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Inside Cover, Volume 34, Issue 32
Publication year - 2013
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23489
Subject(s) - cover (algebra) , polarizability , pyridine , ab initio , autocorrelation , connection (principal bundle) , physics , computer science , chemistry , materials science , mathematics , quantum mechanics , molecule , geometry , engineering , statistics , medicinal chemistry , mechanical engineering
The surface‐enhanced Raman scattering spectrum (SERS) of pyridine adsorbed on Ag 20 clusters at room temperature is calculated by Jen‐Ping Su, Yung‐Ting Lee, Shao‐Yu Lu, and Jyh Shing Lin on page 2806 . They perform ab initio molecular dynamics simulations in connection with a Fourier transform of the polarizability autocorrelation function to investigate the static chemical enhancement behind the SERS spectrum. At a finite temperature, the enhanced vibrational modes of pyridine can be assigned through visual identification by using a new analytical scheme, that is, the single‐frequency‐pass filter (SFPF).