Journal of molecular graphics & modellingDensity Functional TheoryNitrilesAdsorptionGraphiteModels
DFT study the application of carbon nitride monolayer with graphenylene networks for sensing of carmustine drug.
Ali B M Ali, Ammar Yasir Ahmed, G Padma Priya, Subhashree Ray, Pal Amrita, Renu Sharma, Sulton Usanov, Doniyor Jumanazarov, Bekzod Madaminov, P D Jangir, Safia Obaidur Rab
Published: 202610.1016/j.jmgm.2025.109194
Abstract
In this study, the sensor performance of a graphenylene-like carbon nitride (GPY-CN) monolayer toward the drug Carmustine (CM) was systematically investigated using first-principles calculations. Key properties inclusive of density of states (DOS), c…
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