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Updated: Jun 16, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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CuGBasis: High-performance CUDA/Python library for efficient computation of quantum chemistry density-based

Alireza Tehrani1, Michelle Richer1, Farnaz Heidar-Zadeh1

  • 1Department of Chemistry, Queen's University, Kingston, Ontario K7L-3N6, Canada.

The Journal of Chemical Physics
|August 19, 2024
PubMed

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