Bio
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.
Professional Experience
- Postdoctoral Research Associate at ORNL (2023-present) Work Summary: Dynamic nuclear polarization (DNP)–enhanced neutron biomolecular crystallography method development to locate hydrogen atom positions and detailed characterization of their interactions within biomolecular active sites.
- Graduate Teaching Assistant (2021-2023) n the Physics department at Kent State University.
- Graduate Research Assistant (2019-2021)
Work Summary: The molecular calculations of i) the formation of a twisted intramolecular charge-transfer species and the photo-physical characterization of an organic photoredox catalyst. ii) Anti-oxidative triplet-triplet energy transfer in the Photosynthesis system. iii) The effect and counter effect of triplet formation in BRC for designing the artificial Photosynthesis system. iv) Triplet benchmark study on various OLEDs and TADF materials. v) Implementation of SRSH functional to study the solvated NMR properties. - Graduate Research Assistant (Jun 2020 – May 2021)
Experimental projects with the collaboration of AMLCI & Alpha Micron Institute.
Project summary: Sample preparation and optical measurements of dye (solvated), liquid crystal (LC), and LC+dye mixture. Refractive index measurement of various glass and plastic substrates using the rotating stage. Nano wire coating onto the plastic substrate and their characterizations. - Graduate Teaching Assistant (Aug 2016-May 2019)
Worked in the Physics department at Kent State University. - Lecturer of Physics (2011-2015)
2013-2015, Savar Model College, Dhaka, Bangladesh
2011-2012, Green University of Bangladesh
Course Taught: College Physics I and II, Optics, Electricity and Magnetism. Phy lab I and II.
Awards
- 2003-07______Board Scholarship for H. S. C. result
- 2004-07______General Scholarship for B. Sc result
- 2008-09_____General Scholarship for M. Sc result
- 2011-12_____NISCT Fellowship for M. Phil Research
- 2019______The Best Poster Award in PiNO conference
Education
- 2023 Ph.D.____Kent State University (Physics)
- 2016-2021 MA____Kent State University (Physics)
- 2011-2015 M. Phil____Bangladesh University of Engineering and Technology (BUET) (Physics)
- 2009-2010 M.S._____Jahangirnagar University, Bangladesh (Physics)
- 2004-2009 B.Sc._____Jahangirnagar University, Bangladesh (Physics)
Other Publications
- Hydrogen density mapping in biomolecular crystals through dynamic nuclear polarization, Khadiza Begam 1, Zachary Morgan 2, Dean A A Myles 2, Jens Glaser 1, Acta Crystallogr D Struct Biol, 81(Pt 12):758-768 (Dec 1, 2025).
- Antioxidative Triplet Excitation Energy Transfer in Bacterial Reaction Center Using a Screened Range Separated Hybrid Functional, K Begam, H Aksu, BD Dunietz, The Journal of Physical Chemistry B (2024).
- Solvent dependent nuclear magnetic resonance molecular parameters based on a polarization consistent screened range separated hybrid density functional theory framework, K Begam, L Cohen, G Goobes, BD Dunietz, Journal of Chemical Theory and Computation 18 (9), 5259-5266(2022).
- Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package, E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ...,The Journal of chemical physics 155 (8) (2021).
- Screened range-separated hybrid functional with polarizable continuum model overcomes challenges in describing triplet excitations in the condensed phase using TDDFT, K Begam, S Bhandari, B Maiti, BD Dunietz, Journal of Chemical Theory and Computation 16 (5), 3287-3293(2020).
- Discovery and characterization of an acridine radical photoreductant, IA MacKenzie, L Wang, NPR Onuska, OF Williams, K Begam, AM Moran, ...Nature 580 (7801), 76-80 (2020).
- Natural radioactivity level of 238U, 232Th, and 40K in baby food and committed annual effective dose assessment in Bangladesh, K Begam, MM Rahman, MA Kabir, U Tamim, SM Hossain, A Begum, International Journal of Environmental Monitoring and Analysis 8 (6), 187 (2020).
- Properties of proton exchange membranes poly-ethylene terephthalate (PET) films developed by gamma radiation induced grafting and sulfonation technique, K Begam, MA Kabir, MM Rahman, MA Hossain, MA Khan, Physics and Materials Chemistry 1 (2), 13-20 (2013).