High-Throughput Ab Initio Reaction Mechanism Exploration in the Cloud with Automated Multi-Reference Validation
DescriptionUnderstanding the kinetics of a chemical 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-empirical methods for the initial broad exploration, over density functional theory and coupled cluster calculations down to multi-reference methods for 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  using the example of a catalyst for the asymmetric reduction of ketones, and discuss choices made in its implementation, mapping to compute hardware, and deployment in a cloud environment.
 Unsleber, J. P.; Liu, H.; Talirz, L.; Weymuth, T.; Mörchen, M.; Grofe, A.; Wecker, D.; Stein, C. J.; Panyala, A.; Peng, B.; Kowalski, K.; Troyer, M.; Reiher, M. J. Chem. Phys. 2023, 158 (8), 084803. https://doi.org/10.1063/5.0136526.
TimeWednesday, June 2812:30 - 13:00 CEST