University of Cambridge > > Theory - Chemistry Research Interest Group > Predicting catalysis and photochemistry using automated reaction discovery tools

Predicting catalysis and photochemistry using automated reaction discovery tools

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In this talk, I will highlight two recent strands of research in the Habershon group at Warwick which are targeted at automated investigation of chemical reaction dynamics. First, I will describe new graph-based simulation tools developed to auto-construct complex reaction networks; applications highlighting this approach will include homogeneous and nanoparticle-based catalysis, astrochemistry and combustion chemistry. Second, I will describe new methods for performing high-accuracy quantum dynamics simulations in an automated “on-the-fly” manner; applications to excited state energy transfer dynamics in organic molecular sunscreens will be presented. Finally, in both cases, I will highlight emerging challenges and areas for further research.

This talk is part of the Theory - Chemistry Research Interest Group series.

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