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Enhanced Sampling Molecular Dynamics

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2 results in Keywords: Enhanced Sampling Molecular Dynamics

Physical Chemistry

Neural Network Sampling of the Free Energy Landscape for Nitrogen Dissociation on Ruthenium

Elizabeth Lee, Thomas Ludwig, Boyuan Yu, Aayush Singh, François Gygi, Jens Kehlet Nørskov, Juan de Pablo

Version 3 posted 04 March 2021

1,308

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Theoretical and Computational Chemistry

Reducing Crystal Structure Overprediction of Ibuprofen with Large Scale Molecular Dynamics Simulations

Nicholas Francia, Louise Price, Matteo Salvalaglio

Version 1 posted 10 May 2021

274

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