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Updated: Feb 6, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Expanding the Range of Force Fields Available for ONIOM Calculations: The SICTWO Interface

W M C Sameera1,2, Feliu Maseras1,3

  • 1Institute of Chemical Research of Catalonia (ICIQ) , The Barcelona Institute of Science and Technology , Avgda. Països Catalans 16 , 43007 , Tarragona , Spain.

Journal of Chemical Information and Modeling
|August 24, 2018
PubMed

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