Quantum Chemical Modeling
Quantum chemical (QC) simulations can provide great insights on experimental observations to further our understanding on the driving force behind the observed reactivity, both electronically and sterically. Our group has the specialty in modeling reaction mechanisms of homogenous catalysis and systems with complex electronic structure using both Density Functional Theory (DFT) and high-level Ab Initio methods such as Complete Active Space SCF (CAS-SCF).
• De Novo Molecular Design
• Understanding Chemical Reactions
a. Quantum Chemical Modeling