Virtual Vibrational Spectrometry of Stable Radicals—Necklaced Graphene Molecules
The article presents results of an extended virtual experiment on graphene molecules performed using the virtual vibrational spectrometer HF Spectrodyn that exploits semiempirical Hartree–Fock approximation. The molecules are composed of flat graphene domains surrounded with heteroatom necklaces. No...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-02-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/12/4/597 |