Publication
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. Desmoutier, Qing Hou, Xingfan Zhang, Andrew J. Logsdail, Gargi Dutta, Andrew M. Beale, Richard W. Strange, Chin Yong, Paul Sherwood, Hans M. Senn, C. Richard A. Catlow, Thomas W. Keal, Alexey A. Sokol
Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences, May 2023, Royal Society Publishing
DOI: 10.1098/rsta.2022.0234