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Updated: Jun 23, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Aitomia: An Agentic Framework for AI-Driven Atomistic and Quantum Chemical Simulations

Jinming Hu1, Hassan Nawaz1, Yi-Fan Hou1

  • 1State Key Laboratory of Physical Chemistry of Solid Surfaces, Department of Chemistry, College of Chemistry and Chemicals Engineering, and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen 361005, China.

Journal of Chemical Theory and Computation
|June 22, 2026
PubMed

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