Theoretical Development of Nonlinear Surface-Selective Spectroscopies of Hydrogen-Bonded Systems

Wayne State University, Detroit MI

Investigators

Abstract

Vladimir Chernyak of Wayne State University is supported by an award from the Theoretical and Computational Chemistry program for research to develop methods to characterize surface-selective spectroscopic information, particularly for hydrogen-bonded systems. The work is specifically focused on the development of models for ultrafast dynamics of these systems and includes: (i) the development and validation of time-resolved, even-order nonlinear spectroscopic techniques capable of background-free detection of the surface signal; (ii) development of efficient signal processing algorithms; and (iii) development of reduced-dimensionality classical and semi-classical stochastic models for ultrafast dynamics including quantum effects. Hydrogen bonding is one of the fundamental non-covalent interactions that occur in chemistry and biology and is responsible for many unique properties of molecular assemblies. Understanding the general dynamical features of complex hydrogen-bonded systems will help us understand biomolecular systems in general and will also aid in developing new technological applications that rest on an improved understanding of this important chemical interaction. The theoretical approaches and methods for processing experimental data that are being developed in this work are critical for interpreting experiments but may also be extended to other types of studies such as single-molecule spectroscopy, optical fiber communications and light and energy conversion in a variety of technological applications. Chernyak is involving under-represented minority high school students in his research group through a "High School Student Apprentice Program" run by the Detroit Public School System. The work is, thus, having a broader impact both on the development of new technology and on the training of a diverse scientific workforce.