Browsing by Subject "Binding energy"
Now showing items 1-6 of 6
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Alloyed monolayers of Cu, Ag, Au and Pt in hexagonal phase: A comprehensive first principles study
(Elsevier Ltd, 2018)We present density functional theory (DFT) based comprehensive study of two-dimensional (2D) alloyed monolayers of noble metals (AgCu, AgPt, AgAu, AuCu, AuPt and CuPt) in hexagonal phase within numerical atomic orbitals ... -
Amino acid functionalized zinc oxide nanostructures for cytotoxicity effect and hemolytic behavior: Theoretical and experimental studies
(Elsevier Ltd, 2017)Blending of theoretical and experimental approach, provide an important strategy in designing the nanostructure at a microscopic level and helps in predicting the response of synthesized material towards inhibition of the ... -
Carbon nanotubes for rapid capturing of SARS-COV-2 virus: revealing a mechanistic aspect of binding based on computational studies
(Royal Society of Chemistry, 2021-02-02)We investigate the binding interactions of synthesized multi-walled carbon nanotubes (MWCNTs) with SARS-CoV-2 virus. Two essential components of the SARS-CoV-2 structurei.e(spike receptor-binding domain complexed with its ... -
Growth, characterizations, and the structural elucidation of diethyl-2-(3-oxoiso-1,3-dihydrobenzofuran-1-ylidene)malonate crystalline specimen for dielectric and electronic filters, thermal, optical, mechanical, and biomedical applications using conventional experimental and theoretical practices
(Springer, 2021-08-18)The single crystals of diethyl-2-(3-oxoiso-1,3-dihydrobenzofuran-1-ylidene) malonate (D23DYM) were grown successfully and efficiently by the standard slow evaporation method. The lattice cell parameters by XRD analysis ... -
Identifying the preferred interaction mode of naringin with gold nanoparticles through experimental, DFT and TDDFT techniques: Insights into their sensing and biological applications
(Royal Society of Chemistry, 2016)In this work, the binding behaviour of naringin-a flavonoid with AuNPs is explained by combining experimental and theoretical approaches. We have systematically analysed the effect of temperature and concentration of ... -
Photocatalytic properties of anisotropic ?-PtX2 (X = S, Se) and Janus ?-PtSSe monolayers
(Royal Society of Chemistry, 2022-09-01)The highly efficient photocatalytic water splitting process to produce clean energy requires novel semiconductor materials to achieve a high solar-to-hydrogen energy conversion efficiency. Herein, the photocatalytic ...