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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| _version_ | 1832583663054749696 |
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| author | Ahmed Mohamed Donald P. Visco Karl Breimaier David M. Bastidas |
| author_facet | Ahmed Mohamed Donald P. Visco Karl Breimaier David M. Bastidas |
| author_sort | Ahmed Mohamed |
| collection | DOAJ |
| format | Article |
| id | doaj-art-857e733a73b649d6b2ca254c0eb0a4d8 |
| institution | Kabale University |
| issn | 2470-1343 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | American Chemical Society |
| record_format | Article |
| series | ACS Omega |
| spelling | doaj-art-857e733a73b649d6b2ca254c0eb0a4d82025-01-28T08:55:23ZengAmerican Chemical SocietyACS Omega2470-13432025-01-011032799280810.1021/acsomega.4c08626Effect of Molecular Structure on the B3LYP-Computed HOMO–LUMO Gap: A Structure −Property Relationship Using Atomic SignaturesAhmed MohamedDonald P. ViscoKarl BreimaierDavid M. Bastidashttps://doi.org/10.1021/acsomega.4c08626 |
| spellingShingle | Ahmed Mohamed Donald P. Visco Karl Breimaier David M. Bastidas Effect of Molecular Structure on the B3LYP-Computed HOMO–LUMO Gap: A Structure −Property Relationship Using Atomic Signatures ACS Omega |
| title | Effect of Molecular Structure on the B3LYP-Computed HOMO–LUMO Gap: A Structure −Property Relationship Using Atomic Signatures |
| title_full | Effect of Molecular Structure on the B3LYP-Computed HOMO–LUMO Gap: A Structure −Property Relationship Using Atomic Signatures |
| title_fullStr | Effect of Molecular Structure on the B3LYP-Computed HOMO–LUMO Gap: A Structure −Property Relationship Using Atomic Signatures |
| title_full_unstemmed | Effect of Molecular Structure on the B3LYP-Computed HOMO–LUMO Gap: A Structure −Property Relationship Using Atomic Signatures |
| title_short | Effect of Molecular Structure on the B3LYP-Computed HOMO–LUMO Gap: A Structure −Property Relationship Using Atomic Signatures |
| title_sort | effect of molecular structure on the b3lyp computed homo lumo gap a structure property relationship using atomic signatures |
| url | https://doi.org/10.1021/acsomega.4c08626 |
| work_keys_str_mv | AT ahmedmohamed effectofmolecularstructureontheb3lypcomputedhomolumogapastructurepropertyrelationshipusingatomicsignatures AT donaldpvisco effectofmolecularstructureontheb3lypcomputedhomolumogapastructurepropertyrelationshipusingatomicsignatures AT karlbreimaier effectofmolecularstructureontheb3lypcomputedhomolumogapastructurepropertyrelationshipusingatomicsignatures AT davidmbastidas effectofmolecularstructureontheb3lypcomputedhomolumogapastructurepropertyrelationshipusingatomicsignatures |