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.
Our paper entitled 'In Situ Spectroscopic and Theoretical Investigation of Methane Activation on IrO2 Nanoparticles: Role of Ir oxidation state on C-H activation' was published in Journal of Catalysis
Dr. KRISHNAN joined our group as a postdoctoral researcher.
Our paper entitled 'Enhancement of chlorobenzene sensing by doping aluminum on nanotubes: A DFT study' was published in Applied Surface Science
Prof. Jiang delivered a Plenary Talk at the 2nd edition of Carbon Nanotubes and Graphene Technologies conference.
Our paper entitled 'Enhanced moisture stability of cesium lead iodide perovskite solar cells: a first-principles molecular dynamics study' was published in Phys. Chem. Chem. Phys.
Our paper entitled 'Silole and selenophene based D-π-A dyes in dye-sensitized solar cells: Insights from optoelectronic and regeneration properties' was published in Dyes and Pigments.