ArticleThe journal of physical chemistry letters2024
Nuclear Quantum Effects on the Electronic Structure of Water and Ice.
Article in The journal of physical chemistry letters, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- Hydrogen bonding in water under extreme confinement.Nature · 2026Article
- Computational Methods for Molecular Dynamics of Supercooled Water Between 200 and 273 K.Entropy (Basel, Switzerland) · 2026Review
- Nuclear Quantum Effects on the Dynamics of Bulk Water and Supercooled Aqueous Solutions.The journal of physical chemistry letters · 2026Article
- Machine-learning enhanced simulations predict graphene is microscopically hydrophobic and not wetting transparent.Nature communications · 2026Article
- Nuclear quantum dynamics of boric acid as probed by a thermal-to-epithermal neutron station.Scientific reports · 2025Article
- Defects at play: Shaping the photophysics and photochemistry of ice.Proceedings of the National Academy of Sciences of the United States of America · 2025Article
- Multicomponent Double-Hybrid Density Functional Theory.Journal of chemical theory and computation · 2025Article
- Enhancing Automation and Interpretability of Vibrational Spectra Predictions for Water Clusters from Diffusion Monte Carlo.The journal of physical chemistry. A · 2025Article
- Nuclear quantum effects on glassy water under pressure: Vitrification and pressure-induced transformations.The Journal of chemical physics · 2024Article
Corrections and comments
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The electronic properties and optical response of ice and water are intricately shaped by their molecular structure, including the quantum mechanical nature of the hydrogen atoms. Despite numerous previous studies, a comprehensive understanding of the nuclear quantum effects (NQEs) on the electronic structure of water and ice at finite temperatures remains elusive. Here, we utilize molecular simulations that harness efficient machine-learning potentials and many-body perturbation theory to assess how NQEs impact the electronic bands of water and hexagonal ice. By comparing path-integral and classical simulations, we find that NQEs lead to a larger renormalization of the fundamental gap of ice, compared to that of water, ultimately yielding similar bandgaps in the two systems, consistent with experimental estimates. Our calculations suggest that the increased quantum mechanical delocalization of protons in ice, relative to water, is a key factor leading to the enhancement of NQEs on the electronic structure of ice.
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Registered trials
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