The interplay between theory and experiments is important in modern chemical research. The emphasis in theoretical chemistry is on ab initio quantum chemistry calculations, density functional theory, computer-aided molecular modeling, molecular dynamics simulation, protein folding mechanism, and nonlinear interaction of light with matter. Theory provides the structures, energetics, dynamics, and interactions involved in chemical reactions, which corroborate experiments. Currently, theoretical chemistry is applied to the design of super-functional molecular devices; the fine-tuning of optical and electronic properties of nano-particles, self-assembled aggregates, and semiconductor quantum dots; the elucidation of dynamic equilibrium processes involved in the solvation of triple ions; and molecular reaction dynamics in condensed phases.

Taiha Joo, Kwang S. Kim, Seung Koo Shin