2024
DOI: 10.1021/acs.jpca.4c03340
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Impact of Nuclear Quantum Effects on the Structural Properties of Protonated Water Clusters

Mengxu Li,
Pengju Wang,
Xueke Yu
et al.

Abstract: Nuclear quantum effects (NQEs) play a crucial role in hydrogen-bonded systems due to quantum tunneling and proton fluctuation. Our understanding of how NQEs affect microstructures mainly focuses on bulk phases of liquids and solids but remains deficient for water clusters, including their hydrogen nuclei, hydrogen-bonded configurations, and temperature dependence. Here, we conducted ab initio molecular dynamics (MD) and path integral MD simulations to investigate the influence of NQEs on the structural propert… Show more

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