In-Person Computational Chemistry and Molecular Simulations
Learn to use widely used computer programs to study the properties of polymers, small molecules, and biological structures.
About the Instructor(s)
Joel R. Fried
Professor and Chair, University of Louisville
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.
Assistant Professor, University of Louisville
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.
About the Course
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:
- Introduction to the fundamentals of computational chemistry and molecular simulations
- Density functional theory
- Semiempirical methods
- Molecular dynamics and Monte Carlo simulations
- Molecular simulations
This course has a cap of 20 students.
What You Will Learn
- Determine the geometry of small and large molecules
- Study hydrogen bonding and other interactions in a variety of molecular systems
- Investigate sorption and diffusion of small molecules in polymer membranes
- Determine the physical and mechanical properties of polymers and other materials
- Determine solution properties including ionic liquids
- Study the conformation of biological molecules
Who Should Attend
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.
Introduction to the course
Ab initio methods
Electron correlation methods
Introduction to GaussView/Gaussian
Exercises using Gaussian
Density functional methods
Advanced exercises using Gaussian
Introduction to molecular mechanics and molecular dynamics
Atomistic force fields
United-atom and coarse graining methods
Monte Carlo simulations
Temperature and pressure control
Introduction to Materials Studio
Exercises in Materials Studio
Advanced Exercises using Materials Studio