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Updated: Jan 4, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part B. The March of Simulation, for Better

Roald Hoffmann1, Jean-Paul Malrieu2

  • 1Dept. of Chemistry and Chemical Biology, Cornell University, Ithaca, NY, 14850, USA.

Angewandte Chemie (International Ed. in English)
|November 2, 2019
PubMed

Keywords:
artificial intelligenceneural networkphilosophy of sciencequantum chemistrysimulation

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