The Computational Chemistry Lab (JJC-Farm) is a part of the Department of Chemical Engineering at the National Taiwan University of Science and Technology (NTUST). Our study aims to better understand the mechanisms of catalytic reactions and design innovative materials for energy storage devices. We are one of the leading groups in computational chemistry and contribute extensively to the materials science. Our applied areas interest are in catalytic conversion of methane, gas capture & storage, gas sensors, and energy storage systems such as lithium-ion (LIB), lithium-Sulphur (Li-S) batteries.  


  • 2021.12.24

Our paper entitled 'The role of π-donors/acceptors in molecular rotors towards development of ambient blue light sensors- A density functional theory study' was published in Mater. Chem. Phys.

  • 2021.06.07

Our paper entitled 'Direct visualization of lattice oxygen evolution and related electronic properties of Li1.2Ni0.2Mn0.6O2 cathode materials' was published in Appl. Surf. Sci.

  • 2021.11.14

Our paper entitled 'Comparable Catalytic Activity of a Low-Cost Catalyst IrO2/TiO2 for Methane Conversion - A Density Functional Theory Study' was published in Appl. Surf. Sci.

  • 2021.11.10

Our paper entitled 'Theoretical insight into hydroxyl production via H2O2 decomposition over the Fe3O4(311) surface' was published in RSC Adv.

  • 2021.11.9

Our paper entitled 'Boron and Nitrogen Codoped Multilayer Graphene as a Counter Electrode: A Combined Theoretical and Experimental Study on Dye-Sensitized Solar Cells under Ambient Light Conditions' was published in J. Phys. Chem. C

  • 2021.05.14

Our paper entitled 'Fluorescence turn-off mechanism of norbornene derived homopolymer – an Al colorimetric and fluorescent chemosensor' was published in Materials Advances