Role of Computational Modeling in Catalysis, Molecular Gels, and Organic Optoelectronic Materials
13th August 2018, Monday, 03:30‐04:30 pm, ChE Seminar hall
Assistant Professor Neeraj Rai Dave C. Swalm School of Chemical Engineering and Center for Advanced
Vehicular Systems Mississippi State University, USA
Abstract: Computational science is now widely recognized as the third pillar of scientific enquiry. Algorithmic improvements coupled with advances in computer hardware allow us to investigate more complex systems with greater detail. In this talk, I will present application of electronic structure calculations to explore catalytic activity of bimetallic phosphides for hydrodeoxygenation reactions. Followed by application of electronic structure calculations and molecular dynamics simulations to understand the self-assembly of low molecular mass organogelators. In the last part of the talk, I will share some of our recent work on rationalizing performance of dye sensitized solar cells and magnetic properties of conjugated polymers.
Biography: Neeraj Rai obtained bachelor’s degree in Chemical Engineering from Karnataka Regional Engineering College, Surathkal, India in 2000. After short industrial stint in a fertilizer plant (Ammonia/Urea complex), he pursued his research interests first at Indian Institute of Science, Bangalore and later at the University of Minnesota, where he obtained PhD degree in Chemical Physics in 2009. Subsequently, he performed postdoctoral work at the University of Notre Dame and the University of Delaware. In August 2013, he started as an Assistant Professor in the Dave C. Swalm School of Chemical Engineering at Mississippi State University. He received the prestigious US Department of Energy Early Career award in 2017, and the National Science Foundation CAREER award in 2018.