Role of graphene in scavenging methyl cations: a DFT study.

Baharul Islam LaskarAbhishek Kumar MishraPradeep Kumar Shukla

Published in: Journal of molecular modeling (2023)

ion(s) and graphene was estimated using Bader charge analysis. The implicit solvation model (SCCS) was used to estimate the solvent effect of aqueous media. All the calculations were performed using QUANTUM ESPRESSO package.

Keyphrases

ionic liquid
molecular dynamics
density functional theory
room temperature
molecular dynamics simulations
carbon nanotubes
solar cells
walled carbon nanotubes
quantum dots