"Harmonic and anharmonic vibrational computations for biomolecular building ..."

Ruiqin Xu et al. (2024)

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DOI: 10.1002/JCC.27377

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type: Journal Article

metadata version: 2024-08-22

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Ruiqin Xu, Zhongming Jiang, Qin Yang, Julien Bloino, Malgorzata Biczysko:
Harmonic and anharmonic vibrational computations for biomolecular building blocks: Benchmarking DFT and basis sets by theoretical and experimental IR spectrum of glycine conformers. J. Comput. Chem. 45(21, August): 1846-1869 (2024)

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