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APS March: Rare event kinetics focus session (No replies)

ptiwary
5 years ago
ptiwary 5 years ago

Matteo Salvalaglio (UCL) and Pratyush Tiwary (UMD) are organizing a focus session at APS March meeting titled “Predicting Rare-Event Kinetics in Complex Systems with Theory, Simulations, and Machine Learning” (*detailed description below) under Chemical Physics (DCP, category 05.0). Please join us at this session by submitting an abstract for talk/poster at https://march.aps.org/abstracts/ 

Current confirmed speakers include Frank Noe, Sapna Sarupria, Cecilia Clementi, Peter Bolhuis, Stephen Klippenstein, Greg Schentner, Andrew Ferguson, Bettina Keller.

The 2021 March Meeting will be held virtually from March 15 to 19. Sessions will be broadcast live and for registrants to view on demand. Abstract submission deadline is October 23rd

*Detailed description:

Development of efficient techniques to model long time dynamics in molecular systems plagued by rare events and compute reaction rates require ideas from reaction dynamics, intramolecular energy transfer, enhanced sampling, equilibrium and non-equilibrium thermodynamics and of late even machine learning and artificial intelligence. In this symposia we aim at gathering the international community of researchers interested in developing and applying in modelling methods to compute kinetics of rare events in complex systems. We will promote an open discussion on the status of the field and on the applicability of the state-of-the-art methods to challenging problems such as the calculation of reaction kinetics in liquids, kinetics in biomolecular systems, and the kinetics of collective assembly processes.




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Ab initio (from electronic structure) calculation of complex processes in materials