Accelerating Explicit Solvent Models of Heterogeneous Catalysts with Machine Learning Interatomic Potentials
نویسندگان
چکیده
Realistically modelling how solvents affect catalytic reactions is a longstanding challenge due to the prohibitive computational cost. Typically, an explicit atomistic treatment of solvent molecules needed together with...
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Machine Learning methods for interatomic potentials: application to boron carbide
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ژورنال
عنوان ژورنال: Chemical Science
سال: 2023
ISSN: ['2041-6520', '2041-6539']
DOI: https://doi.org/10.1039/d3sc02482b