(Non)Resonance Bonds in Molecular Dynamics Simulations: A Case Study concerning C<sub>60</sub> Fullerenes
In the case of certain chemical compounds, especially organic ones, electrons can be delocalized between different atoms within the molecule. These resulting bonds, known as resonance bonds, pose a challenge not only in theoretical descriptions of the studied system but also present difficulties in...
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| Format: | Article |
| Language: | English |
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MDPI AG
2024-02-01
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| Series: | Entropy |
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| Online Access: | https://www.mdpi.com/1099-4300/26/3/214 |