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

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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Bibliographic Details
Main Authors: Sravanthi R, S. Mahalakshmi, V. Vetrivelan, Ahmad Irfan, S. Muthu
Format: Article
Language:English
Published: Elsevier 2023-05-01
Series:Heliyon
Subjects:
DFT
Electronic properties
SERS
Drug likeness
Molecular docking
Online Access:http://www.sciencedirect.com/science/article/pii/S2405844023032735

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http://www.sciencedirect.com/science/article/pii/S2405844023032735

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