Sensor behavior of transition-metals (X= Ag, Au, Pd, and Pt) doped Zn11-X-O12 nanostructured materials for the detection of serotonin
Biochemically derived monoamine as serotonin is usually life threatening if found in excess
amount in the human body, this is often caused by the excessive use of serotonergic drugs …
amount in the human body, this is often caused by the excessive use of serotonergic drugs …
[HTML][HTML] Penicillamine functionalized B12N12 and B12CaN12 nanocages act as potential inhibitors of proinflammatory cytokines: A combined DFT analysis, ADMET …
Y Cao, A Khan, H Balakheyli, ANK Lup… - Arabian Journal of …, 2021 - Elsevier
The adsorption of penicillamine (PCA) on pure B 12 N 12 and B 12 CaN 12 nanocages in
aqueous and chloroform solvents has been evaluated using density functional theory (DFT) …
aqueous and chloroform solvents has been evaluated using density functional theory (DFT) …
Tetracycline encapsulated in Au nanoparticle-decorated ZnO nanohybrids for enhanced antibacterial activity
Bacterial infections instigated by antibiotic-resistant bacteria are considered perilous health
threats in today's world due to their fast-increasing nature and the fewer availability of new …
threats in today's world due to their fast-increasing nature and the fewer availability of new …
Mg12O12 and Be12O12 Nanocages as Sorbents and Sensors for H2S and SO2 Gases: A Theoretical Approach
Theoretical calculations based on the Density Functional Theory (DFT) have been
performed to investigate the interaction of H2S as well SO2 gaseous molecules at the …
performed to investigate the interaction of H2S as well SO2 gaseous molecules at the …
[HTML][HTML] DFT and TD-DFT studies of halogens adsorption on cobalt-doped porphyrin: Effect of the external electric field
Abstract DFT and TD-DFT calculations are employed to examine the adsorption of halogen
atoms (F, Cl, and Br) and molecules (F 2, Cl 2, and Br 2) on cobalt-doped porphyrin (CoP) …
atoms (F, Cl, and Br) and molecules (F 2, Cl 2, and Br 2) on cobalt-doped porphyrin (CoP) …
DFT and TD-DFT calculations for electronic, magnetic, and optical characteristics of the 3d transition metal complexes for hexaazabipyH2
The electronic, magnetic, and optical characteristics of hexaazabipyH2 molecule (HA) and
the 3d transition metal complexes for hexaazabipyH2 (TMHA) are investigated utilizing DFT …
the 3d transition metal complexes for hexaazabipyH2 (TMHA) are investigated utilizing DFT …
M-Encapsulated Be12O12 Nano-Cage (M = K, Mn, or Cu) for CH2O Sensing Applications: A Theoretical Study
DFT and TD-DFT studies of B3LYP/6–31 g (d, p) with the D2 version of Grimme's dispersion
are used to examine the adsorption of a CH2O molecule on Be12O12 and MBe12O12 nano …
are used to examine the adsorption of a CH2O molecule on Be12O12 and MBe12O12 nano …
Potential use of wollastonite as a filler in UF resin based medium-density fiberboard (MDF)
Urea-formaldehyde (UF) resins are primary petroleum-based, increasing their potential
environmental footprint. Identifying additives to reduce the total amount of resin needed …
environmental footprint. Identifying additives to reduce the total amount of resin needed …
The impact of an external electric field on methanol adsorption on XB11N12 (X= B, Co, Ni) nano-cages: A DFT and TD-DFT study
Abstract DFT-D3 and TD-DFT calculations at B3LYP/6–311+ g (d) level of theory are
employed to study the influence of the TM (Co and Ni) doping, the adsorption of CH 3 OH …
employed to study the influence of the TM (Co and Ni) doping, the adsorption of CH 3 OH …
Beryllium oxide nano-cage as sorbent and sensor for formaldehyde gas: DFT-D3 calculations
This work introduces DFT-D3 calculations to investigate the adsorption properties of The CH
2 O molecule on the Be 12 O 12 nano-cage. The DFT-D3 calculations are performed using …
2 O molecule on the Be 12 O 12 nano-cage. The DFT-D3 calculations are performed using …