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Media & Viestintä, 2023 Timo Harakka. 2022. Datakapitalismi kriisien maailmassa. Helsinki: Siltala. 168 s.
Kaarina Nikunen
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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
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Journal of Chemical Theory and Computation, 2023 The ability to tune excited-state energies is crucial to many areas of molecular design. In many cases, this is done based on the energies of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO).
P. Kimber, F. Plasser
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Polymer Bulletin, 2022 The density functional theory calculation has been carried out for the analysis of 5-chlorouracil using DFT/Gaussian 09 with GAR2PED. Recorded experimental spectra for Raman and IR of 5-chlorouracil have been analyzed all fundamental vibrational modes ...
J. S. Singh, M. Khan, S. Uddin
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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
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Journal of physical chemistry and functional materials, 2023 In this paper, quantum computational chemistry methods were employed to calculate the molecular properties of acyrilic acid. The molecule was optimized at STO-3G basis set using Density Functional Theory (DFT/B3LYP).
Hanifi Kebiroglu, Fermin Ak
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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
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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
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