"A systematic benchmarking of computational vibrational spectroscopy with ..."

V. S. Sandeep Inakollu, Haibo Yu (2018)

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DOI: 10.1002/JCC.25390

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type: Journal Article

metadata version: 2020-05-30

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V. S. Sandeep Inakollu, Haibo Yu:
A systematic benchmarking of computational vibrational spectroscopy with DFTB3: Normal mode analysis and fast Fourier transform dipole autocorrelation function. J. Comput. Chem. 39(25): 2067-2078 (2018)

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