Computational infrared and Raman spectra by hybrid QM/MM techniques: a study on molecular and catalytic material systems.
Guan J, Lu Y, Sen K, Abdul Nasir J, Desmoutier AW, Hou Q, Zhang X, Logsdail AJ, Dutta G, Beale AM, Strange RW, Yong C, Sherwood P, Senn HM, Catlow CRA, Keal TW, Sokol AA.
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Philos Trans A Math Phys Eng Sci. 2023.
PMID: 37211033
Free PMC article.