General Colloquium:

January 31 - 4:00pm Phys 223
(Coffee at 3:30p.m. in room 242)

Jorge H. Rodríguez

Physics Department, Purdue University

(Bio)molecular Electronic Structure

Investigation of the electronic structure of (bio)molecules is essential for understanding many of their physicochemical and spectroscopic properties. Polynuclear metal centers in proteins, in particular, often display rich optical spectra and a remarkably complex antiferromagnetic or ferromagnetic structure. Although such properties have been probed by several experimental techniques, their fundamental physical origin is not well understood. By solving the Schrödinger equation to some level of approximation first-principle methods, in conjunction with high performance supercomputers, can provide significant insight about the electronic structure of (bio)molecular systems. We will report results based on density functional theory and other computational methods which have given significant insight about the (anti)ferromagnetic ordering and spectroscopic properties of active sites in binuclear iron proteins and other molecular structures.

Website

http://www.physics.purdue.edu/faculty/rodriguez