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Updated: Sep 27, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Overreact, an in silico lab: Automative quantum chemical microkinetic simulations for complex chemical reactions

Felipe S S Schneider1, Giovanni F Caramori1

  • 1Department of Chemistry, Federal University of Santa Catarina, Florianópolis, Santa Catarina, Brazil.

Journal of Computational Chemistry
|April 11, 2022
PubMed

Keywords:
Python3chemical reactionsconcentration effectsin silico experimentsmicrokinetic modelingoverreact

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