My research integrates quantum chemistry method development and molecular modeling, emphasizing the application of multiconfigurational wavefunctions coupled with polarizable embedding within a QM/MM framework.
I am currently focused on a new variational implementation of the Multiconfigurational Pair-Density Functional Theory (MC-PDFT). This approach synergizes Complete Active Space Self-Consistent Field (CASSCF) theory—to address static correlation—with Density Functional Theory (DFT), which captures dynamic correlation. The applications focus on bioinorganic systems where conventional DFT struggles, particularly transition-metal-containing metalloenzymes and transition-metal coordination complexes.
