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Structure and Raman Spectra in Cryolitic Melts: Simulations with an ab Initio Interaction Potential
Çıkıt, Serpil; Akdeniz, Zehra; Madden, Paul A. (Amer Chemical Soc, 2014)The Raman spectra of cryolitic melts have been calculated from molecular dynamics computer simulations using a polarizable ionic potential obtained by force-fitting to ab initio electronic structure calculations. Simulations ...