Badawi M - Search Results

1

Theoretical study of the catalytic hydrodeoxygenation of furan, methylfuran and benzofurane on MoS₂.

Kanhounnon WG, Gueddida S, Koudjina S, Richard F, Atohoun GYS, Paul JF, Lebègue S, Badawi M. Kanhounnon WG, et al. Among authors: badawi m. RSC Adv. 2024 Jul 16;14(31):22540-22547. doi: 10.1039/d4ra03043e. eCollection 2024 Jul 12. RSC Adv. 2024. PMID: 39015664 Free PMC article.

2

A DFT investigation of the adsorption of iodine compounds and water in H-, Na-, Ag-, and Cu- mordenite.

Chibani S, Chebbi M, Lebègue S, Bučko T, Badawi M. Chibani S, et al. Among authors: badawi m. J Chem Phys. 2016 Jun 28;144(24):244705. doi: 10.1063/1.4954659. J Chem Phys. 2016. PMID: 27369531

3

Impact of the Si/Al ratio on the selective capture of iodine compounds in silver-mordenite: a periodic DFT study.

Chibani S, Chebbi M, Lebègue S, Cantrel L, Badawi M. Chibani S, et al. Among authors: badawi m. Phys Chem Chem Phys. 2016 Sep 14;18(36):25574-25581. doi: 10.1039/c6cp05015h. Phys Chem Chem Phys. 2016. PMID: 27722672

4

Performance of Cu^II -, Pb^II -, and Hg^II -Exchanged Mordenite in the Adsorption of I₂ , ICH₃ , H₂ O, CO, ClCH₃ , and Cl₂ : A Density Functional Study.

Chibani S, Medlej I, Lebègue S, Ángyán JG, Cantrel L, Badawi M. Chibani S, et al. Among authors: badawi m. Chemphyschem. 2017 Jun 20;18(12):1642-1652. doi: 10.1002/cphc.201700104. Epub 2017 May 19. Chemphyschem. 2017. PMID: 28380275

5

Thermodynamic and structural properties of binary calcium silicate glasses: insights from molecular dynamics.

Jabraoui H, Malki M, Hasnaoui A, Badawi M, Ouaskit S, Lebègue S, Vaills Y. Jabraoui H, et al. Among authors: badawi m. Phys Chem Chem Phys. 2017 Jul 26;19(29):19083-19093. doi: 10.1039/c7cp03397d. Phys Chem Chem Phys. 2017. PMID: 28702537

6

Surface Properties of Fluorite in Presence of Water: An Atomistic Investigation.

Foucaud Y, Badawi M, Filippov LO, Filippova IV, Lebègue S. Foucaud Y, et al. Among authors: badawi m. J Phys Chem B. 2018 Jul 5;122(26):6829-6836. doi: 10.1021/acs.jpcb.8b02717. Epub 2018 May 15. J Phys Chem B. 2018. PMID: 29709180

7

A DFT study of RuO₄ interactions with porous materials: metal-organic frameworks (MOFs) and zeolites.

Chibani S , Badawi M , Loiseau T , Volkringer C , Cantrel L , Paul JF . Chibani S , et al. Among authors: badawi m. Phys Chem Chem Phys. 2018 Jun 20;20(24):16770-16776. doi: 10.1039/c8cp01950a. Phys Chem Chem Phys. 2018. PMID: 29888355

8

Molecular Insight into Fatty Acid Adsorption on Bare and Hydrated (111) Fluorite Surface.

Foucaud Y, Lebègue S, Filippov LO, Filippova IV, Badawi M. Foucaud Y, et al. Among authors: badawi m. J Phys Chem B. 2018 Dec 27;122(51):12403-12410. doi: 10.1021/acs.jpcb.8b08969. Epub 2018 Dec 13. J Phys Chem B. 2018. PMID: 30481022

9

Benchmarking the performance of approximate van der Waals methods for the structural and energetic properties of SiO₂ and AlPO₄ frameworks.

Fischer M, Kim WJ, Badawi M, Lebègue S. Fischer M, et al. Among authors: badawi m. J Chem Phys. 2019 Mar 7;150(9):094102. doi: 10.1063/1.5085394. J Chem Phys. 2019. PMID: 30849891

10

Quantum mechanistic study of furan and 2-methylfuran hydrodeoxygenation on molybdenum and tungsten sulfide clusters.

Kanhounnon WG, Kuevi UA, Kpotin GA, Koudjina S, Houngue AK, Atohoun GYS, Mensah JB, Badawi M. Kanhounnon WG, et al. Among authors: badawi m. J Mol Model. 2019 Jul 22;25(8):237. doi: 10.1007/s00894-019-4086-4. J Mol Model. 2019. PMID: 31332529

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