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Chemistry LibreTexts

Theoretical Chemistry

The advent of computers has revolutionized the approach toward understanding chemistry at a fundamental level far beyond what is capable with traditional pen and paper. Advanced Theoretical chemistry spans a wide range of theoretical and computational methods applied to chemical and biological systems including the development and application of quantum chemical and molecular mechanics simulation methods to diverse topics such as dynamic processes involved in the formation of nanomaterials; structures, dynamics and transport of ions through biological membranes; basic processes of electron-driven chemistry; biological electron and proton transfer processes; bonding and electronic structures of unusual inorganic and organic molecules; mechanisms of organic and organometallic reactions; and rational drug design.