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Computational Chemistry helps in the design and characterisation of new compounds and materials, and helps other researchers to extract useful knowledge from large amount of data. Computational Chemistry is also used to study the fundamental properties of atoms, molecules, and chemical reactions, using quantum mechanics and thermodynamics. It is now playing a significant role in studying various bimolecular processes which aids in drug designing. This course aims at providing a strong foundation on the computational quantum mechanics which will give the students a wider field of opportunities in higher studies in chemistry.

The value added course in “Computational Quantum Chemistry” is the second value added course from the department of chemistry. The first was on “Theory and problem solving in spectroscopy” and was successfully completed during 2019-2020.