CHEM 750/7500 - Topics in Computational Chemistry

Semester: Fall 2021

Professor: L. Chen | Discipline: Physical | Campus: Guelph


This course will cover a variety of topics in computational chemistry. Molecular simulation: molecular dynamics in various ensembles, Monte Carlo. Extracting properties from simulations: free energy, dynamical properties from time-correlation functions. Electronic structure theory: Hartree-Fock, density functional theory.


Understanding Molecular Simulation: From Algorithms to Applications
Frenkel and B. Smit

The Art of Molecular Dynamics Simulation
C. Rapaport

Density Functional Theory: A Practical Introduction
Scholl and J. A. Steckel


Problem Sets: 40%

Project Proposal: 25%

Final Project: 35%


There is no lab component in this course. Students may work on their final projects collaboratively (in pairs) or independently.


  • Wed: 7:00 pm - 9:20 pm in MacN 203/C2 278

Office Hours

By appointment: [email protected]