Publications de Yongjin Lee | EPFL Graph Search

Understanding the diversity of the metal-organic framework ecosystem

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

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

Seyedmohamad Moosavi, Berend Smit, Yongjin Lee, Senja Dominique Barthel, Efrem Daniel Braun, Rocio Mercado

AMER CHEMICAL SOC2018

Generating carbon schwarzites via zeolite-templating

Seyedmohamad Moosavi, Berend Smit, Yongjin Lee, Senja Dominique Barthel, Efrem Daniel Braun, Rocio Mercado

National Academy of Sciences2018

High-Throughput Screening Approach for Nanoporous Materials Genome Using Topological Data Analysis: Application to Zeolites

Kathryn Hess Bellwald, Seyedmohamad Moosavi, Berend Smit, Pawel Tadeusz Dlotko, Yongjin Lee, Senja Dominique Barthel

2018

Quantifying similarity of pore-geometry in nanoporous materials

Kathryn Hess Bellwald, Berend Smit, Pawel Tadeusz Dlotko, Yongjin Lee, Senja Dominique Barthel

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, Yongjin Lee, Peter George Boyd

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

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

Miguel Gonzalez, Berend Smit, Yongjin Lee, Rocio Mercado

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