Density functional theory assessments of an iron-doped graphene platform towards the hydrea anticancer drug delivery
Customizing an iron-enhanced graphene (FEGR) platform for the drug delivery of hydrea
(HYD) anticancer was investigated in this work along with density functional theory (DFT) …
(HYD) anticancer was investigated in this work along with density functional theory (DFT) …
Structural, elastic, electronic, and optical properties of lead-free halide double perovskites Cs2BꞌBꞌꞌBr6 (BꞌBꞌꞌ: BeMg, CdBe, CdGe, GeMg, GeZn, MgZn): Ab …
Context In our study, we theoretically investigated the structural, elastic, electronic, and
optical characteristics of halide double perovskites (DPs) Cs2B'B''Br6 (B'B'': BeMg, CdBe …
optical characteristics of halide double perovskites (DPs) Cs2B'B''Br6 (B'B'': BeMg, CdBe …
First-principles screening of XSbF3 (X= Ba and Ra) fluoroperovskites: an insight into structural, optoelectronic and thermal properties
This work presents a computational study of the physical properties such as structural,
electronic, optical and thermal properties of XSbF 3 (X= Ba and Ra) fluoroperovskites. The …
electronic, optical and thermal properties of XSbF 3 (X= Ba and Ra) fluoroperovskites. The …
Structural and electronic assessments of Thiamazole adsorption on the transition metal doped fullerenes as a potential smart drug delivery platform
Adsorption of Thiamazole (TZOL, a medication to treat hyperthyroidism) on the transition
metal (TM) doped fullerenes (MF) is investigated to gain insight into the potential …
metal (TM) doped fullerenes (MF) is investigated to gain insight into the potential …
Electronic, structure, mechanical, optical, and thermodynamic properties of double perovskite oxides Ba2ScAsO6 and Ba2ScSbO6: A first-principles study
Q Dai, QQ Liang, TY Tang, HX Gao, SQ Wu… - Journal of Physics and …, 2024 - Elsevier
The physical properties of Ba 2 ScXO 6 (X= As, Sb) have been studied using first-principles
calculations. The research findings indicate that Ba 2 ScXO 6 (X= As, Sb) has negative …
calculations. The research findings indicate that Ba 2 ScXO 6 (X= As, Sb) has negative …
Density functional theory analyses of an iron-doped nanocage for the adsorption of allopurinol drug towards the development of novel carriers
An iron-doped nanocage (FeC 22) was assessed in this work based on density functional
theory (DFT) calculations to work as a carrier of allopurinol (ALP) drug during its adsorption …
theory (DFT) calculations to work as a carrier of allopurinol (ALP) drug during its adsorption …
Crystal structure, stability, and transport properties of Li2BeAl and Li2BeGa Heusler alloys: a DFT study
S Mahmoudi, MM Golzan, E Nemati-Kande - Scientific Reports, 2024 - nature.com
In this study, the structural, elastic, electronic, and thermoelectric properties of full Li2BeAl
and Li2BeGa Heusler alloys were explored using density functional and the Boltzmann …
and Li2BeGa Heusler alloys were explored using density functional and the Boltzmann …
[HTML][HTML] First-principles calculations to investigate the elastic, electronic, dynamical, and optical properties of cubic ZrCoAs half-Heusler semiconductor for photovoltaic …
The electronic, mechanical, elastic, dynamical, and optical properties of the ZrCoAs half-
Heusler compound have been systematically investigated using the plane wave self …
Heusler compound have been systematically investigated using the plane wave self …
An enhanced adsorption of paracetamol drug using the iron-encapsulated boron carbide nanocage: DFT outlook
MJ Saadh, MN Abdulraheem, HH Ahmed… - Computational and …, 2024 - Elsevier
By various importance of paracetamol (PMOL) drug adsorption from environmental issues to
drug overdose abasement, the current work was done to recognize the capability of an iron …
drug overdose abasement, the current work was done to recognize the capability of an iron …
Density functional theory based analyses of beryllium oxide fullerene assisted adsorptions of ammonia, phosphine, and arsine toxic gases towards sensing and …
CY Hsu, MJ Saadh, AG Taki, SK Mohammed… - Colloids and Surfaces A …, 2024 - Elsevier
The gas sensing and removal prospective was investigated in the current work to analyze a
beryllium oxide (BeO) fullerene for the adsorptions of ammonia (NH 3), phosphine (PH 3) …
beryllium oxide (BeO) fullerene for the adsorptions of ammonia (NH 3), phosphine (PH 3) …