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Course Detail

Course Name Applied Computations (Lab) ((For Minor in Chemical Computing))
Course Code 25CHY386
Program B.Sc. (Hons) in Chemistry
Credits 4
Campus Amritapuri , Coimbatore

Syllabus

Expt 1. Geometry Optimization and Vibrational Analysis (Gaussian)Expt 2. Analysis and Visualization of computed output (Gaussview)Expt 3. Interaction and correlation Diagrams from Extended Huckel calculations (CACAO/YaeHMOP/Avogadro)fExpt 4. Geometry Optimization and phonon calculations of Periodic Networks (Materials Studio)Expt 5. Analysis of Bands, DOS and COOP (YaeHMOP/Avogadro)fExpt 6. Molecular Dynamics SimulationsExpt 7. Docking Studies

Text Books / References

References:1.Ira N. Levin, Quantum Chemistry, 6th Edition, Prentice-Hall, 20082. Frank Jensen, Introduction to Computational Chemistry, 2nd edition, Wiley, 20133. John P. Lowe, K. Peterson, Quantum Chemistry, 3rd edition, Elsevier Science, 20114. Donald A. McQuarrie, Quantum Chemistry, Viva Books2016.5. Szabo & Ostlund, Modern Quantum Chemistry, Dover Publications

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