B.E. (Artificial Intelligence and Data Science) Introduction to Computational Chemistry Syllabus - Mumbai University
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
Module I: Introduction to Computational Chemistry 4 hours
- A) Definition and scope B) Importance in modern chemical research C) Computational investigations
Module II: Tools of Computational Chemistry 4 hours
- A) Molecular Mechanics B) Ab initio Calculations C) Semi Empirical methods D) Density Functional Theory E) Molecular dynamics
Module III: Basics of Quantum mechanics 4 hours
- A) Fundamental concepts: particles, waves, and quantization B) Schrödinger equation and its significance
- C) Simple systems: particle in a box, hydrogen atom
Module IV: Molecular mechanics 4 hours
- A) Force fields: definition and components B) Potential energy surfaces and molecular modeling C) Applications of molecular mechanics in predicting molecular properties
Module V: Molecular Structure and Bonding 4 hours
- A) Atomic orbitals and electron configuration B) Molecular orbitals: formation and significance C) Bonding theories: Valence Bond Theory (VBT) and Molecular Orbital Theory (MOT)
Module VI: Computational Methods in Quantum Chemistry 4 hours
- A) Introduction to Hartree-Fock method B) Basis sets and their importance
Recommended Books
- 1 "Introduction to Computational Chemistry" by Frank Jensen, John Wiley & Sons, Ltd
- 2 "Essentials of Computational Chemistry: Theories and Models" by Christopher J. Cramer, John Wiley & Sons, Ltd
- 3 Computational Chemistry, David C. Young, John Wiley & Sons, Inc, Publication
Online References
- Sr. No. Website Name
- 1 MIT OpenCourseWare: Computational Chemistry
- 2 Khan Academy: Basic Quantum Mechanics
- 3 https://www.sciencedirect.com/topics/chemistry/computational-chemistry#:~:text=Computational%20chemistry%20is%20a%20branch,properties%2 0of%20 molecules%20%5B43%5D
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.