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COMPUTATIONAL QUANTUM MECHANICS OF MOLECULAR AND EXTENDED SYSTEMS

Description

The theoretical frameworks of Hartree-Fock concept and density purposeful concept are introduced on this course as approximate strategies to unravel the many-electron drawback. A wide range of methods to include electron correlation are mentioned. The applying of those strategies to calculate the reactivity and spectroscopic properties of chemical methods, along with the thermodynamics and kinetics of chemical processes, is emphasised. This course additionally focuses on innovative strategies to pattern complicated hypersurfaces, for reactions in liquids, catalysts and organic methods.


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