Zobrazeno 1 - 10
of 20 938
pro vyhledávání: '"HOMO/LUMO"'
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-17 (2024)
Abstract Due to its appealing qualities, such as its miniature size and the ability to modify physical properties through chemical synthesis and molecular design, polymer material offers considerable advantages over traditional inorganic material-bas
Externí odkaz:
https://doaj.org/article/77c8961119174b9da47ee5aeec3c8c9c
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-15 (2024)
Abstract This study systematically investigated four types of graphene quantum dots (GQDs) AHEX, ZTRI, ZHEX, and ATRI, and their interactions with glycine to form GQD-glycine complexes. Utilizing density functional theory (DFT) and the PM6 semiempiri
Externí odkaz:
https://doaj.org/article/da3f8d938c19407a9684baabf5a4def3
Publikováno v:
Polish Journal of Chemical Technology, Vol 26, Iss 3, Pp 1-7 (2024)
In this study, we successfully synthesized a pyrazole derivative, specifically 4-phenylpiperidin-4-ol substituted pyrazole (CHP), through the reaction of Grignard reagents in combination with pyrazole. This newly synthesized molecule was subjected to
Externí odkaz:
https://doaj.org/article/f348d097dfbb44dea70b656b3215b265
Publikováno v:
East European Journal of Physics, Iss 3, Pp 390-403 (2024)
Solar cells are currently the focus of a great deal of research. The aim is to reduce their cost price. To achieve this, we need to reduce the mass of the materials and increase the conversion efficiency of these solar cells. This has motivated resea
Externí odkaz:
https://doaj.org/article/1e0ace5a31ac4ee68a80aa0a02bea2bd
Publikováno v:
Quantum Reports, Vol 6, Iss 3, Pp 349-358 (2024)
We report the results of an ab initio study of the linear and ring structures of cadmium telluride clusters [CdTe]n (CdnTen) n ≤ 10 within the generalized gradient approximation (GGA) and Purdue–Burke–Ernzerhof (PBE) parameterization with Hubba
Externí odkaz:
https://doaj.org/article/b8c7b33e327e41299c0af0a86330ce03
Autor:
Md Anisur Rahman, Jiban Podder
Publikováno v:
Heliyon, Vol 10, Iss 21, Pp e39842- (2024)
Good optical quality of L-asparagine monohydrate (C4H8N2O3.H2O) organic single crystal has been grown by adopting natural slow evaporation process at room temperature from aqueous solutions. The lattice parameters obtained by powder X-ray diffraction
Externí odkaz:
https://doaj.org/article/5da8ff31ed944a7ab1397dda1acc1ff0
Publikováno v:
Ibn Al-Haitham Journal for Pure and Applied Sciences, Vol 37, Iss 4 (2024)
The frightening growth of bacterial infections and their resistance to most first-line antibiotic drugs have made antibacterial therapy challenging. High accuracy, reduced time and effort, high cost, and a theoretical chemical study to find alternati
Externí odkaz:
https://doaj.org/article/2bbca337094642398e444be0b03c95d2
Autor:
S. Sathiyamoorthi, Meganathan Chandrasekaran, K. Thiruppathi, P. Padmanathan, S. Subashchandrabose, S. Gomathi
Publikováno v:
Heliyon, Vol 10, Iss 19, Pp e38300- (2024)
The initiation of colorectal cancer is controlled by various factors, including random occurrences and genetic alterations affecting oncogenes and tumor suppressor genes.Curcumin, a significant compound extracted from turmeric, has attracted interest
Externí odkaz:
https://doaj.org/article/a3e599e1340a44a18b25afa0e88344b4
Autor:
Qian Liu, Glen P. Miller
Publikováno v:
Beilstein Journal of Organic Chemistry, Vol 20, Iss 1, Pp 1099-1110 (2024)
DFT calculations demonstrate that an isoacenofuran of any size possesses a smaller HOMO–LUMO gap than the corresponding acene bearing an isoelectronic π-system (i.e., the same total number of rings). Isoacenofurans show limited stability due in pa
Externí odkaz:
https://doaj.org/article/ed01460f873e436ead679d661789a90d
Publikováno v:
Chemical Physics Impact, Vol 9, Iss , Pp 100659- (2024)
Diabetes is a prevalent disease in South India, posing a severe threat to public health. To tackle this issue, researchers are focusing on developing multi-targeted ligands, and one promising candidate is (E)-N,N‑diethyl-2-(5(3‑hydroxy-4-methoxyb
Externí odkaz:
https://doaj.org/article/7470e33ac49d4ae2b60242962e5b7285