Predicting catalysis and photochemistry using automated reaction discovery tools

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• Dr Scott Habershon, University of Warwick
• Wednesday 11 March 2020, 14:15-15:15
• Department of Chemistry, Cambridge, Unilever lecture theatre.

If you have a question about this talk, please contact Lisa Masters.

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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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