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2 results in Keywords: Machine learning potential

Anomalous entropic effect on catalysis via surface pre-melting of nanoclusters revealed by machine-learning molecular dynamics

Fu-Qiang Gong, Yun-Pei Liu, Ye Wang, Weinan E, Zhongqun Tian, Jun Cheng

Version 1 posted 28 November 2023

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Theoretical and Computational Chemistry

Exploring the frontiers of chemistry with a general reactive machine learning potential

SHUHAO ZHANG, Małgorzata Makoś, Ryan Jadrich, Elfi Kraka, Kipton Barros, Benjamin Nebgen, Sergei Tretiak, Olexandr Isayev, Nicholas Lubbers, Richard Messerly, Justin Smith

Version 3 posted 17 April 2023

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