Quantitative Comparison of Experimental and Computed IR-Spectra Extracted from Ab Initio Molecular Dynamics

Esch, Beatriz von der ; Peters, Laurens D. M ; Sauerland, Lena ; Ochsenfeld, Christian

Journal of chemical theory and computation, 2021-02, Vol.17 (2), p.985-995 [Periódico revisado por pares]

United States: American Chemical Society

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