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5 results in Keywords: Interatomic potentials

Theoretical and Computational Chemistry

Estimating Free Energy Barriers for Heterogeneous Catalytic Reactions with Machine Learning Potentials and Umbrella Integration

Sina Stocker, Hyunwook Jung, Gábor Csányi, C. Franklin Goldsmith, Karsten Reuter, Johannes T. Margraf

Version 1 posted 30 May 2023

647

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1

Citations

Theoretical and Computational Chemistry

A Transferable Active-Learning Strategy for Reactive Molecular Force Fields

Tom Young, Tristan Johnston-Wood, Volker Deringer, Fernanda Duarte

Version 2 posted 21 April 2021

1,162

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Theoretical and Computational Chemistry

A Machine Learning Based Intramolecular Potential for a Flexible Organic Molecule

Daniel Cole, Letif Mones, Gábor Csányi

Version 2 posted 03 September 2019

1,202

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Materials Science

Leveraging Multitask Learning to Improve the Transferability of Machine Learned Force Fields

Leif Jacobson, James Stevenson, Farhad Ramezanghorbani, Steven Dajnowicz, Karl Leswing

Version 1 posted 27 September 2023

470

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1

Citations

Theoretical and Computational Chemistry

Tracking Li atoms in real-time with ultra-fast NMR simulations

Angela F Harper, Tabea Huss, Simone S Köcher, Christoph Scheurer

Version 1 posted 16 April 2024

121

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