Results 1 to 10 of about 46,481 (301)
Facile fabrication of polymer network using click chemistry and their computational study [PDF]
Royal Society Open Science, 2021 Click reaction is a very fast, high yield with no by-product, biocompatible, tolerant to surrounded medium, and very specific cycloaddition reaction between azides and alkynes to form triazole.
Md. Kausar Ahmed +2 more
doaj +1 more source
DFT calculations on conjugated organic molecules based on thienothiophene for electronic applications [PDF]
E3S Web of Conferences, 2022 We report theoretical studies on the optoelectronic structural properties of five thienothiophene (T) conjugated π conjugates. The geometries, the prediction of the optoelectronic structural properties of the five compounds are studied by calculations of
Elaati Allah Ismail +3 more
doaj +1 more source
Cyano-Substituted Perylene Diimides with Linearly Correlated LUMO Levels
, 2016 A series of nonbay region cyano-substituted tetrachloroperylene diimides with tunable LUMO energy levels from −4.21 to −4.64 eV were developed. The excellent linear correlation between LUMO energy levels and the number of cyano groups indicated that the
Chengyi Xiao (1731832) +3 more
core +6 more sources
, 2022 In calculations based on density functional theory, the "HOMO-LUMO gap" (difference between the highest occupied and lowest unoccupied molecular orbital energies) is often used as a low-cost, ad hoc approximation for the lowest excitation energy. Here we
Stephen, Dale +3 more
core +2 more sources
Preparation, Full Characterization and Theoretical Studies for New Herniarin derivatives [PDF]
Engineering and Technology Journal, 2017 Novel Herniarin compounds were prepared and identified by UV–VIS, FTIR, NMR spectra. Theoretical Studies and molecular structure with optimized geometry were done by utilizing Density functional theory for the prepared ...
K.F. AL-Azawi
doaj +1 more source
Quantum chemical study of heterocyclic organic compounds on the corrosion inhibition
Chimica Techno Acta, 2022 Corrosion damages all materials, necessitating replacement and inspection related expenses. Thus, the demand has increased for new corrosion inhibitor materials.
Dyari Mustafa Mamand +3 more
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Structure reactivity analysis for Phenylalanine and Tyrosine
Cumhuriyet Science Journal, 2021 Phenylalanine (Phe) is one of the amino acids that cannot be produced in the body and must be ingested through diet. Tyrosine (Tyr) is also a non-essential amino acid and can be produced by Phe hydroxylation in the liver when the dietary intake of Tyr is
Pelin Koparır +3 more
doaj +1 more source
3-D Multi-Component Reverse Time Migration Method for Tunnel Seismic Data
Sensors, 2021 Migration imaging is a key step in tunnel seismic data processing. Due to the limitation of tunnel space, tunnel seismic data are small-quantity, multi-component, and have a small offset.
Peng Guan +6 more
doaj +1 more source