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Rahimi, Rezvan, Solimannejad, Mohammad (2023) Sensing response of pentagonal B2C nanosheet towards VOCs: A study combining DFT and molecular dynamics simulations. Chemical Physics, 574. Elsevier BV. 112042 doi:10.1016/j.chemphys.2023.112042

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Reference TypeJournal (article/letter/editorial)
TitleSensing response of pentagonal B2C nanosheet towards VOCs: A study combining DFT and molecular dynamics simulations
JournalChemical Physics
AuthorsRahimi, RezvanAuthor
Solimannejad, MohammadAuthor
Year2023 (October)Volume574
PublisherElsevier BV
DOIdoi:10.1016/j.chemphys.2023.112042Search in ResearchGate
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Mindat Ref. ID16647568Long-form Identifiermindat:1:5:16647568:5
GUID0
Full ReferenceRahimi, Rezvan, Solimannejad, Mohammad (2023) Sensing response of pentagonal B2C nanosheet towards VOCs: A study combining DFT and molecular dynamics simulations. Chemical Physics, 574. Elsevier BV. 112042 doi:10.1016/j.chemphys.2023.112042
Plain TextRahimi, Rezvan, Solimannejad, Mohammad (2023) Sensing response of pentagonal B2C nanosheet towards VOCs: A study combining DFT and molecular dynamics simulations. Chemical Physics, 574. Elsevier BV. 112042 doi:10.1016/j.chemphys.2023.112042
In(2023) Chemical Physics Vol. 574. Elsevier BV

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Rahimi, Rezvan, Solimannejad, Mohammad (2024) A study combining DFT and molecular dynamics simulations into the performance of B6N6 nanosheets for CO2 capture and separation. Applied Physics A, 130 (1) doi:10.1007/s00339-023-07174-z
Rahimi, Rezvan, Solimannejad, Mohammad (2023) Covalent triazine-based monolayer with dual application in sensing and delivery of mercaptopurine anticancer drug: a periodic DFT study. Molecular Physics, 121 (21) doi:10.1080/00268976.2023.2231093
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Rahimi, Rezvan, Solimannejad, Mohammad (2021) Periodic DFT insights into hydrogen storage of a B4CN3 nanosheet. New Journal of Chemistry, 45 (5) 2463-2469 doi:10.1039/d0nj05652a
Rahimi, Rezvan, Solimannejad, Mohammad, Ehsanfar, Zeynab (2022) High sensitivity of 2D covalent triazine framework for recognition of NO, NO2, and HO2 radicals: A periodic DFT study. Chemical Physics Letters, 805. 139940 doi:10.1016/j.cplett.2022.139940
Rahimi, Rezvan, Solimannejad, Mohammad, Ehsanfar, Zeynab (2022) Potential application of XC3 (X = B, N) nanosheets in drug delivery of hydroxyurea anticancer drug: a comparative DFT study. Molecular Physics, 120 (6) doi:10.1080/00268976.2021.2014587
Rahimi, Rezvan, Solimannejad, Mohammad, Soleimannejad, Majid (2024) Increasing the cell voltage of a magnesium ion battery with B 24 O 24 anode through encapsulating halides: a DFT study. Molecular Physics, 122 (4) doi:10.1080/00268976.2023.2252107
Rahimi, Rezvan, Solimannejad, Mohammad (2021) Gas-sensing performance of BC3 nanotubes for detecting poisonous cyanogen gas: a periodic DFT approach. New Journal of Chemistry, 45 (26) 11574-11584 doi:10.1039/d1nj01977e
Rahimi, Rezvan, Solimannejad, Mohammad (2018) Can bowl-like B30 nanostructure sense toxic cyanogen gas in air?: a theoretical study. Molecular Physics, 116. 2196-2204 doi:10.1080/00268976.2018.1467051
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Rahimi, Rezvan; Solimannejad, Mohammad; Abnosi, Mohammad Hossein (2025) In silico study of salicylic acid derivatives as inhibitors of Ebola proteins through molecular docking. Computational Biology and Chemistry, 119. doi:10.1016/j.compbiolchem.2025.108504
 
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