Public profile
Biography
The Shee Lab aspires to develop and apply ab initio computational methods to accurately model chemical systems exhibiting both weak and strong correlations. In particular, we are most interested in the electronic structure of transition metal and f-block compounds in the contexts of chemical catalysis and magnetism, and specialize in quantum Monte Carlo techniques and algorithms amenable to quantum computation. Related research interests involve nuclear quantum effects, (anti)aromaticity, and the development of semi-classical potentials for the simulation of, e.g., metal cofactors in drug design and metal organic frameworks.
Research areas
Theoretical Chemistry, Chemistry of Life, Chemistry for Energy and Sustainability