Theoretical study of chemisorption of cyanuric fluoride and S-triazine on the surface of Al-doped graphene

Surface adsorption of nitrosourea on pristine and doped (Al, Ga and In) boron nitride nanosheets as anticancer drug carriers: the DFT and COSMO insights

“…72 The enhancement of global hardness species the greater chemical stability of a structure which the decrease of the chemical reactivity. 73,74 There is an inverse relationship of global hardness with global soness. 75 Higher values of global soness with lower values of global hardness lead to higher chemical reactivity of the nanosheets with the NU drug.…”

Study on the surface interaction of Furan with X12Y12 (X = B, Al, and Y = N, P) semiconductors: DFT calculations

“…Recently, numerous theoretical reports have focused on different nanostructures to improve their geometries, electronic properties, or sensing capacity toward different analytes . Among them, nonmetal, semimetal, and metal included nanostructures have been used principally as adsorbent/sensor. As an example, we studied, by theory, the modification of graphene by decoration of platinum atom in its structure .…”

Exploring the adsorption ability with sensitivity and reactivity of C12–B6N6, C12–Al6N6, and B6N6–Al6N6 heteronanocages towards the cisplatin drug: a DFT, AIM, and COSMO analysis

“…If the value of the adsorption energy is greater than −0.8 eV then it is called chemisorption, while less than −0.6 eV is referred to as physisorption. 53 According to this definition, no chemisorption was observed for CP/C 24 complexes, all the adsorption energies of the four states exhibit physisorption. When cisplatin is inserted into the body environment, the main challenge, which the therapeutic of cisplatin meets is that the drug has to cross multiple biological barriers namely mouth mucosa, blood–brain barrier (BB), and gastrointestinal tract with the least generic accumulation.…”

“…The stability of the structure increases with increasing global hardness thereby leading to a substantial decrement in reactivity. 53 Another vital parameter is the electrophilicity index ( ω ) which defines the electrophilic behaviour of a compound. The electrophilicity index ( ω ) maintains an inversely proportional relationship with global hardness ( η ).…”