Abstract
Computational chemistry can be used to describe molecular behavior. A large number of recent chemical researches have been performed by using theoretical study. In this article, investigation of supramolecules and nanomaterials by using the quantum chemistry calculations under the density functional theory has been presented. Structural properties, molecular orbitals, thermodynamics, activation energies and electronic properties of these molecules are reported.
Computational chemistry can be used to describe molecular behavior. A large number of recent chemical researches have been performed by using theoretical study. In this article, investigation of supramolecules and nanomaterials by using the quantum chemistry calculations under the density functional theory has been presented. Structural properties, molecular orbitals, thermodynamics, activation energies and electronic properties of these molecules are reported.
Keywords: Density functional theory, Nanomaterial, Supramolecular chemistry
