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KIC News

Development of First-Principles Database Driven Machine Learning Potential for Multi-scale Simulations

Joonhee Kang and Byungchan Han*


Chemical Engineeing Journal

Design of Highly Efficient Adsorbents for Removal of Gaseous Methyl Iodide Using Tertiary Amine-Impregnated Activated Carbon: Integrated Experimental and First-principles Approach

Keon Ho+, Hoje Chun+, Hyung Chae Lee, Yunjo Lee, Seulah Lee, Hyunwook Jung, Byungchan Han,* and Chang-Ha Lee,*


International Journal of Energy Research

Integrated study of experiment and first-principles computation for the characterization of a corium type ZrO8 complex in a Zr-doped fluorite UO2

 Jeongmook Lee+, Choah Kwon+, Jandee Kim, Young-Sang Youn, Jong-Yun Kim, Byungchan Han* and Sang Ho Lim*


Applied Surface Science

Design of active bifunctional electrocatalysts using single atom doped transition metal dichalcogenides

Jeemin Hwang, Seung Hyo Noh and Byungchan Han*


Applied Surface Science

First-Principles Computational Design of Unknown Flat Arsenene Epitaxially Grown on Copper Substrate

Joonhee Kang, Seung Hyo Noh, and Byungchan Han*


Electrochimica Acta

Unexpectedly High Energy Density of a Li-Ion Battery by Oxygen Redox in LiNiO2 Cathode: First-Principles Study

Daehyeon Choi, Joonhee Kang, Byungchan Han*


Journal of Industrial and Engineering Chemistry

Elucidation of Hydrolysis Reaction Mechanism of Tungsten Hexafluoride (WF6) Using First-Principles Calculations

Hyunwook Jung, Jeemin Hwang, Hoje Chun, Byungchan Han*


Journal of Industrial and Engineering Chemistry

First-Principles Prediction of Universal Relation Between Exchange Current Density and Adsorption Energy of Rare-Earth Elements in a Molten Salt

Choah Kwon, Joonhee Kang, Seung Hyo Noh and Byungchan Han*

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