most citedWhat Happens at Surfaces and Grain Boundaries of Halide Perovskites: Insights from Reactive Molecular Dynamics Simulations of CsPbI

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physics.chem-ph2026

Accurate Thermophysical Properties of Water using Machine-Learned Potentials

Tobias Hilpert, Georg Kresse

Simulating water from first principles remains a significant computational challenge due to the slow dynamics of the underlying system. Although machine-learned interatomic potenti…