The Shee Lab
Quantum Chemistry | Quantum Monte Carlo | Strong Correlation
The correlated dance of electrons and protons grows all the more marvelous as one descends the periodic table to transition metal, lanthanide, and actinide elements. However, the standard computational chemistry toolbox is frustratingly limited and often unreliable beyond the main group. We aspire to create powerful new methods grounded in chemical and physical insights to understand and predict such phenomena from first principles, using both classical and quantum computation. Target applications span the areas of chemical and biological catalysis (including photocatalysis), proton tunneling, drug discovery, energy storage, and quantum information.