Learning reduced kinetic Monte Carlo models of complex chemistry from molecular dynamics
نویسندگان
چکیده
منابع مشابه
Learning reduced kinetic Monte Carlo models of complex chemistry from molecular dynamics
We propose a novel statistical learning framework for automatically and efficiently building reduced kinetic Monte Carlo (KMC) models of large-scale elementary reaction networks from data generated by a single or few molecular dynamics simulations (MD). Existing approaches for identifying species and reactions from molecular dynamics typically use bond length and duration criteria, where bond d...
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ژورنال
عنوان ژورنال: Chemical Science
سال: 2017
ISSN: 2041-6520,2041-6539
DOI: 10.1039/c7sc01052d