Search Results for author: Yousung Jung

Found 2 papers, 1 papers with code

Catalyst design using actively learned machine with non-ab initio input features towards CO2 reduction reactions

no code implementations14 Sep 2017 Juhwan Noh, JaeHoon Kim, Seoin Back, Yousung Jung

In conventional chemisorption model, the d-band center theory (augmented sometimes with the upper edge of d-band for imporved accuarcy) plays a central role in predicting adsorption energies and catalytic activity as a function of d-band center of the solid surfaces, but it requires density functional calculations that can be quite costly for large scale screening purposes of materials.

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