Zobrazeno 1 - 10
of 70
pro vyhledávání: '"S. SHALABI"'
Publikováno v:
Journal of Molecular Modeling. 29
The adsorption of SO2, NO2, and NH3 toxic gases on Al24N24 and Al24N23C nanocages was investigated by using density functional theory (DFT) calculations. The adsorption energies, frontier orbitals, charge transfer using natural bonding orbital (NBO)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7f448c51f8aefa383db21e21175cc555
https://doi.org/10.1007/s00894-023-05547-y
https://doi.org/10.1007/s00894-023-05547-y
Publikováno v:
Chest. 161:A41
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::491501ea6b36279a2cdf8bc072e986f8
https://doi.org/10.1016/j.chest.2021.12.073
https://doi.org/10.1016/j.chest.2021.12.073
Akademický článek
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Publikováno v:
Molecular Simulation. 42:709-714
The effects of mechanical bending on tuning the hydrogen storage of titanium functionalised (4,0) carbon nanotube have been assessed using density functional theory calculations with reference to the ultimate targets of the US Department of Energy (D
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a322b93ce1a854defd706a2490750ea5
https://doi.org/10.1080/08927022.2015.1085122
https://doi.org/10.1080/08927022.2015.1085122
Publikováno v:
Quantum Matter. 3:29-38
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3193a12be85f2a2c451964de641d3775
https://doi.org/10.1166/qm.2014.1092
https://doi.org/10.1166/qm.2014.1092
Publikováno v:
International Journal of Hydrogen Energy. 38:140-152
Characterization has been performed on basis of several physicochemical parameters. The results indicate that the preferential adsorption is on Ti atom deposited on the top site of the (5,5) armchair SWCNT with energies (−0.44 and −0.71) eV for H
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5db62946968f964444d12ec5a4b9390f
https://doi.org/10.1016/j.ijhydene.2012.09.166
https://doi.org/10.1016/j.ijhydene.2012.09.166
Publikováno v:
International Journal of Quantum Chemistry. 112:2743-2751
An attempt has been made to analyze the spin quenching properties of Mn, as a representative of transition metals, in Mn·MgO, Mn·CaO, OC·Mn·MgO, and OC·Mn·CaO complexes formed at the regular (001) surfaces of MgO and CaO, as well as the adsorpt
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::be99159f175baf8578cfcfe810621c3b
https://doi.org/10.1002/qua.23209
https://doi.org/10.1002/qua.23209
Publikováno v:
International Journal of Quantum Chemistry. 111:2444-2453
We have analyzed spin quenching of first row transition metals deposited on (001) defect-free and defect-containing surfaces of MgO insulator and CdO semiconductor by means of density functional calculations and embedded cluster model. Clusters of mo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b75ffaf5f75679a7531a230e54081805
https://doi.org/10.1002/qua.22543
https://doi.org/10.1002/qua.22543
Akademický článek
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