Zobrazeno 1 - 10
of 16
pro vyhledávání: '"Mohammed A. Al-Seady"'
Publikováno v:
Results in Surfaces and Interfaces, Vol 17, Iss , Pp 100291- (2024)
The reaction of ethanol with pristine and Mo-doped SnO2 is computed and compared to experimental results. The comparison includes response, response time, and the effect of humidity. Adsorption and transition states are evaluated and used to calculat
Externí odkaz:
https://doaj.org/article/502a4eda535b467f951034cd97be948f
Autor:
Halla T. Mohammed, Ahmed M. Kamil, Hayder M. Abduljalil, Abbas A- Ali Drea, Mohammed A. Al-Seady
Publikováno v:
Baghdad Science Journal, Vol 20, Iss 4 (2023)
The semiempirical (PM3) and DFT quantum mechanical methods were used to investigate the theoretical degradation of Indigo dye. The chemical reactivity of the Indigo dye was evaluated by comparing the potential energy stability of the mean bonds. Seve
Externí odkaz:
https://doaj.org/article/0746403a18f54180a55b5f3904408001
Publikováno v:
Materials Science Forum. 1039:391-397
In the current study, the density function theory (DFT) is used to investigate the chemical adsorption strength of NO2 gas molecule. The relaxation structure, molecular orbital energy, energy gap and adsorption energy are calculated at ground state.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6d8bf3ebac738ae888f78a277fce2b71
https://doi.org/10.4028/www.scientific.net/msf.1039.391
https://doi.org/10.4028/www.scientific.net/msf.1039.391
Autor:
Hussein Hakim Abed, Mohammed A. Al-Seady, Hayder M. Abduljalil, Saif M. Hassan, Ahmed Hasim, Mousumi Upadhyay Kahaly, Rajaa Mohammed
In the present study, density function theory (DFT) tool is used to compute structural, electronic and optical properties for hexagonal-boron-nitride (h-BN) nanosheet, perfect and defected (one carbon atom remove) graphene (G)/boron-nitride nanoislan
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a5c5183667e27961b8f74b6547df4afe
https://doi.org/10.21203/rs.3.rs-1999342/v1
https://doi.org/10.21203/rs.3.rs-1999342/v1
In present study, density function theory was used to computed adsorption strength of toxic gases across surface of boron-nitride copper decorate nanoribbon. Gases under study was carbon mono-oxide (CO), hydro cyanide (HCN) and methane (CH4). Copper
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4ea6ccab51a7fdb364292183582acbbc
Publikováno v:
PROCEEDING OF THE 1ST INTERNATIONAL CONFERENCE ON ADVANCED RESEARCH IN PURE AND APPLIED SCIENCE (ICARPAS2021): Third Annual Conference of Al-Muthanna University/College of Science.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cded6bfc2e085813800dbc5a98a1453a
https://doi.org/10.1063/5.0093549
https://doi.org/10.1063/5.0093549
Autor:
Noor Al-Huda Al-Aaraji, Mohammed Ali Yaseen, Hussien A. Madlol, Hamid I. Abbood, Hayder M. Abduljalil, Mohammed A. Al-Seady, Eman Ahmed
Publikováno v:
IOP Conference Series: Earth and Environmental Science. 1088:012013
In the present study, the density function theory (DFT) method was used to compute structural, electronic and spectroscopic properties for pure and aluminum (Al) doped graphene materials, 6-13G basis set and hybrid function B3LYP were used in the pre
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6aa25ec08031c1dd1e12dc6198aa5a7e
https://doi.org/10.1088/1755-1315/1088/1/012013
https://doi.org/10.1088/1755-1315/1088/1/012013
Autor:
Hussein Hakim Abed, Noor Al-Huda Al-Aaraji, Jasmin M. Salman, Hayder M. Abduljalil, Mohammed A. Al-Seady
Publikováno v:
IOP Conference Series: Earth and Environmental Science. 1088:012012
In the present study, the nanostructures from curcumin dye, Phthalocyanine (Pc) dye and graphene quantum dot GQD (C30H14), as well as, the nanocomposites which include (GQD/ curcumin, 2GQD/ curcumin, GQD/ Pc and 2GQD/ Pc) are considered to investigat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::eb5555972ac94b0714892853b242dcb3
https://doi.org/10.1088/1755-1315/1088/1/012012
https://doi.org/10.1088/1755-1315/1088/1/012012
Autor:
Eman Ahmed, Mohammed A. Al-Seady
Publikováno v:
Egyptian Journal of Chemistry.
In this report density function theory calculations were used to computed ground state properties for pure and Aluminum doped nano-system (graphene/boron-nitride). Ground state calculation provide relaxation structure, molecular orbital energy, adsor
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9b22d2438ffc73bafbecacfe33bc0121
https://doi.org/10.21608/ejchem.2021.55434.3169
https://doi.org/10.21608/ejchem.2021.55434.3169
Publikováno v:
Journal of Physics: Conference Series. 1879:032099
In this study, density function theory was used to evaluate geometrical and electronic properties for pure and doped system as well as adsorption energy. Pure graphene nano-ribbon appeared in plane surface during adsorption energy to have low sensiti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f59b07d91e9ba8ff111f5ad8d962b4ec
https://doi.org/10.1088/1742-6596/1879/3/032099
https://doi.org/10.1088/1742-6596/1879/3/032099