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physics.comp-ph2024★ 7 cited
Generative Model for Constructing Reaction Path from Initial to Final States
Akihide Hayashi, So Takamoto, Ju Li +2
Mapping the chemical reaction pathways and their corresponding activation barriers is a significant challenge in molecular simulation. Given the inherent complexities of 3D atomic…
physics.comp-ph2002
Deciding the Nature of the "Coarse Equation" through Microscopic Simulations: the Baby-Bathwater Scheme
Ju Li, Panayotis G. Kevrekidis, C. William Gear +1
Recent developments in multiscale computation allow the solution of ``coarse equations'' for the expected macroscopic behavior of microscopically/stochastically evolving particle d…