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free energy sampling

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2 results in Keywords: free energy sampling

Theoretical and Computational Chemistry

Accurate and Transferable Reactive Molecular Dynamics Models from Constrained Density Functional Theory

Chenghan Li, Gregory A. Voth

Version 2 posted 24 August 2021

378

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On the Origin of Electrocatalytic Selectivity during the Oxygen Reduction Reaction on Au(111)

Elias Diesen, Alexandra M. Dudzinski, Karsten Reuter, Vanessa Jane Bukas

Version 1 posted 22 July 2024

264

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