Modeling the structural and thermal properties of loaded metal-organic frameworks. An interplay of quantum and anharmonic fluctuations

V. Kapil, J. Wieme, S. Vandenbrande, A. Lamaire, V. Van Speybroeck, M. Ceriotti

Journal of Chemical Theory and Computation

15 (5), 3237-3249

2019

A1

DOI

http://dx.doi.org/10.1021/acs.jctc.8b01297