Best Practices in Electronic Structure Calculations
AIChE Annual Meeting
2006
2006 Annual Meeting
Computational Molecular Science and Engineering Forum
Oral
Imperial B
Hilton San Francisco
Wednesday, November 15, 2006 - 8:30am to 11:00am
Co-chair(s)
Gelb, L., University of Texas at Dallas
This session will include presentations describing the current state of the art in electronic structure simulations. These talks will be geared towards a practical introduction for the non-expert. Topics will include best practices in density functional theory and ab initio methods, simulation techniques for molecules, surfaces, bulk materials, and solvated systems, calculations of structure, spectroscopy, and kinetics, and methods for simulating dynamics.
Presentations
Checkout
Paper abstracts are public but to access Extended Abstracts, you must first purchase the conference proceedings.
Do you already own this?
Log In for instructions on accessing this content.
Pricing
Individuals
| AIChE Pro Members | $150.00 |
| AIChE Graduate Student Members | Free |
| AIChE Undergraduate Student Members | Free |
| AIChE Explorer Members | $225.00 |
| Non-Members | $225.00 |