Learn to use widely used computer programs to study the properties of polymers, small molecules, and biological structures.
The course will provide fundamental descriptions of computational chemistry and molecular dynamics and provide hands-on exercises using widely-used computer programs. The following topics will be covered:
This course has a cap of 20 students.
The course is suitable for those who have at least a BS degree in chemistry, biology, or chemical/materials engineering and have taken at least a freshman course in chemistry and materials science.
Sunday Afternoon, July 28 (Fried)
Introduction to the course
Ab initio methods
Monday, July 29 (Fried)
Electron correlation methods
Introduction to GaussView/Gaussian
Exercises using Gaussian
Tuesday, July 30 (Fried)
Density functional methods
Advanced exercises using Gaussian
Introduction to molecular mechanics and molecular dynamics
Wednesday, July 31 (Jaeger)
Atomistic force fields
United-atom and coarse graining methods
Monte Carlo simulations
Temperature and pressure control
Introduction to Materials Studio
Exercises in Materials Studio
Thursday Morning, August 1 (Jaeger)
Advanced Exercises using Materials Studio
Dr. Joel Fried is Professor and Chair, Chemical Engineering, University of Louisville. He is the author of Polymer Science and Technology, 3rd edition, 2014, Prentice Hall.
Dr. Vance Jaeger is Assistant Professor of Chemical Engineering at the University of Louisville. His research has been featured in several high-impact journals including JACS, Angewandte Chemie, Biophysical Journal, and Applied Catalysis B. He is the instructor of courses in computer applications, computational chemistry, molecular simulation, and engineering design.