DFT, TD-DFT, QTAIM and NBO investigations of the interaction between sulfur mustard and metal porphyrins induced in carbon nanocone (M-PCNC, M = Fe2+ and Mg2+).
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| Title: | DFT, TD-DFT, QTAIM and NBO investigations of the interaction between sulfur mustard and metal porphyrins induced in carbon nanocone (M-PCNC, M = Fe2+ and Mg2+). |
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| Authors: | Vessally, Esmail1 (AUTHOR), Azizi, Bayan2 (AUTHOR), Husam Aziz, Qusay3 (AUTHOR), Al-Shami, Karrar R.4 (AUTHOR), Tariq, Hayder5 (AUTHOR), Behmagham, Farnaz6 (AUTHOR), Khanmohammadi, Azadeh1 (AUTHOR) az_khanmohammadi@yahoo.com |
| Source: | Journal of Sulfur Chemistry. Apr2025, Vol. 46 Issue 2, p291-311. 21p. |
| Database: | Academic Search Ultimate |
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| ISSN: | 17415993 |
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| DOI: | 10.1080/17415993.2025.2457347 |
