APS March Meeting 2021
Volume 66, Number 1
Monday–Friday, March 15–19, 2021;
Virtual; Time Zone: Central Daylight Time, USA
Session Index
Session S26: Predicting Rare Event Kinetics in Complex Systems with Theory, Simulations and Machine Learning III
Focus Session
Live
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Show Abstracts |
Sponsoring Units: DCP
Chair: Sapna Sarupria, Clemson University; Matteo Salvalaglio, University College London
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Thursday, March 18, 2021
11:30AM - 12:06PM
Live
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S26.00001: Marshaling the Resources of First Principles Theory and High Performance Computing to Predict the Chemistry of Combustion
Invited Speaker:
Stephen Klippenstein
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Thursday, March 18, 2021
12:06PM - 12:18PM
Live
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S26.00002: Auto-construction of complex reaction networks in heterogeneous catalysis
Weiqi Wang, Xiangyue Liu, Jesús Pérez-Ríos
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Thursday, March 18, 2021
12:18PM - 12:30PM
Live
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S26.00003: An off-lattice kinetic Monte Carlo kernel guided by topological and geometrical analysis to bridge accurate ab-initio calculations and large scale simulations
Miha Gunde, Nicolas Salles, Nicolas Richard, Anne Hemeryck, Layla Martin Samos
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Thursday, March 18, 2021
12:30PM - 12:42PM
Live
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S26.00004: Kinetics of adamantane disassociation via reactive molecular simulations and infrequent metadynamics
Nehzat Safaei, Omar Valsson
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Thursday, March 18, 2021
12:42PM - 12:54PM
Live
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S26.00005: Stochastic A Priori Dynamics for Complex Reactive Chemical Environments
Daniel R Moberg, Christopher Knight, Ahren Jasper
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Thursday, March 18, 2021
12:54PM - 1:06PM
Live
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S26.00006: Exploration of complex reaction systems with the Chemical Trajectory analYzer (CTY) and CVHD acceleration
Can Huang, Yuqing Zhao, Peiyang Yu, Nils Baur, Wassja Kopp, Kai Leonhard
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Thursday, March 18, 2021
1:06PM - 1:18PM
Live
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S26.00007: Kinetic Simulations Of Charge Injection Kinetics From Ultrafast Experiments To Steady State Conditions
Thomas Cheshire, Jeb Boodry, M. Kyle Brennaman, Paul Giokas, David Zigler, Andrew Moran, John Papanikolas, Gerald Meyer, Thomas Meyer, Frances Houle
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