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-Reference-Cited by-同舟云学术

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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

Published:2023-10 Issue: Volume:36 Page:101036
ISSN:2352-507X
Container-title:Nano-Structures & Nano-Objects
language:en
Short-container-title:Nano-Structures & Nano-Objects

Author:

Alhanzal Futtaim^ORCID,Joudieh Nabil,Hussein Khansaa,Chamoun Nidal

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,General Materials Science,Atomic and Molecular Physics, and Optics

Reference46 articles.

1. C60: Buckminsterfullerene;Kroto;Chem. Rev.,1991

2. Fullerene-based delivery systems;Kazemzadeh;Drug Discov. Today,2019

3. C20: The smallest fullerene?;Parasuk;Chem. Phys. Lett.,1991

4. Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000: insights from an ab initio hybrid DFT study;Noël;Phys. Chem. Chem. Phys.,2014

5. C60: Buckminsterfullerene;Kroto;Nature,1985

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