Nareshbabu Kamatham
Postdoc, Chemistry, IIT. Advisor Jean-Luc Ayitou, Ph.D.
Theory-Driven Synthesis of Novel Polyaromatic Triplet Chromophores
Poly-aromatic chromophores (PAC) are actively researched for light-harvesting and optoelectronic applications ranging from photonic devices to solar energy conversion. Often, these applications rely on the behaviors and kinetics of photo-excited species of PAC. To access the long-lived excited species of PAC molecules, one may functionalize the aromatic core of these chromophores with various molecular synthons. Likewise, modifying the intrinsic aromaticity of PAC could help tune their photo-excited state behaviors as well as affect the kinetic of spin-states interconversion. To create a library of novel polyaromatic triplet chromophores, we used computational tools to assess the ground and excited states aromaticity, stability and photophysical properties of the chromophores of interest. On the basis of the computational results, we were able to synthesize a series of chromophores with various degrees of functionality. Furthermore, we used advanced spectroscopy tools to investigate the effects of π-extension and changes in hybridization on the photophysical properties of the chromophores under study.
Soohaeng Yoo Willow
Postdoc, Chemistry, IIT. Advisor David Minh, Ph.D.
Large-scale Monte Carlo Moves for Binding Free Energy calculations
A common problem for binding free energy calculations and other simulations of biological macromolecules is sampling the important configuration space. Molecular systems including ligands and biological macromolecules are specified by many dimensions and their probability distributions are highly complex. In these systems, it is infeasible to use classic pseudo-random number techniques that generate independent and identically distributed samples. Instead, practitioners use methods that generate correlated samples. Unfortunately, results from these techniques can be dependent on the initial configuration. We are planning to develop and perform preliminary tests of a sampling technique that combines information from multiple replicas of a system in different thermodynamic states to enhance sampling in each state. If successful we will apply for external funds to continue methods development and to perform more comprehensive tests.