Prof. Natalie Fey - Organometallic Chemistry x Data Science скачать в хорошем качестве

Prof. Natalie Fey - Organometallic Chemistry x Data Science

Talk Abstract: Computational studies of homogeneous catalysis play an increasingly important role in furthering (and changing) our understanding of catalytic cycles and can help to guide the discovery and evaluation of new organometallic catalysts. While a truly “rational design” process often remains out of reach, detailed mechanistic information from both experiment and computation can be combined successfully with suitable parameters characterising catalysts and substrates to predict outcomes and guide screening. In this presentation, I will use examples drawn from our recent work, including the exploration of maps of chemical space and of a reactivity database, to illustrate how we are increasingly applying data science techniques for visualisation and prediction, with the goal of informing the discovery and design of suitable organometallic catalysts.