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Theoretical and Computational Chemistry

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Force field parametrization

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3 results in Keywords: Force field parametrization

Theoretical and Computational Chemistry

Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach

Gong Chen, Théo Jaffrelot Inizan, Thomas Plé, Louis Lagardère, Jean-Philip Piquemal, Yvon Maday

Version 2 posted 27 May 2024

919

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Theoretical and Computational Chemistry

Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force Fields

Pavan Kumar Behara, Hyesu Jang, Joshua Horton, Trevor Gokey, David Dotson, Simon Boothroyd, Christopher Bayly, Daniel Cole, Lee-Ping Wang, David Mobley

Version 3 posted 14 May 2024

897

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Theoretical and Computational Chemistry

An Initial Design-enhanced Deep Learning-based Optimization Framework to Parameterize Multicomponent ReaxFF Force Fields

Mert Sengul, Yao Song, Nadire Nayir, Yawei Gao, Ying Hung, Tirthankar Dasgupta, Adri C.T. van Duin

Version 2 posted 22 June 2020

1,177

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2

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