Computational Study of Sorbic Acid Drug Adsorption onto Coronene/Fullerene/Fullerene-Like X12Y12 (X = Al, B and Y = N, P) Nanocages: DFT and Molecular Docking Investigations

Experimental and DFT investigations of SERS Profile of a Bioactive Hydroxybenzamide Derivative

“…Soft molecules are those that have a small energy gap value, have low stability and strong reactivity. A hard molecule, on the other hand, is defined large energy gap, high stability, along low reactivity [31] . Figures 3 and 4 depict the simulated FMOs of BTB and BTB‐Ag 6 molecular systems.…”

“…A hard molecule, on the other hand, is defined large energy gap, high stability, along low reactivity. [31] Figures 3 and 4 depict the simulated FMOs of BTB and BTB-Ag 6 molecular systems. The FMO-assisted charac-teristics were also calculated (Table 1).…”

Theoretical Investigation of the Modeling of Indole –dichlormethane Hydrogen Bonding in Different Solvents

“…All the polarizability components are increasing order except for the rst order polarizability in the case of methanol solvent (Table 3). Hence complexation of IND increases the NLO activity [35][36][37].…”

“…All the polarizability components are increasing order except for the rst order polarizability in the case of methanol solvent (Table 3). Hence complexation of IND increases the NLO activity [35][36][37]. The IND charges, C2 and C5 decreases by an amount 0.02359 and 0.01944e while the H10 and H12 increases by 0.01403 and 0.01487e due to complexation with DC (table S1).…”

Deciphering the electrochemical sensing capability of novel Ga12As12 nanocluster towards chemical warfare phosgene gas: insights from DFT

“…19 They have been employed for 4-aminopyridine drug delivery and the adsorption of the sorbic acid drug using density functional theory. 34,35 According to the best of our literature investigation and knowledge, no specic investigations has been fully done regarding the sensing capability of the Ga 12 As 12 nanocluster for toxic chemical warfare agents because the detection of dangerous chemical warfare agents by a fast and accurate method is the need of current situation, which urged us to investigate the potential sensing of the Ga 12 As 12 nanocluster toward phosgene gas. For this purpose, the sensing and adsorption of phosgene gas with different orientations on different adsorption sites of Ga 12 As 12 nanocluster have been studied comprehensively by applying benchmark DFT and TD-DFT computations.…”