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CHBE 565 Seminar, Prof. Heather Kulik, Massachusetts Institute of Technology, "New Computational Strategies for Inorganic Catalyst and Materials Design"

Event Type
Chemical and Biomolecular Engineering and International Paper Co.
116 Roger Adams Laboratory
Dec 14, 2017   2:00 pm  
Originating Calendar
Chemical & Biomolecular Engineering Seminars and Events

Chemical space is vast, with best estimates suggesting we have as yet characterized less than 1 part in 10^50 of all possible compounds. The need for efficient discovery of new materials and catalysts mandates that we identify smart ways to map out and explore chemical space. Virtual high throughput screening, typically driven by first-principles, density functional theory (DFT) calculations, has emerged as a powerful tool for the discovery of new materials. I will describe our recent development of the first open source toolkit for inorganic molecular discovery, molSimplify. i) We introduce a first-of-its-kind divide-and-conquer approach to generate precise geometries of new inorganic complexes for automated simulation and characterization with DFT. ii) We leverage multimillion-molecule organic libraries for inorganic discovery that ensure stable building blocks while maximizing molecular diversity to provide efficient traversal of chemical space. iii) We train machine learning models (e.g., neural networks and kernel ridge regression models) to predict quantum mechanical properties in seconds for use in efficient screening workflows as opposed to minutes or hours with DFT. iv) We develop automated strategies to uncover structure-property correlations for catalyst and materials design. I will describe how implementing all of these techniques in our open source toolkit has advanced applications in quantum dot synthesis for materials science and catalyst design for selective, direct conversion of methane to methanol.

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