Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 140, Issue 9, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4867010
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Funding
- National Science Foundation (NSF) [DMS-1125909]
- Direct For Mathematical & Physical Scien
- Division Of Mathematical Sciences [1125909] Funding Source: National Science Foundation
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A data driven discovery strategy based on statistical learning principles is used to discover new correlations between electronic structure and catalytic activity of metal surfaces. From the quantitative formulations derived from this informatics based model, a high throughput computational framework for predicting binding energy as a function of surface chemistry and adsorption configuration that bypasses the need for repeated electronic structure calculations has been developed. (C) 2014 AIP Publishing LLC.
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