Zobrazeno 1 - 10
of 76
pro vyhledávání: '"Mudar Ahmed Abdulsattar"'
Publikováno v:
ChemPhysMater, Vol 2, Iss 4, Pp 351-355 (2023)
TiO2 cluster sensitivity to acetone adsorption using transition state theory is investigated. Ti10O20 cluster is used to perform the calculations using density functional theory with dispersion corrections. Adsorption state and transition state are c
Externí odkaz:
https://doaj.org/article/1ab99ce2bd0043dda07770a109a057b4
Publikováno v:
Iraqi Journal of Physics, Vol 21, Iss 3 (2023)
The electronic characteristics, including the density of state and bond length, in addition to the spectroscopic properties such as IR spectrum and Raman scattering, as a function of the frequency of Sn10O16, C24O6, and hybrid junction (Sn10O16/C24O6
Externí odkaz:
https://doaj.org/article/fc5ae476d3cf4623ae4de2cbdcb359c7
Publikováno v:
AIP Advances, Vol 4, Iss 12, Pp 127119-127119-10 (2014)
Gallium arsenide diamondoids structural and vibrational properties are investigated using density functional theory at the PBE/6-31(d) level and basis including polarization functions. Variation of energy gap as these diamondoids increase in size is
Externí odkaz:
https://doaj.org/article/2bfb5995e49a48a2a698185c6c9f01e1
Publikováno v:
Advances in Condensed Matter Physics, Vol 2013 (2013)
Externí odkaz:
https://doaj.org/article/c34020815df946c3a0af499de370710a
Publikováno v:
Nanomaterials and Nanotechnology, Vol 6, Iss , p 19 (2016)
AlSb diamondoids are used as building blocks to investi‐ gate AlSb nanocrystal properties using density functional theory. Energy differences between the HOMO and LUMO of AlSb diamondoids vary according to confinement theory, along with shape fluct
Externí odkaz:
https://doaj.org/article/2810f37d484f4ebeb0eafdf9d433c60e
Publikováno v:
Nanomaterials and Nanotechnology, Vol 5, Iss , p 15 (2015)
The electronic, structural and vibrational properties of gallium phosphide diamondoids and nanocrystals were investigated using density functional theory at PBE/6-31(d) level, which included polarization functions. The energy gap obeyed the quantum c
Externí odkaz:
https://doaj.org/article/7540261b26fc4e509d8b93f3cdf72390
Reaction mechanisms of pristine and Cu-doped ZnO clusters with ethanol using Evans–Polanyi principle
Publikováno v:
Emerging Materials Research. 12:60-67
The interaction and adsorption of pristine and copper (Cu)-doped zinc oxide (ZnO) nanoparticles of ethanol (C2H6O) and several other gases are calculated. These gases include carbon dioxide (CO2), carbon monoxide (CO), ammonia (NH3), ozone (O3), nitr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8a3dc9bded5d303bfcf346339ed7bc12
https://doi.org/10.1680/jemmr.22.00149
https://doi.org/10.1680/jemmr.22.00149
Publikováno v:
Karbala International Journal of Modern Science. 8:566-578
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::61e1486a7780c170451dfd2781a682e8
https://doi.org/10.33640/2405-609x.3258
https://doi.org/10.33640/2405-609x.3258
Autor:
Rashid Hashim Jabbar, Israa Hadi Hilal, Mahdi M. Mutter, Mudar Ahmed Abdulsattar, Khalid M. Thajeel
Publikováno v:
INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING ICCMSE 2021.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::44da0bd848238d1bdc6029c442542881
https://doi.org/10.1063/5.0114811
https://doi.org/10.1063/5.0114811
Publikováno v:
Structural Chemistry. 33:71-79
The exposure of sensing material to environmental gases is an inevitable interaction that can affect its detection of changes in the environment. SnO2 clusters of pyramid shape are used theoretically to investigate such interaction. Oxygen deficiency
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::394e2ecd790e98c92f25a6cf4771e005
https://doi.org/10.1007/s11224-021-01823-w
https://doi.org/10.1007/s11224-021-01823-w