Transition metal (X = Mn, Fe, Co, Ni, Cu, Zn)-doped graphene as gas sensor for CO2 and NO2 detection: a molecular modeling framework by DFT perspective
Context In this research, CO2 and NO2 adsorption on doped nanographene (NG) sheets
with transition metals (Fe, Ni, Zn) and (Mn, Co, Cu), respectively, have been applied for …
with transition metals (Fe, Ni, Zn) and (Mn, Co, Cu), respectively, have been applied for …
Metals (Ga, In) decorated fullerenes as nanosensors for the adsorption of 2, 2-dichlorovinyldimethylphosphate agrochemical based pollutant
Owing to the fact that the use of 2, 2-dichlorovinyldimethylphosphate (DDVP) as an
agrochemical has become a matter of concern due to its persistence and potential harm to …
agrochemical has become a matter of concern due to its persistence and potential harm to …
Heteroatom (B, N, P, and S)-doped cyclodextrin as a hydroxyurea (HU) drug nanocarrier: a computational approach
LE Afahanam, H Louis, I Benjamin, TE Gber, IJ Ikot… - ACS …, 2023 - ACS Publications
Theoretical examination of hydroxyurea adsorption capabilities toward the cyclodextrin
surface for proper drug delivery systems was carried out utilizing DFT simulations. The study …
surface for proper drug delivery systems was carried out utilizing DFT simulations. The study …
Therapeutic Potential of B12N12-X (X = Au, Os, and Pt) Nanostructured as Effective Fluorouracil (5Fu) Drug Delivery Materials
In view of the research-substantiated comparative efficiency of nontoxic and bioavailable
nanomaterials synergic with human systems for drug delivery, this work was aimed at …
nanomaterials synergic with human systems for drug delivery, this work was aimed at …
[HTML][HTML] Multidimensional insight into the corrosion mitigation of clonazepam drug molecule on mild steel in chloride environment: empirical and computer simulation …
In recent years, the use of drugs-based compounds to inhibit mild steel corrosion has grown
significantly. Clonazepam stands out among other drug based compounds employed as …
significantly. Clonazepam stands out among other drug based compounds employed as …
[HTML][HTML] The drug delivery of methimazole through the sensing function assessments of BeO fullerene-like particles: DFT study
Due to importance of develo** insights into the related issues of drug delivery processes,
the beryllium oxide fullerene-like particles were investigated in this work the in the original …
the beryllium oxide fullerene-like particles were investigated in this work the in the original …
Functionalized (–HCO,–OH,–NH2) Iridium-doped graphene (Ir@ Gp) nanomaterials for enhanced delivery of Piroxicam: Insights from quantum chemical calculations
Delivery of piroxicam into the body has been associated with various health complications,
such as gastrointestinal problems, cardiovascular problems, renal problems, injection site …
such as gastrointestinal problems, cardiovascular problems, renal problems, injection site …
Gas-Phase Interaction of CO, CO2, H2S, NH3, NO, NO2, and SO2 with Zn12O12 and Zn24 Atomic Clusters
M Doust Mohammadi, H Louis, UG Chukwu… - ACS …, 2023 - ACS Publications
Atmospheric pollutants pose a high risk to human health, and therefore it is necessary to
capture and preferably remove them from ambient air. In this work, we investigate the …
capture and preferably remove them from ambient air. In this work, we investigate the …
Influence of alkaline-earth metals (B= Be, Mg, Ca) do** on the structural, electronic, optoelectronic, thermodynamic, and core-level spectroscopic studies of CsBCl3 …
In this study, we employed first-principles density functional theory (DFT) to study the
physical properties of the cubic alkali halide perovskite ABX3 (where A= Cs, B= Be, Mg, Ca …
physical properties of the cubic alkali halide perovskite ABX3 (where A= Cs, B= Be, Mg, Ca …
Single and binary heavy metal adsorption using alginic acid structure: Experimental and density functional theory investigations
The adsorption of Cd 2+ and Co 2+ using alginic acid (AA) was performed by density
functional theory (DFT) calculations. To validate the theoretical findings, Cd 2+ and Co 2+ …
functional theory (DFT) calculations. To validate the theoretical findings, Cd 2+ and Co 2+ …