THeoretical Energy Materials Modelling for Engineering & Science group

THEMMES group

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The THEMMES group has been investigating various energy materials and systems, i.e., Electrochemistry, Catalysis, Energy Storage, and Materials Chemistry. We have built up multiscale simulation skills based on a strong background on computational chemistry. In the era of automisation, the artificial intelligence is actively employed to accelerate our investigation. Furthermore, those theoretical findings are to be validated by experimental measurements. We both collaborate with many experimental groups and develop our own lab for this.

Major research field

Theoretical Materials Chemistry via multiscale simulation, artificial intelligence, and experimental validation

Desired field of research

Electrochemistry, Catalysis, Energy Storage, Materials Chemistry

Research Keywords and Topics

· Multiscale simulation
· Artificial intelligence
· Experimental validation
· Electrochemistry
· Catalysis
· Energy Storage
· Materials Chemistry

Research Publications

· S.-J. Shin, J. W. Gittins, M. J. Golomb, A. C. Forse*, and A. Walsh*,“Microscopic origin of electrochemical capacitance in metal−organic frameworks” J. Am. Chem. Soc., 145, 26, 14529–14538 (2023)
· S.-J. Shin, H. Choi, S. Ringe, D. H. Won, H.-S. Oh, D. H. Kim, T. Lee, D.-H. Nam, H. Kim*, and C. H. Choi*, “A unifying mechanism for cation effect modulating C1 and C2 productions from CO2 electroreduction.” Nat. Commun., 13, 5482 (2022)
· S.-J. Shin, D. H. Kim, G. Bae, S. Ringe, H. Choi, H.-K. Lim, C. H. Choi*, and H. Kim*, “On the importance of the electric double layer structure in aqueous electrocatalysis.” Nat. Commun., 13, 174 (2022)