Zobrazeno 1 - 10
of 67
pro vyhledávání: '"Ali H, Pakiari"'
Autor:
Ali H. Pakiari, Mohammad Manassir
Publikováno v:
Journal of Molecular Graphics and Modelling. 92:201-207
In the present work, the π and π∗-electronic nature of substitution constants (σ) of the twenty-two monosubstituted benzene derivatives (MSBDs) are estimated in terms of the para-delocalization index (PDI) and total non-Lewis structure (TNLS), r
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::99c145065461d1b6fe3a7dc7808ee3e5
https://doi.org/10.1016/j.jmgm.2019.07.017
https://doi.org/10.1016/j.jmgm.2019.07.017
Autor:
Maryam Salarhaji, Ali H. Pakiari
Publikováno v:
Journal of Molecular Modeling. 27
The roadblock on the way to perform the quantum mechanical calculation as the “SCF or DFT” method for some molecules such as drugs, biological molecules, and so on is that these molecules are too large to study. They need a computer with a large
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0a1132239126036d59b31f568acdd2d4
https://doi.org/10.1007/s00894-021-04723-2
https://doi.org/10.1007/s00894-021-04723-2
Autor:
Ali H, Pakiari, M, Salarhaji
Publikováno v:
Journal of molecular modeling. 27(4)
The roadblock on the way to perform the quantum mechanical calculation as the "SCF or DFT" method for some molecules such as drugs, biological molecules, and so on is that these molecules are too large to study. They need a computer with a large amou
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::190b4263a45818c7b4cecb4fe50fc911
https://pubmed.ncbi.nlm.nih.gov/33772367
https://pubmed.ncbi.nlm.nih.gov/33772367
Publikováno v:
Journal of molecular modeling. 27(3)
The two-electron reduction potential for a set of 393 flavin derivatives is presented in this article. These derivatives are substituted flavin on carbon 6, 7, 8, and 9 by coinage transition metals (Cu, Ag, and Au) and conjugated double bond hydrocar
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::11e70dda820fb4b288815536e0ce6aa4
https://pubmed.ncbi.nlm.nih.gov/33641033
https://pubmed.ncbi.nlm.nih.gov/33641033
Autor:
Ali H. Pakiari, Maryam Salarhaji
Publikováno v:
Journal of Molecular Graphics and Modelling. 85:294-303
In the present research titanium clusters, Tin (n = 2–6), are studied to highlight their tendency to present nano-particle-type properties as their size grows. Electronic and geometrical structures of clusters and cluster-ligands complexes are obta
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f65506f55ec80bc728ca1d03aabb73a2
https://doi.org/10.1016/j.jmgm.2018.09.007
https://doi.org/10.1016/j.jmgm.2018.09.007
Publikováno v:
Computational and Theoretical Chemistry. :18-28
This work uses the nonrelativistic and scalar-relativistic second-order Douglas-Kroll-Hess (DKH2) Hamiltonians together with the all-electron basis sets to determine the structures, stabilities and electronic properties of the small neutral gold clus
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4e35349744d2987f6694f2eefaff3cdc
https://doi.org/10.1016/j.comptc.2018.05.009
https://doi.org/10.1016/j.comptc.2018.05.009
Autor:
Ali H. Pakiari, Saba Shariati
Publikováno v:
Computational and Theoretical Chemistry. 1099:92-101
In the present research, CO adsorption on alkali pre-adsorbed copper clusters [CunAMm clusters (m + n ⩽ 7, m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::09a70dbca84e1ddf959f987eea7e2430
https://doi.org/10.1016/j.comptc.2016.11.015
https://doi.org/10.1016/j.comptc.2016.11.015
Autor:
Ali H. Pakiari, Saba Shariati
Publikováno v:
Computational and Theoretical Chemistry. 1084:169-178
The present research is divided into two parts: first, detailed analysis of geometry and electronic structure of small naked clusters Crn (n = 2–5) as nanoparticles have been investigated. According to our results, dimer-growth character is suggest
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b5fca2b70501a5d306d24b5bc9880a80
https://doi.org/10.1016/j.comptc.2016.03.032
https://doi.org/10.1016/j.comptc.2016.03.032
Autor:
Ali H. Pakiari, Farideh Pahlavan
Publikováno v:
Journal of Molecular Graphics and Modelling. 66:58-66
This work explores how electronic perturbations induced by chlorine atoms can enhance the activity of iron toward ethylene. The metal clusters include Fen (n=2-4), in which each adatom (Cl) has an inclination to be adsorbed at the bridge site with el
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cf680b0fc17512a29c33e0b3d82944ac
https://doi.org/10.1016/j.jmgm.2016.03.009
https://doi.org/10.1016/j.jmgm.2016.03.009
Autor:
Ali H. Pakiari, Mohammad Manassir
Publikováno v:
Journal of Molecular Graphics and Modelling. 99:107643
In the present work, the total non-Lewis structure (TNLS) is introduced for describing the stability and reactivity of linear and angular polyacenes. TNLS of a molecule is derived from the natural bond orbital theory representing the antibonding orbi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9d0dc5d2c84175b3c6d7cd32b64a01e8
https://doi.org/10.1016/j.jmgm.2020.107643
https://doi.org/10.1016/j.jmgm.2020.107643