Quantum Informed Machine-Learning Potentials for Molecular Dynamics Simulations of CO<sub>2</sub>’s Chemisorption and Diffusion in Mg-MOF-74

Authors: Bowen Zheng, Felipe Lopes Oliveira, Rodrigo Neumann Barros Ferreira, Mathias Steiner, Hendrik Hamann, Grace X. Gu, Binquan Luan

Published: 2023-03-08

DOI: 10.1021/acsnano.2c11102

Source: Full article

Abstract

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