(699d) Methods to Exploit Large Datasets in Catalysis
AIChE Annual Meeting
2018
2018 AIChE Annual Meeting
Catalysis and Reaction Engineering Division
Data Science in Catalysis II
Thursday, November 1, 2018 - 4:30pm to 4:50pm
Computational catalysis techniques, such as density functional theory (DFT), have historically generated datasets of limited size due to the relatively high cost of performing DFT calculations. The cost of gathering DFT data has been decreasing because of the proliferation of public databases and advances in both computing power and workflow management. The decrease in computational cost has produced larger datasets, which offers new opportunities and challenges for data analysis. We present various methods that we use to analyze larger datasets to successfully gain new insights into theoretical catalysis.
Checkout
This paper has an Extended Abstract file available; you must purchase the conference proceedings to access it.
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 |