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

Lin, L. C.; Lee, K.; Gagliardi, L.; Neaton, J. B.; Smit, B.

doi:10.1021/ct500094w

research article

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

Lin, L. C.

•

Lee, K.

•

Gagliardi, L.

2014

Journal of Chemical Theory and Computation

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Lin-2014-Force-Field Development from Electron.pdf

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openaccess

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726.95 KB

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