Zobrazeno 1 - 10
of 22 353
pro vyhledávání: '"HOMO/LUMO"'
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
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:
Results in Chemistry, Vol 10, Iss , Pp 101709- (2024)
Computational analyses are useful for predicting the interactions of compounds with other polymeric and biological materials. The optimized geometry, potential energy distribution (PED), HOMO–LUMO (highest occupied molecular orbital- lowest unoccup
Externí odkaz:
https://doaj.org/article/478234d7e594472db59984c05c630f24
Autor:
Saifunnisa Thiruvangoth
Publikováno v:
Hybrid Advances, Vol 6, Iss , Pp 100214- (2024)
Quantum chemical calculations employing Density Functional Theory (DFT) with 6–31G (d,p) basis sets have yielded valuable insights into the molecular structure, Frontier Molecular Orbitals (FMOs), Mulliken Charges, and Molecular Electrostatic Poten
Externí odkaz:
https://doaj.org/article/0a268da4f7704437a26994746f6d262c
Publikováno v:
Alloys, Vol 3, Iss 1, Pp 15-30 (2024)
Bimetallic nanoclusters have attracted great interest due to their ability to enhance the catalytic properties of nanoclusters through synergetic effects that emerge from the combination of the metal nanocluster with different transition metal (TM) s
Externí odkaz:
https://doaj.org/article/1754ffe5b45a49729e7c5fba75de3340
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
Akademický článek
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Akademický článek
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Publikováno v:
Chemical Physics Impact, Vol 8, Iss , Pp 100392- (2024)
The present research is a theoretical examination of 6-methoxyisoquinoline implementing Density Functional Theory quantum mechanical approach. Structural optimization was performed to achieve a stable molecular structure with the least amount of ener
Externí odkaz:
https://doaj.org/article/b3738956bff94e60a1b7209cc8db322c
Publikováno v:
Chemical Physics Impact, Vol 8, Iss , Pp 100558- (2024)
Quantum chemical, spectroscopic and bioactivity studies of pharmacologically active Ethyl 4‑hydroxy 3‑methoxy ethyl cinnamate (EHMC) were investigated. By optimizing the geometric structural parameters, it was theoretically possible to obtain the
Externí odkaz:
https://doaj.org/article/14a78dface244b7a9b82b57d8ea330a7