PI: Kirill Prozument, CSE

Description: Our research is focused on understanding the mechanisms and controlling the output of chemical reactions relevant to development of new energy sources. We use a variety of experimental methods such as molecular beams flow reactors to prepare well-characterized gas-phase molecular samples. We study photo-initiated (photolysis) and thermal (pyrolysis) reactions. The state-of-the art chirped-pulse (CP) Fourier transform millimeter-wave spectroscopy is our central method for investigating the chemical reactions. Broadband CP spectroscopy is generating vast amounts of useful experimental data that are pure rotational spectra with ~10^5 resolution elements and thousands of lines in each spectrum. To automate analysis of such experimental output we are developing an artificial neural network for spectral analysis called Spectranne. The first results are promising and continuation and expansion of the project seems to be justified. Once the reaction products are identified and quantified, it is necessary to compare the experimental results with theoretical models. I am collaborating with outstanding theoreticians in our gas-phase chemical physics group at CSE who run state-of-the-art ab initio and RRKM calculations, Active Thermochemical Tables evaluations of the reaction enthalpies, and accurate kinetic models. Looking into the future, I am interested in exploring the opportunities that quantum computing may bring to theoretical chemistry.

Testbed: Nvidia DGX, Atos QLM.