Accurate Ab Initio-Based Force Field for Predictive CO2 Uptake Simulations in MOFs and ZIFs: Development and Applications for MTV-MOFs

Sang Soo Han, Daejin Kim, Dong Hyun Jung, Sangyeon Cho, Seung-Hoon Choi and Yousung Jung

The Journal of Physical Chemistry C

DOI: 10.1021/jp307865n

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