{"paper":{"title":"Molecular Fingerprints of Ice Surfaces in Sum Frequency Generation Spectra: a First Principles Machine Learning Study","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":["cond-mat.soft"],"primary_cat":"physics.chem-ph","authors_text":"Davide Donadio, John T. Fourkas, Marcos F. Calegari Andrade, Margaret L. Berrens, Tuan Anh Pham","submitted_at":"2024-10-25T21:40:46Z","abstract_excerpt":"Understanding the molecular-level structure and dynamics of ice surfaces is crucial for deciphering several chemical, physical, and atmospheric processes. Vibrational sum-frequency generation (SFG) spectroscopy is the most prominent tool for probing the molecular-level structure of the air--ice interface as it is a surface-specific technique, but the molecular interpretation of SFG spectra is challenging. This study utilizes a machine-learning potential, along with dipole and polarizability models trained on ab initio data, to calculate the SFG spectrum of the air--ice interface. At temperatur"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2410.19980","kind":"arxiv","version":1},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/2410.19980/integrity.json","findings":[],"available":true,"detectors_run":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938"},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}