Comparison between PBE-D3, B3LYP, B3LYP-D3 and MP2 Methods for quantum mechanical calculations of polarizability and IR-NMR spectra in C24 isomers, including a novel isomer with D2d symmetry

Alhanzal, Futtaim; Joudieh, Nabil; Hussein, Khansaa; Chamoun, Nidal

doi:10.1016/j.nanoso.2023.101036

Nano-Structures & Nano-Objects

2023

DOI: 10.1016/j.nanoso.2023.101036

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Comparison between PBE-D3, B3LYP, B3LYP-D3 and MP2 Methods for quantum mechanical calculations of polarizability and IR-NMR spectra in C24 isomers, including a novel isomer with D2d symmetry

Futtaim Alhanzal,

Nabil Joudieh,

Khansaa Hussein

et al.

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Cited by 2 publications

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Multistimuli-responsive tetraphenylethene molecular switches displaying acid-sensing, photochromism, and metal ion detection properties

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Comparison between PBE-D3, B3LYP, B3LYP-D3 and MP2 Methods for quantum mechanical calculations of polarizability and IR-NMR spectra in C24 isomers, including a novel isomer with D2d symmetry

Cited by 2 publications

References 37 publications

Multistimuli-responsive tetraphenylethene molecular switches displaying acid-sensing, photochromism, and metal ion detection properties

Multistimuli-responsive tetraphenylethene molecular switches displaying acid-sensing, photochromism, and metal ion detection properties

DFT-assisted design of curcumin-based donor-π-bridge-acceptor molecular structures: Advancing nonlinear optical materials and sustainable organic solar cells

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