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Computational Infrared and Raman Spectra by Hybrid QM/MM Techniques: a Study on Molecular and Catalytic Material Systems

Jingcheng Guan,You Lu,Kakali Sen,Jamal Abdul Nasir,Alec W. W. Desmoutier,Qing Hou,Xingfan Zhang,Andrew J. J. Logsdail,Gargi Dutta,Andrew M. M. Beale, Richard W. W. Strange,Chin Yong,Paul Sherwood,Hans M. M. Senn,C. Richard A. Catlow,Thomas W. W. Keal,Alexey A. A. Sokol

Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences（2023）

引用 4|浏览30
关键词
vibrational spectroscopy,infrared,Raman,embedded cluster,QM,MM,ChemShell
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