Zobrazeno 1 - 9
of 9
pro vyhledávání: '"Narjes Hajali"'
Publikováno v:
Main Group Chemistry. 21:681-696
A detailed kinetic study on the tautomerization reactions of barbituric acid (BA) at elevated temperatures from 270 K up to 1000 K was performed in this work. The B3LYP/6-311 + G(3df,2p) density functional theory (DFT) calculations were performed to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1e3000274c5bcae6a5eb1c1c806efd57
https://doi.org/10.3233/mgc-210169
https://doi.org/10.3233/mgc-210169
Publikováno v:
Main Group Chemistry. 21:145-155
Formations of bimolecular barbituric acid (BA) complexes through hydrogen-bonding (HB) interactions were investigated in this work. BA has been known as a starting compound of pharmaceutical compounds developments, in which the molecular and atomic f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ad5629d0461f1a845161167d18a683f8
https://doi.org/10.3233/mgc-210102
https://doi.org/10.3233/mgc-210102
Publikováno v:
Main Group Chemistry. 21:263-270
This work was performed by the importance of exploring possible medications for COVID-19 pandemic. In this regard, cytidine (Cyd) derivatives were investigated to reach a point to see their benefit of employing for the purpose. Each of halogenated mo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c17d72a3f174525c0aac2e73c0536569
https://doi.org/10.3233/mgc-210134
https://doi.org/10.3233/mgc-210134
Publikováno v:
Inorganic Chemistry Communications. 141:109558
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8663129e3ca24c0b2315212bf7a49712
https://doi.org/10.1016/j.inoche.2022.109558
https://doi.org/10.1016/j.inoche.2022.109558
Publikováno v:
Journal of Molecular Modeling. 27
The density functional theory (DFT) was used to examine the electronic reactivity and sensitivity of a pristine, Si, and Al-doped fullerene C70 with AM drug. AM drug has been shown to be physically absorbed by its N-head on the pristine C70 with an a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5f7df68e20029862a673747da9bc33ef
https://doi.org/10.1007/s00894-021-04788-z
https://doi.org/10.1007/s00894-021-04788-z
Publikováno v:
Journal of molecular modeling. 27(6)
The density functional theory (DFT) was used to examine the electronic reactivity and sensitivity of a pristine, Si, and Al-doped fullerene C
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::397c9513b34eed411ed9fa8251c0b617
https://pubmed.ncbi.nlm.nih.gov/33991237
https://pubmed.ncbi.nlm.nih.gov/33991237
Publikováno v:
Computational and Theoretical Chemistry. 1204:113401
The advantage of employing a model of iron (Fe)-doped carbon-20 fullerene cage (C) for delivery of tioguanine (TG) anticancer drug was investigated in this work by performing density functional theory (DFT) calculations. The models were optimized and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::943696f1254f2638b86c49538cc543e8
https://doi.org/10.1016/j.comptc.2021.113401
https://doi.org/10.1016/j.comptc.2021.113401
Publikováno v:
Computational and Theoretical Chemistry. 1202:113308
6-Thioguanine (6TG) was investigated in this work for chelating iron (Fe) by assistance of sulfur (S) atom through density functional theory (DFT) calculations. 6TG was first participated in Fe-chelation process to form S1 and S2 models by help of ni
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::11210c2b4ab74958d207288d56a5e080
https://doi.org/10.1016/j.comptc.2021.113308
https://doi.org/10.1016/j.comptc.2021.113308
Autor:
Kavosh Majlesi, Narjes Hajali
Publikováno v:
Journal of Solution Chemistry. 41:1889-1905
The results of this research give ionic strength dependence patterns for the complexation of tungsten(VI) with methyliminodiacetic acid at T = 298 K. The formation data reported in this work were obtained at different ionic strengths (0.1 < I/mol·dm
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::79f2e30508b61d584eebd75856a1af0c
https://doi.org/10.1007/s10953-012-9910-8
https://doi.org/10.1007/s10953-012-9910-8