Who We Are
Our research uses computational chemistry to design new catalysts for greener chemical transformations and to study materials with interesting catalytic, magnetic, or chemical applications. We commonly use periodic and non-periodic Density Functional Theory (DFT) and various atomic population analysis methods. We also develop algorithms and distribute software codes for computing net atomic charges, atomic spin moments, effective bond orders, and other atomistic descriptors using the Density Derived Electrostatic and Chemical (DDEC) method. We also study electronic phase transitions in two-dimensional metallized dielectric films for electromagnetic shielding and inductance applications. For more information, please click on one of the above menu items.