Functional materials

Tensorial properties via the neuroevolution potential framework: Fast simulation of infrared and Raman spectra (2024)

Tensorial properties via the neuroevolution potential framework: Fast simulation of infrared and Raman spectra. N. Xu, P. Rosander, C. Schäfer, E. Lindgren, N. Österbacka, M. Fang, W. Chen, Y. He, Z. Fan, and P. Erhart, Journal of Chemical Theory and Computation 20, 3273 (2024)* https://doi.org/10.1021/acs.jctc.3c01343