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Updated: Jun 14, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Unveiling the importance of catalyst framework and non covalent interactions in an asymmetric Fe-catalyzed O-H

Reena Balhara1, Garima Jindal1

  • 1Department of Organic Chemistry, Indian Institute of Science, Bangalore, Karnataka 560012, India. gjindal@iisc.ac.in.

Chemical Communications (Cambridge, England)
|August 29, 2024
PubMed

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