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Yongjin Lee

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Publications associées (5)

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Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal-Organic Frameworks

Berend Smit, Yongjin Lee

We present accurate force fields developed from density functional theory (DFT) calculations with periodic boundary conditions for use in molecular simulations involving M-2(dobdc) (M-MOF-74; dobdc(4-) = 2,5-dioxidobenzenedicarboxylate; M = Mg, Mn, Fe, Co, ...

American Chemical Society2016

Quantifying similarity of pore-geometry in nanoporous materials

Berend Smit, Kathryn Hess Bellwald, Senja Dominique Barthel, Yongjin Lee

In most applications of nanoporous materials the pore structure is as important as the chemical composition as a determinant of performance. For example, one can alter performance in applications like carbon capture or methane storage by orders of magnitud ...

Nature Publishing Group2017

Computational development of the nanoporous materials genome

Berend Smit, Peter George Boyd, Yongjin Lee

There is currently a push towards big data and data mining in materials research to accelerate discovery. Zeolites, metal-organic frameworks and other related crystalline porous materials are not immune to this phenomenon, as evidenced by the proliferation ...

Nature Publishing Group2017

Understanding the diversity of the metal-organic framework ecosystem

Berend Smit, Seyedmohamad Moosavi, Daniele Ongari, Kevin Maik Jablonka, Peter George Boyd, Yongjin Lee

Millions of distinct metal-organic frameworks (MOFs) can be made by combining metal nodes and organic linkers. At present, over 90,000 MOFs have been synthesized and over 500,000 predicted. This raises the question whether a new experimental or predicted s ...

Nature Research2020

Towards an experimentally-accessible library of carbon schwarzites via zeolite-templating

Berend Smit, Seyedmohamad Moosavi, Senja Dominique Barthel, Yongjin Lee

AMER CHEMICAL SOC2018