Zobrazeno 1 - 10
of 41
pro vyhledávání: '"Siamak Noorizadeh"'
Autor:
Forough Rezaie, Siamak Noorizadeh
Publikováno v:
Scientific Reports, Vol 13, Iss 1, Pp 1-12 (2023)
Abstract The stability of three supramolecular naostructures, which are formed through the aggregation of identical belts of [12] arene containing p-nitrophenyllithium, 1,4-dilithiatedbenzene and 1,4-dinitrobenzene units, is investigated by density f
Externí odkaz:
https://doaj.org/article/d16e61b13d124e55adfe633907b29874
Publikováno v:
RSC Advances. 12:1758-1768
Multi negative differential resistance (NDR) with large peak to valley ratio (PVR) and rectifying actions were observed for a CNT|C–(B–C)2–C|CNT molecular device.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a8b99c41cf5dc270bbdac35d5a6bddb8
https://doi.org/10.1039/d1ra08810f
https://doi.org/10.1039/d1ra08810f
Publikováno v:
RSC advances. 12(3)
Electronic transport properties of a pristine C
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::24b2be592d3cfafe819a0e92f4cc62f3
https://pubmed.ncbi.nlm.nih.gov/35425156
https://pubmed.ncbi.nlm.nih.gov/35425156
Publikováno v:
Journal of Molecular Liquids. 369:120824
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d2303838913b24c96aa096278b70ed56
https://doi.org/10.1016/j.molliq.2022.120824
https://doi.org/10.1016/j.molliq.2022.120824
Autor:
Abdolkarim Matrodi, Siamak Noorizadeh
Publikováno v:
Physical Chemistry Chemical Physics. 22:21535-21542
The exact first and second order partial derivatives of Shannon entropy density with respect to the number of electrons at constant external potential are introduced as new descriptors for prediction of the active sites of a molecule. The derivatives
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4a58e9d11b0a0e87525bf0c9367a08fa
https://doi.org/10.1039/d0cp03808c
https://doi.org/10.1039/d0cp03808c
Publikováno v:
New Journal of Chemistry. 43:13122-13133
The boron/carbon/nitrogen-based materials have received much attention in condensed matter physics and material sciences due to their novel optoelectronic properties. Using first-principles calculations, we investigate the structural and electronic p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::319d2803e13e830c2e65f389f52fee70
https://doi.org/10.1039/c9nj02260k
https://doi.org/10.1039/c9nj02260k
Publikováno v:
International Journal of Quantum Chemistry. 120
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::95243bad99fc1e20f02998a202af6f60
https://doi.org/10.1002/qua.26185
https://doi.org/10.1002/qua.26185
Publikováno v:
Vacuum. 143:209-216
Molecular adsorption of hydrogen on Ga24N24 cluster is explored using Density Functional Theory. It is shown that the adsorption of H2 molecules on gallium atoms surface of the cluster is a quasi-molecular adsorption with E a d = −19.7 kJ mol−1,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::63738076be87bc35090b1532d5b9e894
https://doi.org/10.1016/j.vacuum.2017.06.021
https://doi.org/10.1016/j.vacuum.2017.06.021
Publikováno v:
ChemistrySelect. 2:2713-2717
Calculated steric charges (qsr=-14π∇2υsr , where νs is steric potential) on the molecular surfaces are used to investigate the non-covalent interactions formed between some R−X molecules (R= NC, NCCC, CF3CC, FCC, CF3, CH3, and X=F, Cl, Br) and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8dc1b2d801165a5f6f90b9abf5da2178
https://doi.org/10.1002/slct.201601840
https://doi.org/10.1002/slct.201601840
Publikováno v:
Heliyon
Heliyon, Vol 5, Iss 5, Pp e01762-(2019)
Heliyon, Vol 5, Iss 5, Pp e01762-(2019)
A density functional theory study on the structures and chemical bonding of charged (Al7+ and Al7−) and neutral Al7 clusters is presented. A distorted octahedral structure with an aluminum atom decorating one of the aluminum faces of the octahedron
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::01e3d6204bf4a41bea47a1f44aa2902c
http://europepmc.org/articles/PMC6538984
http://europepmc.org/articles/PMC6538984