Best Practices in Electronic Structure Calculations | AIChE

Best Practices in Electronic Structure Calculations

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

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Paper abstracts are public but to access Extended Abstracts, you must first purchase the conference proceedings.

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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