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 non-equilibrium statistical mechanics and dynamics. Theoretical chemistry seeks to provide theories and explanations for chemical observations whilst also posing questions to be answered by future experiments. Playing a key role in physical chemistry, it uses the laws of physics to predict molecular structure, dynamics, bonding, reactivity, physical properties and spectroscopic response.

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