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Recent Articles

Computational screening of porous metal-organic frameworks and zeolites for the removal of SO2 and NOx from flue gases

W. Sun, L.-C. Lin, X. Peng, and B. Smit, Computational screening of porous metal-organic frameworks and zeolites for the removal of SO2 and NOx from …

CO2 Adsorption in Fe2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations

J. Borycz, L.-C. Lin, E. D. Bloch, J. Kim, A. L. Dzubak, R. Maurice, D. Semrouni, K. Lee, B. Smit, and L. Gagliardi, CO2 Adsorption in Fe2(dobdc): A …

Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal-Organic Frameworks

ct-2014-00094w_0011

L.-C. Lin, K. Lee, L. Gagliardi, J. B. Neaton, and B. Smit, Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: …

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