Thomas J L Mustard Ph.D. · 7 entries
A live demonstration and discussion of automated high-throughput computational screening for catalysis and materials research, presented for the Royal Society of Chemistry's Chemistry World channel.
ViewA walkthrough of enterprise-scale deployment of automated catalyst screening — from foundational workflow architecture to implementation at Fortune 50 scale — presented as Scientific Lead of Catalysis and Reactivity.
ViewAn introduction to the AutoRW automated reaction workflow — covering chemo-, regio-, and stereo-selectivity prediction at high throughput, and the computational framework that makes it possible — presented as Principal Scientist.
ViewMultiscale QM-to-MD polymer modeling — connecting epoxy/amine reaction kinetics to thermoset crosslink morphology and thermophysical property prediction.
AutoRW: chemistry-agnostic automated DFT screening for catalyst design and selectivity prediction across multiple reaction classes.
First-author presentation on automated computational catalyst screening, covering asymmetric hydrogenation and copolymerization selectivity.
Early AutoRW results: automated high-throughput DFT screening for homogeneous catalysis across multiple reaction classes.