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 […]
Electrifying Inorganic and Organic Synthesis Abstract: Electrochemical synthesis is a powerful tool for formulating functional materials and moleculesbecause it offers an additional level of control over the synthesis relative to its chemical counterpart by fine-tuning mass transfer, potential, or current. Electrochemical synthesis also allows the convenient analysis of chemical reaction thermodynamics and kinetics using the […]
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 […]
“Dissecting Transcriptional Dynamics in Development One Burst at a Time”
“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 […]
“f-Block metal-arene interactions: from inverse sandwiches to redox chemistry” Abstract: Recent years have witnessed the breakthrough of identifying unusual oxidation states of f-block elements in molecular compounds such as divalent rare earth metals and actinides, as well as tetravalent terbium and praseodymium. By taking advantage of the symmetry and energy match between the f/d orbitals […]
“Dissecting Transcriptional Dynamics in Development One Burst at a Time”
“Electrochemical biosensors for viruses and bacteria: new approaches and challenges”
“Earth-Abundant Molecular Catalyst System for the Reduction of Dioxygen and Carbon Dioxide” Abstract: The steady increase in anthropogenic carbon dioxide (CO2) emissions and corresponding atmospheric concentrations continues to generate interest in using CO2 as a liquid fuel and commodity chemical precursor. The conversion of CO2 has the dual benefit of addressing its associated negative environmental […]
"Scanning probe microscopy for physical and chemical property characterizations at the nanoscale"
