Phys. Chem. Chem. Phys.
 2025
DOI: 10.1039/d4cp03801k
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GOCIA: a grand canonical global optimizer for clusters, interfaces, and adsorbates

Zisheng Zhang,
Winston Gee,
Robert H. Lavroff
et al.

Abstract: Restructuring of surfaces and interfaces underlie the activation and/or deactivation of a wide spectrum of heterogeneous catalysts and functional materials. The statistical ensemble representation can provide unique atomistic insights into...

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