Theoretical investigation of emodin conjugated doped B12N12 nanocage by means of DFT, QTAIM and PCM analysis
Siraj Ud Daula Shamim, Md. Helal Miah, Md. Rakib Hossain, Md. Mehade Hasan, Md. Kamal Hossain, Md. Rakib Hossain, Farid Ahmed
Topics & Concepts
NanocagesHOMO/LUMOChemistryDopingDensity functional theoryReactivity (psychology)Conjugated systemComputational chemistrySolventMoleculeMaterials scienceNanotechnologyOrganic chemistryPolymerAlternative medicineCatalysisPathologyMedicineOptoelectronicsBoron and Carbon Nanomaterials ResearchGraphene research and applicationsBoron Compounds in Chemistry