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Updated: Jul 30, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Computational study on the catalytic control of endo/exo Diels-Alder reactions by cavity quantum vacuum fluctuations

Fabijan Pavošević1, Robert L Smith2,3, Angel Rubio4,5,6

  • 1Center for Computational Quantum Physics, Flatiron Institute, 162 5th Ave., New York, 10010, NY, USA. fpavosevic@gmail.com.

Nature Communications
|May 13, 2023
PubMed

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