Absorption wavelength (TD-DFT) and adsorption of metal chalcogen clusters with methyl nicotinate: Structural, electronic, IRI, SERS, pharmacological and antiviral studies (HIV and omicron)

The DFT B3LYP-LAND2DZ technique is used to examine interactions of Methyl nicotinate with copper selenide and zinc selenide clusters. The existence of reactive sites is determined using ESP maps and Fukui data. The energy variations between HOMO and LUMO are utilised to calculate various energy para...

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Detalles Bibliográficos
Autores principales: R, Sravanthi, Mahalakshmi, S., Vetrivelan, V., Irfan, Ahmad, Muthu, S.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2023
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10208831/
https://www.ncbi.nlm.nih.gov/pubmed/37234664
http://dx.doi.org/10.1016/j.heliyon.2023.e16066

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