Chemistry Colloquium: Dr. Samer Gozem

The Department of Chemistry in the College of Arts and Sciences is pleased to welcome Dr. Samer Gozem, an Assistant Professor at Georgia State University.

Title: Spectroscopy in the Condensed Phase: Commecting Theory and Experiments

Abstract

UV-visible and photoelectron spectroscopy are powerful tools for probing the electronic structure of matter from the subatomic to the bulk scale. Experimental spectra encode important information about the molecule as energy-dependent absorption intensities (typically reported as molar attenuation coefficients or cross sections). Quantum chemical calculations often hold the key to translating those spectral signals into information about molecular structure and properties. However, while energies and transition strengths can be predicted from first principles, connecting computed and experimental quantities is not always straightforward, especially for experiments in the condensed phase where the spectra are shifted and broadened by intermolecular interactions. This is discussed in the first part of the talk, which will serve as a pedagogical account of computational spectroscopy. In the second part of the presentation, we discuss the Average Solvent Electrostatic Configuration (ASEC) hybrid quantum mechanical/molecular mechanical (QM/MM) approach and some of its recent applications to understanding the effect of a solvent (or a protein) on the spectroscopic properties of a solute (or cofactor).