Khadiza Begam

As a postdoctoral research associate in ORNL’s Advanced Computing for Chemistry and Materials Group (NCCS), I am developing virtual instrumentation for dynamic nuclear polarization (DNP) to support neutron protein crystallography. My work focuses on (nuclear spin) polarization calibration and hydrogen density mapping to locate hydrogen atoms, a key step for understanding biomolecular interactions in applications ranging from drug design to hydrogen fuel generation.

Before joining ORNL, I completed my Ph.D. in Physics at Kent State University (December 2023), where I focused on electronic structure theory, condensed-phase spectral simulations, and quantum mechanical modeling of charge and energy transfer processes, solvated NMR method implementation, and applications. I also worked on materials synthesis and characterization, including polymer-based proton exchange membranes, impedance spectroscopy, neutron activation analysis (NAA), refractive index measurements, and spectroscopic studies of liquid crystals and dye mixtures. More details are available on my Google Scholar page. I am passionate about fundamental research, method development, and new collaborative opportunities.

In addition to my research activities, I contribute to social activities and community services.