Theoretical chemistry is a branch of chemistry which develops theoretical generalisations that are part of the arsenal of modern chemistry, theoretical chemistry links fields such as chemistry, physics, materials science and biology. It also encompasses any application of mathematical and computational techniques to problems and systems of chemical and related interest.
Theoretical chemistry is that the examination of the structural & dynamic properties of molecules and molecular materials using the tools of quantum chemistry, equilibrium and nonequilibrium physics and dynamics. Molecular orbital calculations applied to organic and inorganic molecules, solids and surfaces have illuminated profound connections between inorganic and chemistry and physics .
Statistical mechanical studies of phase transitions, critical phenomena, and interfaces are yielding a fundamental understanding of porous media, microemulsions and polymer solutions. Investigations of energy flow in vibrationally excited molecules contribute to a microscopic understanding of chemical reactivity. Important advances have been made in predicting the structure and dynamics of biomolecules, simulating and interpreting spectroscopic lineshapes, assessing traditional models of chemical kinetics and predicting chemical reactivity by ab initio methods.