ArticleThe journal of physical chemistry letters2023
Characterizing Interfaces by Voronoi Tessellation.
Article in The journal of physical chemistry letters, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- First Hydration Shell Integrity: Key to Protein Stability.Journal of the American Chemical Society · 2026Article
- Predictive Cellular Signatures from Live Human Motor Neurons Distinguish TDP-43 ALS and Enable ALS Subtype Stratification.bioRxiv : the preprint server for biology · 2026Article
- Direct Visualization and Quantitative Analysis of Silica Nanoparticle Dispersion States in Saline Solution via Cryo-TEM.ACS measurement science au · 2026Article
- Beyond the "spine of hydration": Chiral SFG spectroscopy detects DNA first hydration shell and base pair structures.The Journal of chemical physics · 2024Article
- Theoretical basis for interpreting heterodyne chirality-selective sum frequency generation spectra of water.The Journal of chemical physics · 2024Article
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Authors and funding
3 authors.
Funding
Abstract
The chemistry of interfaces differs markedly from that of the bulk. Calculation of interfacial properties depends strongly on the definition of the interface, which can lead to ambiguous results that vary between studies. There is a need for a method that can explicitly define the interfaces and boundaries in molecular systems. Voronoi tessellation offers an attractive solution to this problem through its ability to determine neighbors among specified groups of atoms. Here we discuss three cases where Voronoi tessellation combined with modeling of vibrational sum frequency generation (SFG) spectroscopy yields relevant insights: the breakdown of the air-water interface into clear and intuitive molecular layers, the study of the hydration shell in biological systems, and the acceleration of difficult spectral calculations where intermolecular vibrational couplings dominate. The utility of Voronoi tessellation has broad applications that extend beyond any single type of spectroscopy or system.
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Registered trials
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