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TDDFT Investigation of the hybrid organic inorganic perovskite: CH 3 NH 3 PbC 3
(
Institute of Electrical and Electronics Engineers Inc.
, 2019 , Conference Paper)
Hybrid organic-inorganic metal perovskites (chemical formula: ABX3, A-organic cation, B-metal ion, X-halide) are the latest advancement for increasing efficiency in thin-film solar cells or Dye Solar Cells (DSC). They have ...
The electronic origin of the ground state spectral features and excited state deactivation in cycloalkanones: the role of intermolecular H-bonding in neat and binary mixtures of solvents
(
NLM (Medline)
, 2019 , Article)
In this study, a D-A cycloalkanone (K1) has been investigated by steady state absorption and fluorescence in neat solvents and in three binary mixtures of nonpolar aprotic/polar protic, polar aprotic/polar protic, and polar ...
Synthesis, physico-chemical, hirschfield surface and DFT/B3LYP calculation of two new hexahydropyrimidine heterocyclic compounds
(
Iranian Institute of Research and Development in Chemical Industries
, 2019 , Article)
Two new hexahydropyrimidine compounds were prepared in high yield by condensation of an equimolar amount of 1,3-diamine with 2-dipyridylketone at room temperature in dichloromethane. The desired hexahydropyrimidine structures ...
Design, structural, C–H….H–C supramolecular interactions and computational investigations of Cd(N∩N″)X2 complexes based on an asymmetrical 1,2-diamine ligand: physicochemical and thermal analysis
(
Taylor and Francis Ltd.
, 2019 , Article)
Complexes [N∩N″CdX2] (X = Cl (1), I (2) and N∩N″ is N1,N1,N2-triethylethane-1,2-diamine) are reported. The desired complexes were prepared under identical synthetic conditions and characterized by ESI-MS, UV-vis, CHN-elemental ...
Computational exploration of the effect of molecular medium on the tautomerization of azo prodrug of 5-aminosalicylic acid
(
Elsevier Inc.
, 2019 , Article)
The characterization of potential tautomerization of pharmaceutical materials has significant importance. Sulfasalazine (SSZ) is a prodrug that bears 5-aminosalicylic acid and pyridylamino-sulfonyl-phenyl moieties bridged ...
Effect of pH on acidic and basic chelating agents used in the removal of iron sulfide scales: A computational study
(
Elsevier B.V.
, 2019 , Article)
Iron sulfide scale is a major challenge in the upstream section of the oil and gas industry. It is responsible for precipitate formation in tubulars, and it damages equipment. This leads to a loss in production. Mechanical ...
On the encapsulation of Olsalazine by ?-cyclodextrin: A DFT-based computational and spectroscopic investigations
(
Elsevier B.V.
, 2019 , Article)
In this work, the supramolecular host-guest interaction of the prodrug Olsalazine (OLZ) and β-Cyclodextrin (β-CD) was examined experimentally and computationally. Experimentally, employing the UV–Vis spectroscopic method ...
Bimetallic palladium-supported halloysite nanotubes for low temperature CO oxidation: Experimental and DFT insights
(
Elsevier B.V.
, 2019 , Article)
The design and fabrication of novel metal-supported catalysts for energy conversion and heterogeneous catalysis is a pivotal theme. Herein, we present the synthesis of bimetallic palladium nanoalloys supported on halloysite ...