Molecular Fingerprints of Ice Surfaces in Sum Frequency Generation Spectra: A First-Principles Machine Learning Study

Berrens, Margaret L.; Calegari Andrade, Marcos F.; Fourkas, John T.; Pham, Tuan Anh; Donadio, Davide

doi:10.1021/jacsau.4c00957

Title: Molecular Fingerprints of Ice Surfaces in Sum Frequency Generation Spectra: A First-Principles Machine Learning Study

Journal Article · 07 February 2025 · JACS Au

DOI: https://doi.org/10.1021/jacsau.4c00957 · OSTI ID:2513507

Berrens, Margaret L.;

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC52-07NA27344; SC0019112

OSTI ID:: 2513507

Report Number(s):: LLNL--JRNL-871120

Journal Information:: JACS Au, Journal Name: JACS Au Journal Issue: 3 Vol. 5; ISSN 2691-3704

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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36 MATERIALS SCIENCE
Sum Frequency Generation Spectroscopy
hydrogen bonding
ice surface
machine learning
molecular dynamics

Title: Molecular Fingerprints of Ice Surfaces in Sum Frequency Generation Spectra: A First-Principles Machine Learning Study

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