Computational and physical organic chemistry

Understanding organic and biosynthetic reaction mechanisms through density functional theory (DFT) calculations and molecular dynamics (MD) simulations; applying physical organic chemistry principles to study reactivity and selectivity of chemical reactions; developing new reactions and catalysts through collaborative computational and experimental effort

 

Thermal science and computational materials science

Designing condensed phase materials for thermochemical energy storage; using combined theoretical, computational and experimental techniques to study thermophysical properties of such materials; developing high-throughput computational tools for virtual screening of thermochemical and photochemical energy storage materials

 

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