL/6 mice and assessed on probiotic activity.L. reuteri B2was identified by 16S rDNA sequencing, which the cell viability in acidic conditions at pH ...