DFT-Based Calculation of the Vibrational Sum Frequency Generation Spectrum of Noncentrosymmetric Domains Interspersed in an Amorphous Matrix

Vibrational sum frequency generation (SFG) spectroscopy can selectively probe noncentrosymmetric arrangements of molecules or crystalline domains buried in amorphous bulk phases. This attribute makes SFG useful for detecting molecules at interfaces between bulk phases that are random or that have in...

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Bibliographic Details
Main Author:	Juseok Choi (13516495) (author)
Other Authors:	Albert L. Kwansa (1464424) (author), Inseok Chae (1564048) (author), Yaroslava G. Yingling (1454938) (author), Seong H. Kim (1413334) (author)
Published:	2025
Subjects:	Medicine Genetics Biotechnology Evolutionary Biology Space Science Biological Sciences not elsewhere classified Mathematical Sciences not elsewhere classified Physical Sciences not elsewhere classified various structural parameters density functional theory certain structural orders cellulose samples prepared noncentrosymmetric domains interspersed specific vibrational modes possible modes predicted experimental spectral features crystalline domains buried polarized ir analysis phase matching principle dft ), circumventing amorphous bulk phases sfg spectral features spectral features crystalline domains bulk phases representative modes proper modes theoretical simulation simulated reliably selective detection reference axis quantitative interpretation optimized structure numerical algorithm natural materials model structures main challenges local symmetry inversion symmetry dipole moment dft geometry challenging due based method based calculation
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DFT-Based Calculation of the Vibrational Sum Frequency Generation Spectrum of Noncentrosymmetric Domains Interspersed in an Amorphous Matrix

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