Yttrium-and zirconium-decorated Mg 12 O 12–X (X= Y, Zr) nanoclusters as sensors for diazomethane (CH 2 N 2) gas
Diazomethane (CH2N2) presents a notable hazard as a respiratory irritant, resulting in
various adverse effects upon exposure. Consequently, there has been increasing concern in …
various adverse effects upon exposure. Consequently, there has been increasing concern in …
Influence of anionic species on the molecular structure, nature of bonding, reactivity, and stability of ionic liquids-based on 1-butyl-3-methylimidazolium
The unique physicochemical properties of ionic liquids (ILs) have positioned them as a
significant class of solvents, making them a subject of considerable interest. In this …
significant class of solvents, making them a subject of considerable interest. In this …
Modeling of pristine, Ir-and Au-decorated C60 fullerenes as sensors for detection of Hydroxyurea and Nitrosourea drugs
GJ Ogunwale, H Louis, TE Gber… - Journal of Environmental …, 2022 - Elsevier
Even though Hydroxyurea (HU) and Nitrosourea (NU) are well known drugs efficient for
chemotherapy, the drugs' misuse and/or release of trace levels of un-metabolized drugs into …
chemotherapy, the drugs' misuse and/or release of trace levels of un-metabolized drugs into …
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
F Mollaamin, M Monajjemi - Journal of Molecular Modeling, 2023 - Springer
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 …
Adsorption properties of metal functionalized fullerene (C59Au, C59Hf, C59Ag, and C59Ir) nanoclusters for application as a biosensor for hydroxyurea (HXU) …
This theoretical study was conducted to evaluate the efficiency of fullerene C60 and its metal
functionalized nano clusters (C59Au, C59Hf, C59Ag and C59Ir) as a sensor for hydroxyurea …
functionalized nano clusters (C59Au, C59Hf, C59Ag and C59Ir) as a sensor for hydroxyurea …
Modeling of magnesium-decorated graphene quantum dot nanostructure for trapping AsH 3, PH 3 and NH 3 gases
EC Agwamba, H Louis, PO Olagoke, TE Gber… - RSC …, 2023 - pubs.rsc.org
A magnesium-decorated graphene quantum dot (C24H12-Mg) surface has been examined
theoretically using density functional theory (DFT) computations at the ωB97XD/6-311++ G …
theoretically using density functional theory (DFT) computations at the ωB97XD/6-311++ G …
Design of new bithieno thiophene (BTTI) central core-based small molecules as efficient hole transport materials for perovskite solar cells and donor materials for …
This present study focuses on designing five bithienothiophene (BTTI) central core-based
small molecules (MPA-BTTI-A1-MPA-BTTI-A5) in exploring the optoelectronic properties to …
small molecules (MPA-BTTI-A1-MPA-BTTI-A5) in exploring the optoelectronic properties to …
Computational design and molecular modeling of the interaction of nicotinic acid hydrazide nickel-based complexes with H 2 S gas
The application of nickel complexes of nicotinic acid hydrazide ligand as a potential gas-
sensor and adsorbent material for H2S gas was examined using appropriate density …
sensor and adsorbent material for H2S gas was examined using appropriate density …
Modeling of Cu, Ag, and Au-decorated Al12Se12 nanostructured as sensor materials for trapping of chlorpyrifos insecticide
Although Chlorpyrifos which is also called chlorpyrifos ethyl an organophosphate
insecticide, acaricide and miticide has been reported to have been primarily use in the …
insecticide, acaricide and miticide has been reported to have been primarily use in the …
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 …