Zobrazeno 1 - 10
of 2 354
pro vyhledávání: '"DFT study"'
Autor:
Hany A. Batakoushy, Saeyda A. Abouel-Enein, Reham M. M. Morsi, Hanem M. Awad, Basma Ghazal, Howida S. Mandour
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-23 (2024)
Abstract In the present study the authors’ main goal is to avoid the corrosive attack of the chloride ions of 3.5% NaCl solution in saline medium on the mild steel (MS), by addition of small amount of a new derivative of the hydrazide called ligand
Externí odkaz:
https://doaj.org/article/8f862e6f1aee4a26997d1c6d3a8d7665
Autor:
Fatima Haitham Zuhair, Zahraa Salim Al-Garawi, Mahmoud Najim Al-jibouri, Gehad Genidy Mohamed, Abanoub Mosaad Abdallah
Publikováno v:
Indonesian Journal of Chemistry, Vol 24, Iss 4, Pp 1034-1045 (2024)
The work describes the synthesis and spectral investigation of cobalt(II), nickel(II), copper(II), and zinc(II) complexes with (E)-4-((4-nitrobenzylidene)amino)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol (L). The new ligand was synthesized
Externí odkaz:
https://doaj.org/article/81a2ecd6b77f4831aee4852d0d642519
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-18 (2024)
Abstract In the current work, organic cyclopenta-thiophene (CPT) based derivatives (FICR and FICD1–FICD5) were designed by the modulation of end-capped acceptor group of the reference molecule i.e., FICR, to explore their nonlinear optical (NLO) re
Externí odkaz:
https://doaj.org/article/7179d236c41642d5b42cf01f218cad4d
Publikováno v:
Open Chemistry, Vol 22, Iss 1, Pp 520-30 (2024)
In the current era, a potent drug is still needed on the market for the treatment of various diseases worldwide. Researchers mainly focus on those enzymes that cause these diseases. One of the major diseases is caused by an enzyme called urease, whic
Externí odkaz:
https://doaj.org/article/e7c533216fde4d61b827f8b9fb9b692b
Autor:
Wael M. Alamoudi
Publikováno v:
Journal of Saudi Chemical Society, Vol 28, Iss 4, Pp 101897- (2024)
In the dynamic area of drug development, researchers have been urged to uncover and test novel compounds with better effectiveness and fewer side effects in order to find more effective cancer treatments. In this comprehensive study, the synthesis an
Externí odkaz:
https://doaj.org/article/03f2327d78db4a718ef6bffc1f412691
Autor:
A.K.M. Naim Ishtiaq, Md Nasir Uddin, Noor Afsary, Md Koushik Alam, Shariful Islam, Md Omar Faruk Rasel, Md Ashraf Ali, Karimul Hoque
Publikováno v:
Heliyon, Vol 10, Iss 13, Pp e33651- (2024)
Integrating ceramic and metallic properties in MAX phases makes them highly desirable for diverse technological applications. In this study, through first-principles density functional theory (DFT), we investigated the physical properties of two new
Externí odkaz:
https://doaj.org/article/a64d8889fa7d431d90bd55ac0b32a93f
Publikováno v:
Arabian Journal of Chemistry, Vol 17, Iss 6, Pp 105798- (2024)
In diseases like atherosclerosis, rheumatoid arthritis, and sepsis, phospholipase A2 (PLA2) and proteinase K play a role in inflammation by releasing arachidonic acid (AA). The crucial step in the inflammatory process is believed to be the release of
Externí odkaz:
https://doaj.org/article/9a73907d31cb4865b68a5936ed4440e2
Autor:
Shailesh S. Gurav, Krishnakant T. Waghmode, Shweta N. Dandekar, Siddheshwar D. Jadhav, Onkar A. Lotlikar, Seema R. Jadhav, Suraj N. Mali, Jayashri G. Naphade
Publikováno v:
Chemical Physics Impact, Vol 8, Iss , Pp 100494- (2024)
The novel 1-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-(substitutedphenyl) methanimines have been synthesized and characterized by spectral (IR, MS, 1H, and 13C NMR) and elemental analysis. Molecular docking studies were conducted with three cancer targe
Externí odkaz:
https://doaj.org/article/4517592830f14acca7e958b64aa4d29e
Autor:
Sümeyya Serin
Publikováno v:
Orbital: The Electronic Journal of Chemistry, Vol 16, Iss 1 (2024)
This work was chiefly conceived to explore the substituent effects on thermodynamic, electronic and lipophilic characteristics of some quinazoline derivatives (Q1-Q4) from theoretical aspects. The variations caused by methyl, ethyl, chlorine and brom
Externí odkaz:
https://doaj.org/article/cfe1fac5062d4089b3877f689b6c2da9
Autor:
Sarvinoz I. Tirkasheva, Odiljon E. Ziyadullaev, Alisher G. Eshimbetov, Bakhtiyar T. Ibragimov, Jamshid M. Ashurov
Publikováno v:
Acta Crystallographica Section E: Crystallographic Communications, Vol 79, Iss 7, Pp 605-609 (2023)
The title compound, C16H22O2, was synthesized in order to obtain its guest-free form because `wheel-and-axle'-shaped molecules tend to crystallize from solutions as solvates or host–guest molecules. It crystallizes in the monoclinic space group P2/
Externí odkaz:
https://doaj.org/article/fa61bec4eb344ccfbce629058c000909