B.E. (Computer Engineering) Introduction to Computational Chemistry Syllabus - Mumbai University 2026
The University has moved this degree onto NEP 2020 one year at a time. The first and second years are NEP 2020 syllabi; the third and fourth years are still examined on the REV-2019 'C' Scheme, which is what the University sets for them this year.
Loading syllabus...
Syllabus for Introduction to Computational Chemistry
Module I: Introduction to Computational Chemistry
- A) Definition and scope
- B Importance in modern chemical research
- C Computational investigations
Module II: Tools of Computational Chemistry
- A) Molecular Mechanics
- B Ab initio Calculations
- C Semi Empirical methods
- D Density Functional Theory
- E Molecular dynamics
Module III: Basics of Quantum mechanics
- 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
- 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
- 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
- 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
Reproduced from the University of Mumbai syllabus for B.E. (Computer Engineering) under NEP 2020, in force from the academic year 2024-25. Wording is as printed in that syllabus. Module numbering is as printed there too.
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.