Zobrazeno 1 - 10
of 4 156
pro vyhledávání: '"b3lyp"'
Autor:
Nikolaos Nenadis, Maria Z. Tsimidou
Publikováno v:
Exploration of Foods and Foodomics, Vol 2, Iss 4, Pp 326-338 (2024)
Aim: A protocol relying on quantum chemical calculations to assist prioritization of phenolic compounds as antioxidants in terms of hydrogen atom donation efficiency is presented. The use of reference compounds, an important metrological issue for a
Externí odkaz:
https://doaj.org/article/376c4df83dfe46c0bb9361bbf91e0d5e
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-14 (2024)
Abstract This study examined the functionalization of graphene with easily ionizable elements, such as lithium, and subsequently its interaction with the biopolymer sodium alginate (SA), to highlight its potential for biomedical applications. Utilizi
Externí odkaz:
https://doaj.org/article/4e35a983284d4c639700884a7f0e388f
Publikováno v:
Nano Trends, Vol 7, Iss , Pp 100049- (2024)
The electronic features of chemically functionalized graphene quantum dots (GQDs) are investigated using density functional theory (DFT). The fabrication of nanoscale devices needs to enhance- the electronic performance of customized GQDs, which is c
Externí odkaz:
https://doaj.org/article/ec2e71ffc5734857b6b650e753be1e1b
Autor:
Pankratov Alexei N.
Publikováno v:
Journal of the Serbian Chemical Society, Vol 89, Iss 3, Pp 349-365 (2024)
At the B3LYP/6-311++G(3df,3pd) level of theory, the spatial and electronic structure of the cyanide, cyanate and thiocyanate ambident anions has been studied. By means of the natural bond orbital (NBO) analysis and the R. F. W. Bader’s quantum theo
Externí odkaz:
https://doaj.org/article/a04ea1e75e4e40059e1f2bae6615503c
Autor:
D.P. Lydia Renj, R. Racil Jeya Geetha, J. Jeni James, M. Amalanathan, M. Sony Michael Mary, Zoran Ratković, Jovana Muškinja
Publikováno v:
Chemical Physics Impact, Vol 8, Iss , Pp 100420- (2024)
To identify promising compounds and to develop a potent non-linear optical material, the molecule 1-acetyl-2-(4-ethoxy-3-methoxyphenyl) cyclopropane (AEMC) was selected. FTIR and FT-Raman spectroscopy techniques were employed to predict the functiona
Externí odkaz:
https://doaj.org/article/6e0e4aa6424b4b46a4f4517353d47423
Autor:
Abdelmajeed Adam Lagum, Wathiq Kh. Mohammed, Eyhab Ali, Sahar balkit hussein, Usama S. Altimari, Ashwaq Talib Kareem, Ali Alsalamy, Ameer S. Alkhayyat, Hashem Al-Shaaban
Publikováno v:
Chemical Physics Impact, Vol 7, Iss , Pp 100343- (2023)
The density functionals M06–2X and B3LYP were exploited for investigating the impact of modifying the surface of a boron nitride nano-tube (BNNT) with the furan molecule in terms of energy, electronics, and geometry. According to the density fun
Externí odkaz:
https://doaj.org/article/f1efb7cf397a4a82b90dfec251cd00bc
Autor:
Shalaw K. Salih, Rebaz M. Mustafa, Dyari M. Mamad, Kosrat N. Kaka, Rebaz A. Omer, Wali M. Hamad
Publikováno v:
Zanco Journal of Pure and Applied Sciences, Vol 35, Iss 5 (2023)
This study describes the synthesis of 2,5-Bis(3,4-dialkoxy phenyl) Thiazolo[5,4-d} thiazoles (DAITn) (I) and its subsequent structural analysis. These compounds were prepared via reaction of dithio-oxarnidc with the freshly prepared 3,4-dialkoxy benz
Externí odkaz:
https://doaj.org/article/e9e3494da1b04c039d49798b641a6668
Publikováno v:
AIMS Biophysics, Vol 10, Iss 1, Pp 121-131 (2023)
The metal ion is ubiquitous in the human body and is essential to biochemical reactions. The study of the metal ion complexes and their charge transfer nature will be fruitful for drug design and may be beneficial for the extension of the field. In t
Externí odkaz:
https://doaj.org/article/43df4d0234bd4013ba429aa958e82d95
Autor:
Martin Breza
Publikováno v:
Molecules, Vol 29, Iss 6, p 1344 (2024)
The dimethylaminophenyl-substituted silver phthalocyanine [dmaphPcAg] can be used as a UV-vis photoinitiator for in situ preparation of a silver/polymer nanocomposite. To verify early steps of the supposed mechanism of radical polymerization, we perf
Externí odkaz:
https://doaj.org/article/85fe6c6fa213413f9b43f17e9108a5a5
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