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SUMMARY:Digitizing Molecules for Reaction Prediction
LOCATION:Chemistry A101
TZID:America/Denver
DTSTART:20230323T160000
UID:2026-05-02-01-47-59@natsci.colostate.edu
DTSTAMP:20260502T014759
Description:About the Seminar\n\nThe outcomes of chemical reactions - yield
 \, selectivity\, and rate – are influenced by the shape and size of the 
 molecules involved. To make reactions more efficient\, greener\, and faste
 r\, chemists often turn to catalysis. Catalysts are species that recognize
  and bind to reactants\, and while their discovery is traditionally the re
 sult of trial-and-error\, efforts are underway in our laboratory to design
  new catalysts computationally. These design efforts require us to convert
  molecular structures into digital fingerprints\, unique representations t
 hat capture both two and three-dimensional characteristics of molecules in
  a way that can be processed computationally and used in statistical and m
 achine learning workflows. We have developed a unique representation that 
 captures the non-uniformity of molecular structures as well as pinpointing
  how their shape is distributed relative to a reaction site. This allows u
 s to convert discrete molecules into continuous digital inputs\, gain unpr
 ecedented insight into how molecular shape influences catalytic reaction o
 utcomes\, and predict the outcomes of new reactions. In addition to gainin
 g new understanding\, this new way of describing molecules sets the scene 
 for the automated\, and possibly fully autonomous\, catalyst discovery tha
 t enables new chemical processes to be performed. 4:00 pm
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