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DTSTAMP:20230831T095747Z
LOCATION:Schwarzhorn
DTSTART;TZID=Europe/Stockholm:20230628T123000
DTEND;TZID=Europe/Stockholm:20230628T130000
UID:submissions.pasc-conference.org_PASC23_sess139_msa205@linklings.com
SUMMARY:High-Throughput Ab Initio Reaction Mechanism Exploration in the Cl
 oud with Automated Multi-Reference Validation
DESCRIPTION:Minisymposium\n\nLeopold Talirz (Microsoft Research), Jan P. U
 nsleber (ETH Zurich), Hongbin Liu (Microsoft Research), and Thomas Weymuth
  and Markus Reiher (ETH Zurich)\n\nUnderstanding the kinetics of a chemica
 l reaction in silico involves mapping out a network of all relevant paths 
 across a complex potential energy surface. The complexity of the reaction 
 network calls for a hierarchy of computational methods: from cheap semi-em
 pirical methods for the initial broad exploration, over density functional
  theory and coupled cluster calculations down to multi-reference methods f
 or calculating accurate reaction barriers of the most relevant paths. Each
  of these methods have different requirements in terms of compute hardware
  and throughput. I will present an automated workflow for reaction network
  exploration [1] using the example of a catalyst for the asymmetric reduct
 ion of ketones, and discuss choices made in its implementation, mapping to
  compute hardware, and deployment in a cloud environment. <br />[1] Unsleb
 er, J. P.; Liu, H.; Talirz, L.; Weymuth, T.; Mörchen, M.; Grofe, A.; Wecke
 r, D.; Stein, C. J.; Panyala, A.; Peng, B.; Kowalski, K.; Troyer, M.; Reih
 er, M. J. Chem. Phys. 2023, 158 (8), 084803. https://doi.org/10.1063/5.013
 6526.\n\nDomain: Chemistry and Materials\n\nSession Chair: Lukasz Miroslaw
  (Microsoft)
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