Transferable potential function for flexible H2O molecules based on the single-center multipole expansion

Author(s):: Jónsson, E.Ö.; Rasti, R.; Galynska, M.; Meyer, J. (0000-0003-0146-730X); Jónsson, H.

Published: 2022
Publication type: Article / Letter to editor

Date issued: 2022-11-17
Language: English
Publisher: American Chemical Society (ACS)
Is part of: Journal of Chemical Theory and Computation (2022), Vol. 18, no. 12, p. 7528-7543
hdl: 1887/3514145
doi: 10.1021/acs.jctc.2c00598
URL: 10.1021/acs.jctc.2c00598

Funding

Sponsorship: NWO
Grant number: 723.014.009