HOMO-LUMO photosensitization analyses of coronene-cytosine complexes
M Mirzaei, AH Rasouli, A Saedi - Main Group Chemistry, 2021 - content.iospress.com
Photosensitization analyses of models of (–HC= CH–) n assisted coronene-cytosine
complexes assigned by Cor-n-Cyt; n varying by 0, 1, 2, and 3, were investigated in this work …
complexes assigned by Cor-n-Cyt; n varying by 0, 1, 2, and 3, were investigated in this work …
On the evaluation of hydrogen evolution reaction performance of metal-nitrogen-doped carbon electrocatalysts using machine learning technique
A Baghban, S Habibzadeh, F Zokaee Ashtiani - Scientific Reports, 2021 - nature.com
Single-atom catalysts (SACs) introduce as a promising category of electrocatalysts,
especially in the water-splitting process. Recent studies have exhibited that nitrogen-doped …
especially in the water-splitting process. Recent studies have exhibited that nitrogen-doped …
Investigating a promising iron-doped graphene sensor for SO 2 gas: DFT calculations and QTAIM analysis
L Haoyu, R Karimi - Main Group Chemistry, 2022 - content.iospress.com
Examination of a promising iron-doped graphene (FG) sensor for the sulfur oxide (SO 2)
toxic gas was done in this work at the molecular and atomic scales of density functional …
toxic gas was done in this work at the molecular and atomic scales of density functional …
Investigating drug delivery of 5-fluorouracil by assistance of an iron-modified graphene scaffold: Computational studies
MHK Attar Kar, M Yousefi - Main Group Chemistry, 2022 - content.iospress.com
This computational work was performed to investigate drug delivery of 5-fluorouracil (FU)
anti-cancer by assistance of an iron (Fe)-modified graphene (G) scaffold. The models were …
anti-cancer by assistance of an iron (Fe)-modified graphene (G) scaffold. The models were …
Ultrasonic Clusterization Process to Prepare [(NNCO)6Co4Cl2] as a Novel Double-Open-Co4O6 Cubane Cluster: SXRD Interactions, DFT, Physicochemical …
A novel double-open-cubane (NNCO) 6Co4Cl2 cluster with a Co4O6 core was made
available under aqua-ultrasonic open atmosphere conditions for the first time. The ultrasonic …
available under aqua-ultrasonic open atmosphere conditions for the first time. The ultrasonic …
DFT investigation of BN, AlN, and SiC fullerene sensors for arsine gas detection and removal
Quantum chemical density functional theory (DFT) calculations were performed to
investigate the adsorption of arsine (AsH3) gaseous substance at the surface of …
investigate the adsorption of arsine (AsH3) gaseous substance at the surface of …
Structural analysis of an iron-assisted carbon monolayer for delivery of 2-thiouracil
AA Pari, M Yousefi, S Samadi… - Main Group …, 2021 - content.iospress.com
An idea of employing an iron-assisted carbon (FeC) monolayer for delivery of 2-thiouracil
(2TU) was examined in this work by analyzing structural features for singular and …
(2TU) was examined in this work by analyzing structural features for singular and …
Interactions between favipiravir and a BNC cage towards drug delivery applications
AA Pari, M Yousefi - Structural Chemistry, 2022 - Springer
Electronic structure analysis of bimolecular formation of favipiravir (Fav) and a
representative model of boron-nitrogen-carbon (BNC) cage was performed in this work for …
representative model of boron-nitrogen-carbon (BNC) cage was performed in this work for …
Coronene surface for delivery of Favipiravir: Computational approach
Delivery of pharmaceutical compounds has been always an important issue to be solved by
appropriate methodologies. In this regard, coronene surface was investigated in this work for …
appropriate methodologies. In this regard, coronene surface was investigated in this work for …
Investigating fullerene-oxide nanostructure as an adsorbent of ammonia: Complexation efficiency by density functional theory
A model of OC20 fullerene-oxide (FO) was investigated in this work for adsorbing the
ammonia (NH3) substance by the hypothesis of formations of bimolecular complexes of the …
ammonia (NH3) substance by the hypothesis of formations of bimolecular complexes of the …