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De Novo Molecular Design

Virtual High Throughput Screening (VHTS)

The vast chemical space has hindered the exhaustive exploration of it for any particular property or reaction of interest. With the emergence of quantum chemistry (QC) and the growing computing power, thousands of QC simulations can be readily performed per day to test candidate molecules for the desired properties and reactions in silico. Virtual high throughput screening (VHTS) hence has become a routine to narrow down regions of the vast chemical space prior to synthetic explorations. Challenges our group aim to solve are pertained to global energy supplies with particular focuses on 1) selective oxidation of CH₄ to CH₃OH, 2) H₂O oxidation, and 3) oxidation of NH₃ to N₂.

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