Computational Insights of Dimensional Organic Materials

Computational modeling is a rapidly growing approach investigating the geometric structure, electronic properties, and applications of both organic and inorganic materials beyond the limits of the experimental techniques and complementing experimental results by providing insights at the atomic level. In this chapter, the fundamental computational approaches, including ab initio methods, density functional theory, molecular dynamics, and Monte Carlo methods employed to describe dimensional organic materials, including zero-dimensional (clusters, fullerenes, cages), one-dimensional (carbon nanotubes), two-dimensional (graphene, its derivatives, and layered covalent organic frameworks (COFs)) and three-dimensional COFs are discussed. The aim of this contribution is to provide a brief understanding and motivation to researchers who may benefit from computational modeling techniques and subsequently apply similar strategies in order to study the fundamental properties of such organic materials at the atomistic scale, especially for those interested in the design of new hypothetical organic materials and exploration of their novel properties.