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

Han, Sang Soo; Kim, Daejin; Jung, Dong Hyun; Cho, Sangyeon; Choi, Seung-Hoon; Jung, Yousung, JOURNAL OF PHYSICAL CHEMISTRY C, v.116, no.38, pp.20254 - 20261, 2012-09

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