Developing Highly Efficient Electronic Structure Theory Methods for Large Scale Simulations Electronic structure simulations are now becoming an indispensable tool in chemistry research. The overall goal is to develop methods that give accurate results without sacrificing efficiency. In our group, we incorporate various computational techniques to drastically reduce the cost of simulations. This allows us […]

Chemical Change in Protein Molecular Dynamics: Developing Computational Tools for Metal Binding and pH Sensitivity Molecular dynamics (MD) is a powerful tool to study atomic scale changes in proteins underpinning biological pathways. However, simulations traditionally sample a fixed chemical state and struggle to achieve quantitatively accurate energies, making comparisons of different chemical ensembles challenging. Hybrid […]

The Center for Integrated Catalysis is hosting a new seminar series called the "Careers in Green Chemistry." With these webinars, we aim to bring speakers from a wide variety of careers, linked through green chemistry, to come talk about their current job as well as the career path that led them to that position. We are pleased […]

“Tuning the Excitonic Properties of 2-Dimensional Molecular Aggregates across the Visible and Shortwave Infrared”  Molecular aggregates are non-covalent self-assemblies of chromophores wherein transition dipole moments of individual molecules couple coherently over long distances, forming delocalized excitons. This imparts exciting photophysical properties such as extreme blue or red shifts (seen in H- or J-aggregates respectively), narrow […]

“Invention of Catalysts for Synthesis of New Plastics” Abstract: This presentation will begin with a brief discussion of the properties of polyethylene and the synthesis of various forms of polyethylene via early metal catalysts and via free radical processes. Following this short discussion, I will discuss our thought processes in developing late metal olefin polymerization […]