Quantum-chemical studies of homoleptic iridium(III) complexes in OLEDs: fac versus mer isomers
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-019-4035-2
Abstract: A series of facial fac-[Ir(5-R-bzq)3] and meridional mer-[Ir(5-R-bzq)3] Ir(III) complexes bearing benzo[h]quinoline-based ligands have been studied with the help of density functional theory (DFT) methods. A detailed electronic structure comparison of the two isomers has… read more here.
Keywords: quantum chemical; mer; chemical studies; iii complexes ... See more keywords
Quantum chemical studies of mercaptan gas detection with calcium oxide nanocluster
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-021-04959-y
Abstract: The electronic sensitivity and adsorption behavior for mercaptan natural gas of a Ca12O12 nanocluster were studied via ab initio computations. To be more specific, to fully grasp the influence of mercaptan molecules on the chemical… read more here.
Keywords: quantum chemical; ca12o12 nanocluster; chemical studies; gas ... See more keywords
Structural Physico Chemical Studies and Biological Analyses of a Cadmium Cluster Complex
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Cluster Science"
DOI: 10.1007/s10876-018-1427-x
Abstract: The decachlorocadmate (II) cluster templated with homopiperazinium cation (C5H14N2)2[Cd3Cl10]·4H2O has been grown using the slow evaporation method and characterized by X-ray diffraction, FTIR, Raman, 1H and 13C-NMR spectroscopies. Thermal investigations have also been made for… read more here.
Keywords: studies biological; chemical studies; structural physico; compound ... See more keywords
Quantum chemical studies of azoles
Sign Up to like & getrecommendations! Published in 2017 at "Russian Chemical Bulletin"
DOI: 10.1007/s11172-017-1835-3
Abstract: The results of theoretical search for model transition states of the electrophilic substitution reaction in 2H-tetrazole (1) without the preliminary formation of N-protonated azolium salts are presented for two routes that were previously suggested by… read more here.
Keywords: chemical studies; quantum chemical; reaction; studies azoles ... See more keywords
Physico-chemical studies on binary aqueous solutions of Anti-Viral Influenza drugs
Sign Up to like & getrecommendations! Published in 2019 at "Heliyon"
DOI: 10.1016/j.heliyon.2019.e01941
Abstract: The ultrasonic velocity, density, viscosity and absorption have been measured for solution of Influenza Anti-Viral drugs (Amantadine and Oseltamivir) are presented at room temperature 303K. By taking measurements of Anti Influenza Viral drugs at 0.2,… read more here.
Keywords: anti viral; viral drugs; chemical studies; aqueous solutions ... See more keywords
Morphological and chemical studies of artificial Andrographis paniculata polyploids.
Sign Up to like & getrecommendations! Published in 2018 at "Chinese journal of natural medicines"
DOI: 10.1016/s1875-5364(18)30033-5
Abstract: Andrographis paniculata (Burm. f.) Nees (AP) is commonly used for the treatment of many infectious diseases and has been cultivated widely in Asian countries, and has been included in United States Pharmacopoeia as a dietary… read more here.
Keywords: andrographis paniculata; studies artificial; chemical studies; morphological chemical ... See more keywords
Electrochemical and quantum chemical studies on the corrosion inhibition of 1037 carbon steel by different types of surfactants
Sign Up to like & getrecommendations! Published in 2022 at "RSC Advances"
DOI: 10.1039/d1ra07983b
Abstract: In this work, three different types of surfactants, namely, dodecyl trimethyl ammonium chloride (DTAC, C12H25N (CH3)3Cl)−, octyl phenol poly(ethylene glycol ether)x (TX-100, C34H62O11 for x = 10) and dioctyl sodium sulfosuccinate (AOT-100, C20H37O7NaS) with corrosion… read more here.
Keywords: microscopy; quantum chemical; different types; chemical studies ... See more keywords
Solvent Extraction of Zr and Hf from HCl by Aliquat 336 using a Flow-Type Extraction Apparatus Toward Online Chemical Studies of Element 104, Rutherfordium
Sign Up to like & getrecommendations! Published in 2020 at "Solvent Extraction and Ion Exchange"
DOI: 10.1080/07366299.2020.1726075
Abstract: ABSTRACT Chemical studies of transactinide elements (atomic number Z ≥ 104) are of great importance to understand the relativistic effects; however, the experimental methodology is limited owing to the single atom situation and short lifetimes… read more here.
Keywords: extraction; solvent extraction; extraction apparatus; chemical studies ... See more keywords