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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 …
Modeling of pristine, Ir-and Au-decorated C60 fullerenes as sensors for detection of Hydroxyurea and Nitrosourea drugs
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 …
Density functional theory (DFT) computation of pristine and metal-doped MC59 (M= Au, Hf, Hg, Ir) fullerenes as nitrosourea drug delivery systems
In recent times, C 60 fullerene and its derivatives have drawn increasing attention in
nanomedicine due to their bioavailability and low toxicity. Herein, we investigated the …
nanomedicine due to their bioavailability and low toxicity. Herein, we investigated the …
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 …
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 …
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 …
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 …
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 …
Modeling of magnesium-decorated graphene quantum dot nanostructure for trap** AsH 3, PH 3 and NH 3 gases
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 …