Past Event: Oden Institute Seminar

Translating the Structural Message Reported in Multi-Modal Spectra

Peter Rossky, Professor of Chemistry and of Chemical and Biomolecular Engineering, Rice University

Abstract

Theoretical methods and algorithms have made great strides in their capacity to faithfully describe complex molecular systems, while, in parallel, there has been an enormous increase in the capability of and access to high performance computing resources. As a result, there is now a realistic expectation that theory and experiment should function in a symbiotic relationship to resolve underlying molecular mechanisms for laboratory phenomena, and, ideally, point to experimental refinements, e.g., of the molecular composition of a material. A key challenge to the implementation of theory is that the molecular structures present are often not a priori known. Hence, one first must calculate, with sufficient accuracy, a set of molecular structures and then use calculations to determine whether these structures lead to observables consistent with experimental measurements. In this talk, I will discuss examples of this process for observed ground and photoexcited state spectra, focusing on the chemical dynamics and distribution of ligands (molecules or atoms that bind reversibly to a chemical surface) for the case of semiconductor nanoparticles. 

 

Biography

Peter Rossky received his undergraduate degree in Chemistry summa cum laude from Cornell University and his Ph.D. in Chemical Physics from Harvard. After postdoctoral research in the area of ionic solution theory, in 1979 he joined the faculty at the University of Texas at Austin, where he last held the M. K. Collie-Welch Regents Chair in Chemistry. In 2014, he joined the faculty at Rice University as the Harry C. and Olga K. Wiess Chair in Natural Sciences, Professor of Chemistry, Professor of Chemical and Biomolecular Engineering, and Dean of the Wiess School of Natural Sciences. He is a leader in theoretical chemical physics and has contributed primarily to the fields of biophysical chemistry, solution chemistry, and molecular spectroscopy, with emphasis on elucidation of the molecular-level description of condensed phase chemical processes in solutions and amorphous materials, especially those where quantum mechanics plays an important role. He is a member of the National Academy of Sciences and the American Academy of Arts and Sciences and a fellow of the American Association for the Advancement of Science and the American Physical Society. Rossky has served on the Editorial Boards for a number of leading chemistry journals; he is currently an Associate Editor for Proceedings of the National Academy of Sciences USA.