B.E. (Artificial Intelligence and Data Science) Introduction to Computational Chemistry Lab Syllabus - Mumbai University 2026
This is the FY BE AI and DS syllabus under NEP 2020, in force from the academic year 2024-25. The third and fourth years of this degree are still taught on the earlier CBCS REV-2019 'C' Scheme, because the University has published no NEP syllabus for Semesters V to VIII of any engineering branch.
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Syllabus for Introduction to Computational Chemistry Lab
List of Experiments.
- 01 Introduction to key software packages (e.g., Gaussian, GAMESS) 1 LO1
- 02 Setting up and running basic calculations 1 LO2
- 03 Interpreting output files 1 LO3
- 04 Fundamentals of Molecular interaction 1 LO4
- 05 Fundamentals of Chemical reaction 1 LO5
- 06 Prediction of molecular structure 1 LO6 Sr No List of Assignments / Tutorials Hrs
- 01 Research and summarize three key applications of computational chemistry in different fields (e.g., drug design, material science, environmental chemistry). 2
- 02 Derive and explain the significance of the Schrödinger equation. 1
- 03 Define force fields and list their main components (bond stretching, angle bending, torsional interactions, non-bonded interactions). 1
- 04 Draw a simple PES for a diatomic molecule by hand or using a graphing software. Label the critical points (minima, maxima, saddle points). 1
- 05 Download and install a molecular visualization software (e.g., Avogadro, VMD). Use the software to build and optimize the geometry of a small organic molecule (e.g., ethanol).Take screenshots of the optimized structure and include them in a report. Describe the process you followed and discuss any changes in bond lengths or angles observed during optimization. 2
- 06 Follow a tutorial to perform a simple MD simulation of a water box using 2 online resources or an introductory MD software package.
Reproduced from the University of Mumbai syllabus for B.E. (Artificial Intelligence and Data Science), item 7.7 (R-A), under NEP 2020, in force from the academic year 2024-25. Wording, module numbering and hours are as printed in that syllabus.
The complete syllabus
This subject is cut from the University circular for its year. Open a document here if you want the whole thing rather than a single subject.