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Updated: Jun 9, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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OpenQP: A Quantum Chemical Platform Featuring MRSF-TDDFT with an Emphasis on Open-Source Ecosystem

Vladimir Mironov1, Konstantin Komarov2, Jingbai Li3

  • 1Terra Quantum AG, Kornhausstrasse 25, St. Gallen, 9000, Switzerland.

Journal of Chemical Theory and Computation
|October 30, 2024
PubMed

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