Abstract:We report a cost-effective molecular dynamics approach to calculate sumfrequency-generation (SFG) vibrational spectra of molecular species at liquid interfaces in the energy representation formalism that brings together the instantaneous normal mode (INM) analysis at free energy minima (FEM) and the dual-level free-energy perturbation (FEP) methods. This combined FEP-INM-FEM approach allows analyzing SFG spectra in terms of normal mode contributions at very-high ab initio levels, in contrast to standard time-c… Show more
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