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

Predicting catalysis and photochemistry using automated reaction discovery tools

Add to your list(s) Download to your calendar using vCal

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

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.

Tell a friend about this talk:

This talk is included in these lists:

Note that ex-directory lists are not shown.

 

© 2006-2020 Talks.cam, University of Cambridge. Contact Us | Help and Documentation | Privacy and Publicity