Computational Materials Chemistry

This site contains information on research on the application of quantum chemical methods to problems in materials chemistry and on the development of new quantum chemical methods.

• Computational thermochemisty (Gaussian-2 theory, density functional theory)
• Molecular sieve materials
• Diamond thin-film growth
• Long-range electron transfer
• NOx reactions
• Lithium polymer electrolytes

For a listing of recent publications click here.

For more information contact Larry Curtiss (curtiss@anl.gov)