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SUMMARY:Reaction mechanism discovery using random walks in chemical space 
 - Professor Scott Habershon\, University of Warwick
DTSTART:20210224T143000Z
DTEND:20210224T153000Z
UID:TALK153679@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:The validation of reaction mechanisms\, usually combining elec
 tronic structure calculations and transition-state theory\, stands as one 
 of the most powerful examples of computational chemistry in action\, routi
 nely used to rationalize catalytic mechanisms\, design new catalytic speci
 es\, explain stereochemical outcomes and derive macroscopic rate laws. \n\
 nBut how do we proceed if a reaction mechanism is unknown? In such cases\,
  automated reaction discovery tools are rapidly emerging as a powerful com
 putational approach to complement and support experimental mechanistic inv
 estigations.\n\nIn this talk\, I will highlight my group’s recent work i
 n the field of automated reaction discovery\, and show how the challenge o
 f proposing valid reaction mechanisms can be cast as a problem in discrete
  optimization. Using recent examples from homogeneous catalysis\, combusti
 on chemistry and astrochemistry\, I will show how our optimization approac
 h can generate large reaction-mechanism datasets which can be sifted using
  electronic structure theory to identify candidate mechanistic proposals\;
  I will also highlight remaining challenges and possible solutions. \n
LOCATION:Zoom - Meeting ID: 946 2143 4053 Passcode: 203059
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