Applying Molecular Simulation and Computational Chemistry

Sunday Tutorial:
Molecularly Based Modeling for Materials and Chemicals Applications

Part I: Molecular Simulations
9:00 AM - 12:00 noon   
Introduction and general review of fundamentals, tools, and applications for molecular mechanics, molecular dynamics, and Monte Carlo methods.
Instructors:   
Peter J. Ludovice, Associate Professor of Chemical Engineering, Georgia Institute of Technology, Atlanta;
Nick Reynolds, Director of Materials Science Scientific Support, Accelrys.
Part II: Quantum Chemistry
1:30 PM - 4:30 PM   
Review of quantum chemistry fundamentals, tools, and applications in kinetics and thermodynamics
Instructors:   
Michael J. Frisch, President, Gaussian Inc.;
David A. Gallagher, Vice President and Director of Sales and Marketing, CAChe Group, Fujitsu;
Phillip R. Westmoreland, Professor of Chemical Engineering, University of Massachusetts, Amherst.

Other information sources:
  • ChE academic research groups
  • On-line courses and texts
  • Commercial and free software
  • Other sites
  • Journals and technical reports
    Go to AIChE's home page.
    Last update: June 28, 2001.
    Contact westm@ecs.umass.edu for corrections or inquiries.