Development of theoretical tools | Chemistry and Biochemistry | SIU

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Method developments

Method developments: (a) Methods to identify coherent states in organic small molecule-based materials; (b) Development and construction of activation energy surfaces and reaction energy surfaces in chemical reaction space for catalysis.

 Recent publications related to this research area:

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    Krishanthi C. Weerasinghe, Tianyang Wang, Junpeng Zhuang, Haiya Sun, Dongzhi Liu, Wei Li, Wenping Hu, Xueqin Zhou, Lichang Wang, Chem. Phys. Impact 4(2022)100062-8pgs: “Coherently degenerate state engineering of organic small molecule materials to generate Wannier excitons”.
  • Ruitao Wu and Lichang Wang, ChemPhysChem (2022)e202200132-13pgs: “Insights and Activation Energy Surface of the Dehydrogenation of C2HxO Species in Ethanol Oxidation Reaction on Ir(100)”.