Events in physical chemistry.

Modeling Electronic Effects at Materials Interfaces

Abstract: Functionality is imparted by interfaces, and an atomic-scale understanding of interfacial chemical physics is needed to address fundamental questions in energy storage and conversion, sensing, geochemistry, and even the origins of life. These areas are unified by challenges presented by the coupling between solid-state electronic processes and solution-phase chemical dynamics, from electrode-electrolyte interfaces in batteries to liquid-semiconductor interfaces in sensing and catalysis.

Chemistry in nanometer beakers: Towards a theory of reactions in atmospheric aerosol

Abstract: In this talk I will review some of our recent work concerning reactions of trace atmospheric gases with aqueous aerosol. I will discuss some of the theoretical tools we have developed to study reactions in strongly heterogeneous environments, including the use of reactive intermolecular potentials and novel path sampling algorithms. When wedded to a molecular theory of mass transfer kinetics we have developed, these tools enable us to explain the dependence of gas uptake measurements on aerosol composition.

A closer look at molecular self-assembly with the transmission electron microscope

Abstract: Molecular self-assembly is pervasive in the formation of living and synthetic materials. Knowledge gained from research into the principles of molecular self-assembly drives innovation in the biological, chemical, and materials sciences. Self-assembly processes span a wide range of temporal and spatial domains and are often unintuitive and complex. Studying such complex processes requires an arsenal of analytical and computational tools.

Engineering Quantum Properties of Molecular Circuits through Chemical Principles

Abstract: I will describe my lab’s recent progress in demonstrating and controlling quantum phenomena in single molecule junctions. Our past and future efforts are focused along two complementary directions. First, we work to demonstrated how synthetic modification can be leveraged to create functionality, such as quantum sensing, switching and high conductance of topological electronic states in molecules.

Developing Electronic Structure Methods for Solids

Abstract: Materials design in a variety of industries would be helped by the development of new ab initio quantum chemistry methods to model electron-electron interactions in solids. Progress in this area is challenging because of electron correlation and specialized techniques that show potential are coupled cluster theory and quantum Monte Carlo. I will discuss ways in which we are trying to address two barriers preventing the widespread adoption of these methods.


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