Jingcheng Guan, University College London
For better interpretation of experimental vibrational spectra, we reported our recent development and implementation of computational infrared and Raman facilities in the ChemShell computational chemistry environment, using a hybrid QM/MM approach. Density functional theory and classical forcefields are employed for calculating the electronic structure and the environment. Computational vibrational spectra for chemical active sites are investigated, using electrostatic and fully polarizable embedding to achieve more realistic vibrational signatures of material systems, including solvated molecules, proteins, zeolites and metal oxide surfaces, providing useful insight into the effect of the chemical environment on the signatures obtained from experiment. This work has been facilitated by the efficient task-farming parallelism implemented in ChemShell for high-performance computing platforms.
J. Guan, Y. Lu, K. Sen, J. Abdul Nasir, A. W. Desmoutier, Q. Hou, X. Zhang, A. J. Logsdail, G. Dutta, A. M. Beale, R. W. Strange, C. Yong, P. Sherwood, H. M. Senn, C. R. A. Catlow, T. W. Keal and A. A. Sokol. (2023). “Computational infrared and Raman spectra by hybrid QM/MM techniques: a study on molecular and catalytic material systems”, Phil. Trans. Roy. Soc. A, 381, 20220234. DOI: 10.1098/rsta.2022.0234