Topics: Theoretical Chemistry

Theoretical Chemistry

Theoretical chemistry is the examination of the structural and dynamic properties of molecules and molecular materials using the tools of quantum chemistry, equilibrium and nonequilibrium statistical mechanics, and dynamics. It seeks to provide explanations to chemical and physical observations. Theoretical chemistry includes the fundamental laws of physics Coulomb's law, Kinetic energy, Potential energy, the Virial Theorem, Planck's Law, Pauli exclusion principle and many others to explain but also predict chemical observed phenomena.

In order to explain an observation one has to choose the "appropriate level of theory". For example, some theoretical methods (DFT) may not be appropriate to solve magnetic coupling or electron transitions properties. Instead, there are reports like Multireference configuration interaction (MRCI), which accurately and thoroughly explain the observed phenomena by means of the fundamental interactions.

Major components include quantum chemistry, the application of quantum mechanics to the understanding of valence, molecular dynamics, statistical thermodynamics and theories of electrolyte solutions, reaction networks, polymerization, catalysis, molecular magnetism and spectroscopy.