Raman and computational study of solvation and chemisorption of thiazole in silver hydrosol

Raman and computational study of solvation and chemisorption of thiazole in silver hydrosol Muniz Miranda Maurizio; Pagliai Marco; Muniz Miranda Francesco ; Schettino Vincenzo 2011 Abstract A SERS investigation combined with ab initio computational analysis involving Car-Parrinello molecular dynamics simulations and Density Functional Theory approach allows fundamental information to be obtained on the behaviour of thiazole in silver aqueous suspension where solvation and chemisorption processes competitively occur.