Adsorption behaviour of metronidazole drug molecule on the surface of hydrogenated graphene, boron nitride and boron carbide nanosheets in gaseous and …
In this present study, we have theoretically scrutinized the interaction mechanism of
Metronidazole drug on the surface of graphene, boron carbide and boron nitride nanosheets …
Metronidazole drug on the surface of graphene, boron carbide and boron nitride nanosheets …
[PDF][PDF] Corrosion inhibitive potentials of some amino acid derivatives of 1, 4-naphthoquinone–DFT calculations
Corrosion of metals occurs when they come in contact with air, hydrogen, and electricity from
the environment leading to loss of form, shape, strength, and durability. Also, other adverse …
the environment leading to loss of form, shape, strength, and durability. Also, other adverse …
Sensing of carbamazepine by AlN and BN nanoclusters in gas and solvent phases: DFT and TD-DFT calculation
MS Hoseininezhad-Namin, E Rahimpour… - Journal of Molecular …, 2022 - Elsevier
In the current study, density functional theory computations were used for the investigation of
the potential applications of boron nitride (BN) and aluminum nitride (AlN) nanoclusters in …
the potential applications of boron nitride (BN) and aluminum nitride (AlN) nanoclusters in …
[PDF][PDF] Isolation, characterization and in silico molecular docking studies of two terpenoids from Strychnos innocua Delile root bark for antibacterial properties
Terpenoids have found useful therapeutic applications in medicine [1]. While antidysentery,
antidiarrhea, antidiabetes, antihypertension, analgesic, anti-inflammatory, antibacterial …
antidiarrhea, antidiabetes, antihypertension, analgesic, anti-inflammatory, antibacterial …
DFT, molecular docking, and ADMET studies for the adsorption behavior and anti-inflammatory activity of thiazole by B12N12 and OH-B12N12 nanoclusters
F Pan, AT Jalil, F Alsaikhan, M Adil, AJ Kadhim… - Diamond and Related …, 2023 - Elsevier
To assess the interaction of thiazole (TZL) with the pure and hydroxyl-functionalized boron
nitride (OH-B 12 N 12) nanoclusters, we used density functional theory (DFT) and molecular …
nitride (OH-B 12 N 12) nanoclusters, we used density functional theory (DFT) and molecular …
Detection of sulfasalazine drug by pure and doped boron nitride nanoclusters in solvent and gas phases using the DFT and TD-DFT calculation
In this work, applications of pure and doped boron nitride (B 16 N 16, SiB 15 N 16, and AlB
15 N 16) nanoclusters to find an efficient sensor for sulfasalazine (SSZ) drug detection were …
15 N 16) nanoclusters to find an efficient sensor for sulfasalazine (SSZ) drug detection were …
First-principles investigation of Hydroxycarbamide anticancer drug delivery by X12N12 (X= B, Al, Ga) fullerene nanostructures: A DFT, NBO and QTAIM analysis
The group-III nitride fullerenes (B 12 N 12, Al 12 N 12 and Ga 12 N 12) are noncytotoxic and
chemically stabile for human and are the perfect carriers for the delivery of drugs. This …
chemically stabile for human and are the perfect carriers for the delivery of drugs. This …
A computational design of X24Y24 (X= B, Al, and Y= N, P) nanoclusters as effective drug carriers for metformin anticancer drug: A DFT insight
F Kamali, G Ebrahimzadeh-Rajaei, S Mohajeri… - Inorganic Chemistry …, 2022 - Elsevier
The present study aimed to investigate the adsorption of metformin (MF) drug on the boron
nitride (B 24 N 24), aluminum nitride (Al 24 N 24), aluminum phosphide (Al 24 P 24), and …
nitride (B 24 N 24), aluminum nitride (Al 24 N 24), aluminum phosphide (Al 24 P 24), and …
DFT study of SCN− adsorption effect on structural and electronic properties of Si12C12 fullerenes
F Li, F Fathdal, G Abd, JMA Sulaiman… - Diamond and Related …, 2023 - Elsevier
Utilizing density functional theory (DFT) calculations, the adsorption characteristics and
electronic structure of thiocyanate anion (SCN−) through nitrogen and sulfur heads upon the …
electronic structure of thiocyanate anion (SCN−) through nitrogen and sulfur heads upon the …
Silicon Carbide and Its Germanium Dopant Nanocluster Derivatives as Sensors for Chloropicrin: Perception from Density Functional Theory and Monte-Carlo MD …
EC Agwamba, K Chukwuemeka, H Louis, GA Okon… - Silicon, 2024 - Springer
Pivotal to this research is the computational investigation of the nanosensing
resourcefulness of silicon carbide, Si12C12 nanocage for the adsorption and detection of …
resourcefulness of silicon carbide, Si12C12 nanocage for the adsorption and detection of …