Single-molecule Catalysis: from solar energy conversion to living polymerization

This presentation will describe our efforts in developing single-molecule approaches to study catalysis, focusing on two stories. The first story will be about our work in using redox-selective super-resolution reaction imaging and sub-particle photocurrent measurements to determine the relation between charge-carrier surface activity and water oxidation efficiency on a semiconductor photoanode during photoelectrochemical water oxidation.

Ultrafast x-ray probes

Intense laser-plasma interactions are a robust source of light which is both on the fastest timescales imaginable and capable of imaging down to single atoms. Experiments showcasing the use of short-pulse lasers to create bright soft x-rays with circular helicity, white-light spectrum radiation suitable for near edge x-ray absorption fine structure (NEXAFS) radiography, and next generation attosecond sources will be presented.
 

New strategies for inorganic molecular design with machine learning and automated simulation

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. Although virtual high throughput screening with first-principles simulation has emerged as a powerful tool for materials discovery, even more efficient methods such as machine learning models become essential to tackle this enormous combinatorial challenge.

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