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Molecular Simulation Volume 48, 2022 - Issue 9
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Articles

Study of the adsorption of chloropicrin on pure and Ga and Al doped B12N12: a comprehensive DFT and QTAIM investigation

Adita Afrin Oishia Department of Physics, Jashore University of Science and Technology, Jashore, Bangladesh
,
Palash Dhalia Department of Physics, Jashore University of Science and Technology, Jashore, Bangladesh
,
Antu Dasa Department of Physics, Jashore University of Science and Technology, Jashore, Bangladesh
,
Samiran Mondalb Department of Mathematics, Jashore University of Science and Technology, Jashore, Bangladesh
,
Ali Shokuhi Radc Department of Chemical and Biomolecular Engineering, University of Houston, Houston, TX, USAORCID Iconhttps://orcid.org/0000-0002-2426-0339
ORCID Icon &
Md. Mehade Hasana Department of Physics, Jashore University of Science and Technology, Jashore, BangladeshCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0001-9638-6558
ORCID Icon
Pages 776-788 | Received 15 Jan 2022, Accepted 09 Mar 2022, Published online: 19 Mar 2022

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Sumaiya Yeasmin, Md. Mehade Hasan, Adita Afrin Oishi, Shahida Akter Bithe, Debashis Roy & Ali Shokhi Rad. (2023) A first principles study of adsorption of hydrazine on C20, C40 and C60 fullerene nanoclusters. Molecular Simulation 49:6, pages 551-564.
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Articles from other publishers (5)

Antu Das, Palash Dhali, Adita Afrin Oishi, Debashis Roy, Ali Shokuhi Rad & Md. Mehade Hasan. (2022) Adsorption behavior of hydrogen selenide gas on the surfaces of pristine and Ni-doped X12Y12 (X=Al, B and Y=N, P) nano-cages: a first-principles study. Structural Chemistry 34:4, pages 1439-1456.
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Sahar Imeni, Morteza Rouhani & Javad Mokhtari Aliabad. (2023) NiN4S-doped single walled carbon nanotube as an ultrafast H2 gas sensor: A DFT simulation. Inorganic Chemistry Communications 148, pages 110334.
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L G Villarreal-Franco, H N Fernandez-Escamilla, J I Paez-Ornelas, R Ponce-Perez, J J Quijano-Briones, E G Perez-Tijerina, Noboru Takeuchi & J Guerrero-Sánchez. (2022) Evaluating the detection and trapping of small gas molecules on hydrogenated siligene. Physica Scripta 97:12, pages 125828.
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Hitler Louis, ThankGod C. Egemonye, Tomsmith O. Unimuke, Bassey E. Inah, Henry O. Edet, Ededet A. Eno, Stephen A. Adalikwu & Adedapo S. Adeyinka. (2022) Detection of Carbon, Sulfur, and Nitrogen Dioxide Pollutants with a 2D Ca 12 O 12 Nanostructured Material . ACS Omega 7:39, pages 34929-34943.
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Mahmoud A. A. Ibrahim, Al-shimaa S. M. Rady, Asmaa M. A. Mandarawe, Lamiaa A. Mohamed, Ahmed M. Shawky, Tamer H. A. Hasanin, Peter A. Sidhom, Mahmoud E. S. Soliman & Nayra A. M. Moussa. (2022) Adsorption of Chlormethine Anti-Cancer Drug on Pure and Aluminum-Doped Boron Nitride Nanocarriers: A Comparative DFT Study. Pharmaceuticals 15:10, pages 1181.
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