Quantum Chemistry and Molecular Simulation
( 24 Modules )

Module #1
Introduction to Quantum Chemistry
Overview of quantum mechanics and its importance in chemistry

Module #2
Mathematical Background
Review of linear algebra, differential equations, and group theory

Module #3
Wave Functions and Schrödinger Equation
Introduction to wave functions, Hamiltonian operators, and time-dependent and time-independent Schrödinger equations

Module #4
Atomic Orbitals and Electron Spin
Atomic orbitals, electron spin, and the hydrogen atom

Module #5
Molecular Orbitals and Electronic Structure
Molecular orbitals, LCAO-MO method, and electronic structure of molecules

Module #6
Hartree-Fock Method
Introduction to the Hartree-Fock method, self-consistent field theory, and basis sets

Module #7
Post-Hartree-Fock Methods
Configuration interaction, coupled-cluster theory, and Møller-Plesset perturbation theory

Module #8
Density Functional Theory
Introduction to density functional theory, exchange-correlation functionals, and applications

Module #9
Molecular Mechanics and Force Fields
Introduction to molecular mechanics, force fields, and potential energy surfaces

Module #10
Classical Simulation Methods
Molecular dynamics, Monte Carlo simulations, and sampling methods

Module #11
Quantum-Classical Methods
QM/MM methods, ONIOM, and other hybrid methods

Module #12
Computational Chemistry Software
Overview of popular software packages, such as Gaussian, GAMESS, and Q-Chem

Module #13
Thermodynamics and Statistical Mechanics
Thermodynamic properties, statistical mechanics, and partition functions

Module #14
Kinetics and Reaction Rates
Transition state theory, reaction rates, and kinetic simulations

Module #15
Spectroscopy and Optical Properties
Introduction to spectroscopy, electronic transitions, and optical properties

Module #16
Magnetic Resonance and NMR
Introduction to nuclear magnetic resonance, magnetic resonance spectroscopy, and applications

Module #17
Computational Catalysis
Computational studies of catalytic reactions, reaction mechanisms, and catalyst design

Module #18
Materials Science and Nanomaterials
Computational studies of materials properties, nanomaterials, and surface chemistry

Module #19
Biomolecular Simulation
Simulation of biological molecules, protein-ligand interactions, and molecular recognition

Module #20
Machine Learning and Quantum Chemistry
Introduction to machine learning, neural networks, and their applications in quantum chemistry

Module #21
High-Performance Computing and Parallelization
Parallel computing, distributed computing, and high-performance computing in quantum chemistry

Module #22
Advanced Topics in Quantum Chemistry
Topics such as relativistic quantum chemistry, quantum field theory, and many-body methods

Module #23
Case Studies in Quantum Chemistry
Real-world applications of quantum chemistry in various fields, such as catalysis, materials science, and biomedicine

Module #24
Course Wrap-Up & Conclusion
Planning next steps in Quantum Chemistry and Molecular Simulation career

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Quantum Chemistry and Molecular Simulation ( 24 Modules )

Quantum Chemistry and Molecular Simulation
( 24 Modules )