Effect of Molecular Structure on the B3LYP-Computed HOMO–LUMO Gap: A Structure −Property Relationship Using Atomic Signatures
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
American Chemical Society
2025-01-01
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| Series: | ACS Omega |
| Online Access: | https://doi.org/10.1021/acsomega.4c08626 |
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