Computational Analysis of Vibrational Sum Frequency Generation Spectroscopy

Tatsuya Ishiyama, Akihiro Morita

Research output: Contribution to journalReview articlepeer-review

29 Citations (Scopus)


Vibrational sum frequency generation (VSFG) spectroscopy is a widely used probe of interfaces and, having ideal surface sensitivity and selectivity, is particularly powerful when applied to wet and soft interfaces. Although VSFG spectroscopy can sensitively detect molecular details of interfaces, interpretation of observed spectra has, until recently, been challenging and often ambiguous. The situation has been greatly improved by remarkable advances in computational VSFG analysis on the basis of molecular modeling and molecular dynamics simulation. This article reviews the basic idea of computational VSFG analysis and recent applications to both aqueous and organic interfaces.

Original languageEnglish
Pages (from-to)355-377
Number of pages23
JournalAnnual Review of Physical Chemistry
Publication statusPublished - 2017 May 5
Externally publishedYes


  • Aqueous interfaces
  • Charge response kernel
  • Molecular dynamics simulation
  • Nonlinear susceptibility
  • Organic interfaces

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry


Dive into the research topics of 'Computational Analysis of Vibrational Sum Frequency Generation Spectroscopy'. Together they form a unique fingerprint.

Cite this