In our group we employ computational chemistry to solve various problems focusing on two major areas: (I) complex electronic structures of f-block compounds and (II) rational design of charge carriers for next-generation energy storage.

     (I) Research on f-block materials is relatively new due to their scarcity and strange behavior, but it has garnered a vast amount of attention in recent decades due to technological enhancements. Over the past few years, lanthanides have been used as optical devices (such as lasers, night vision goggles, and phosphorescent materials), catalysts in petroleum refining, and a tool for imparting strength to metal alloys. Actinides are most recognizable for their use as nuclear fuel, but they are also used for a variety of technologies, such as cardiac pacemakers and smoke alarms. There is a tremendous interest in improving chemical separation techniques and coordination chemistry of actinides in order to facilitate a more efficient disposal of nuclear waste. In our research, we elucidate the behavior of lanthanides and actinides in relation to their chemical reactivity, redox properties, electronic structure, spectroscopic features, and unique multi-nodal metal-ligand bonding interactions.

     (II) Energy consumption in recent decades has increased dramatically, which has had an enormous effect on the environment. To combat this ever growing need for more energy and strain on the environment, alternative and renewable fuel sources have garnered a large amount of attention. While there are plenty of devices currently available to provide renewable energy, storage of the energy proves to be a difficult task. One of the most promising future technologies for large-scale energy storage is the redox flow battery (RFB). In our research, we computationally assess various factors to increase the efficiency of RFBs including redox potentials, stability, and solubility of the redox active species and also complement theoretical instigations with experimental validation through well-established collaborations with universities and national laboratories. Our research is crucial for making the environment a cleaner and safer place for future generations.

Research Interests

Heavy Element Chemistry




Energy Storage