Zobrazeno 1 - 10
of 231
pro vyhledávání: '"Mohammad Solimannejad"'
Publikováno v:
Journal of Chemistry, Vol 2013 (2013)
Ab initio calculations were used to analyze interactions of with 1–4 molecules of NH3 at the MP2/6-311++G(d,p) and the B3LYP/6-311++G(d,p) computational levels. In addition to H3B–H⋯H–NH2 dihydrogen bond, the H2N–H⋯NH3 hydrogen bonds were
Externí odkaz:
https://doaj.org/article/dae9d6ff26a44215aa32b61b9bd3b61e
Autor:
Rezvan Rahimi, Mohammad Solimannejad
Publikováno v:
Colloid & Nanoscience Journal. 1:26-38
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::be11cdca28dc6347b4d0343a1ead6444
https://doi.org/10.52547/cnj.1.1.26
https://doi.org/10.52547/cnj.1.1.26
Autor:
Mona Heidari, Mohammad Solimannejad
Publikováno v:
Journal of Inorganic and Organometallic Polymers and Materials. 32:4216-4222
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3824fa5d408aba5c608259fed51d8905
https://doi.org/10.1007/s10904-022-02407-9
https://doi.org/10.1007/s10904-022-02407-9
Autor:
Rezvan Gholami, Mohammad Solimannejad
Publikováno v:
Structural Chemistry. 34:577-584
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6d69dd7368e57f5b87034f428789096b
https://doi.org/10.1007/s11224-022-01998-w
https://doi.org/10.1007/s11224-022-01998-w
Publikováno v:
New Journal of Chemistry. 46:15635-15644
This work aims to introduce a superior nanocarrier for thioguanine (TG) anti-cancer drug delivery, drug release, and cancer therapy through computational chemistry.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::17202a6cc7ac7ac0a0130af166b63188
https://doi.org/10.1039/d2nj02050e
https://doi.org/10.1039/d2nj02050e
Potential of B24O24 nanocluster for sensing and delivering chlormethine anticancer drug: a DFT study
Autor:
Rezvan Gholami, Mohammad Solimannejad
Publikováno v:
Journal of Molecular Modeling. 28
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ba58f0bb0eb36380836b46aeb21428cb
https://doi.org/10.1007/s00894-022-05224-6
https://doi.org/10.1007/s00894-022-05224-6
Autor:
Mohammad Solimannejad, Rezvan Rahimi
Publikováno v:
Energy & Fuels. 35:6858-6867
In the current investigation, the hydrogen storage capability of Li-decorated B2N2 nanosheets is evaluated via periodic first-principles studies. The results of the present study show that a double...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d49b6c1306718a09946284bf5eaf865c
https://doi.org/10.1021/acs.energyfuels.1c00246
https://doi.org/10.1021/acs.energyfuels.1c00246
Publikováno v:
Structural Chemistry. 32:1489-1504
This work reports hydrogen uptake capacity and equilibrium isotope effect (EIE) for the Be, Li, and Ti-doped closoborate (B6H6) complexes using first-principles calculations at MP2/6-311++G** level. The EIE was obtained using vibrational frequencies
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7b2476244d0bf4f272208800debd0f0d
https://doi.org/10.1007/s11224-020-01696-5
https://doi.org/10.1007/s11224-020-01696-5
Publikováno v:
New Journal of Chemistry. 45:17976-17983
The adsorption of chloroquine (CQ) and hydroxychloroquine (HCQ) on BC3 nanosheets was evaluated and compared in gas and water media. The most desired complexes were obtained when the drug is parallel to the BC3 surface, with an adsorption energy of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1b3fca7b41d47b470b4aade263f5e45d
https://doi.org/10.1039/d1nj03084a
https://doi.org/10.1039/d1nj03084a
Autor:
Mohammad Solimannejad, Rezvan Rahimi
Publikováno v:
New Journal of Chemistry. 45:2463-2469
The expected usage of pristine B4CN3 nanosheets for practical hydrogen storage purpose is analyzed using periodic DFT computations. The results of this study indicated that the desired nanosheet of B4CN3 will form a promising material that can take u
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7a4722408801276fff16c486845e3a47
https://doi.org/10.1039/d0nj05652a
https://doi.org/10.1039/d0nj05652a