Zobrazeno 1 - 10
of 39
pro vyhledávání: '"Khaled Azizi"'
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-15 (2024)
Abstract Cyclodextrins (CDs) can enhance the stability and bioavailability of pharmaceutical compounds by encapsulating them within their cavities. This study utilized molecular dynamics simulations to investigate the interaction mechanisms between h
Externí odkaz:
https://doaj.org/article/b4909f82ae884f93b70a9c1406accfaf
Autor:
Mokhtar Ganjali Koli, Khaled Azizi
Publikováno v:
Journal of Molecular Graphics and Modelling. 90:171-179
Toxicity is an essential parameter for drug development process and drug design. In this context, the effects of concentration of two Benzodiazepine drugs (diazepam, clonazepam) on fully hydrated dipalmitoylphosphatidylcholine (DPPC) has been studied
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a8d7aacc0ba99e4e19ad42c8d5271574
https://doi.org/10.1016/j.jmgm.2019.04.012
https://doi.org/10.1016/j.jmgm.2019.04.012
Publikováno v:
Journal of Chemical Sciences. 132
The competition of hydrogen, halogen and pnicogen bonding to the stability of the atmospheric complexes is interesting, especially where the molecules by the most abundant greenhouse effect in the atmosphere are subject of interest. In the present wo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8c9139ddb6ec04e0c1ad771881116b72
https://doi.org/10.1007/s12039-020-1753-z
https://doi.org/10.1007/s12039-020-1753-z
A new strategy for hydrogen storage using BNNS: simultaneous effects of doping and charge modulation
Autor:
Khaled Azizi, Abdolvahab Seif
Publikováno v:
RSC Advances. 6:58458-58468
The adsorption behavior of hydrogen molecule (H2) on neutral and charged states of C-, Si- and P-doped boron nitride nanosheets (BNNSs), is investigated using density functional theory (DFT) method. The obtained results show that while neutral states
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::34a7e55ae395ba5d1da77c62375beb00
https://doi.org/10.1039/c6ra06634h
https://doi.org/10.1039/c6ra06634h
Autor:
Abdolvahab Seif, Khaled Azizi
Publikováno v:
RSC Advances. 6:5079-5088
The adsorption behavior of methane (CH4) on neutral and charged states of Al-, C-, P- and Si-doped boron nitride nanosheets (BNNSs), is investigated using the density functional theory (DFT) method. The thermodynamic stability and structural paramete
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0765abec9d822046c651dec7149f2fd9
https://doi.org/10.1039/c5ra22537j
https://doi.org/10.1039/c5ra22537j
Autor:
Khaled Azizi, Reyhan Omidirad
Publikováno v:
Superlattices and Microstructures. 139:106403
Density functional theory-dispersion corrected (DFT-D3) calculations was used to provide an understanding of interaction strength of various solvents (ethanol, acetone and water) with hexagonal-boron nitride (h-BN) nanosheet. To evaluate the adsorpti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::75b92938030ccc80e5649f21e9e04734
https://doi.org/10.1016/j.spmi.2020.106403
https://doi.org/10.1016/j.spmi.2020.106403
Publikováno v:
UVaDOC. Repositorio Documental de la Universidad de Valladolid
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instname
The density functional formalism has been used to investigate the stability and the properties of small palladium clusters supported on graphdiyne layers. The large triangular holes existing on the graphdiyne structure provide efficient sites to hold
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::35a8bac61cc9baf612565dc3db143fd6
https://pubmed.ncbi.nlm.nih.gov/28702606
https://pubmed.ncbi.nlm.nih.gov/28702606
Autor:
Mokhtar Ganjali Koli, Khaled Azizi
A molecular dynamics (MD) simulation with atomistic details was performed to examine the partitioning and transport behavior of moderately cytotoxic ionic liquids (ILs), namely choline bis(2-ethylhexyl) phosphate (CBEH), choline bis(2,4,4-trimethylpe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9fca40596704fd9a66227c1df44775ed
Publikováno v:
Applied Surface Science. 309:54-61
Adsorption of methane (CH4) on inside and outside of aluminum-doped (Al-doped) zigzag single-walled boron nitride nanotubes, BNNTs/Al, has been studied using density-functional theory (DFT) method. The effect of diameter and type of atom of BNNT repl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2beb0bd64cf428fb923a78bd6cd29c49
https://doi.org/10.1016/j.apsusc.2014.04.162
https://doi.org/10.1016/j.apsusc.2014.04.162
Autor:
Reyhan Omidirad, Khaled Azizi
Publikováno v:
Journal of Molecular Graphics and Modelling. 93:107448
The effect of creating a vacancy along with the inducing electrical charge on the interaction between water molecule (H2O) with boron nitride nanosheet in either pristine (BNNS) or vacancy defected state (VD-BNNS) has been studied using the density f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9063ecc3d1c7de7a553d98af8a763731
https://doi.org/10.1016/j.jmgm.2019.107448
https://doi.org/10.1016/j.jmgm.2019.107448