Bio
As a Postdoctoral Research Associate at ORNL's Advanced Computing for Chemistry and Materials Group at the National Center for Computational Sciences (NCCS), I am working toward a virtual instrumentation of dynamic nuclear polarization (DNP) to enable neutron crystallography. My research will advance the computational methods for characterizing the proton contributions and interactions at the active sites of biomolecular systems.
Before joining ORNL, I completed my Ph.D. (Physics) from Kent State University in December 2023. My graduate research focused on electronic structure calculations, condensed phase spectral calculations, and quantum mechanical modeling to study the intra and intermolecular charge & energy transfer, transport mechanisms, solvated NMR method implementation, and applications. Besides computational research, I worked on material development and characterizations, such as polymer-based proton exchange membrane synthesis, impedance analysis, neutron activation analysis (NAA), refractive index measurement, spectroscopic measurements of anisotropic liquid crystals and dye mixtures, etc. More about my research can be found on my Google Scholar page (mentioned below). I am enthusiastic about fundamental research and method development.
In addition to my research activities, I contribute to social activities. I also communicate and collaborate with others to continue my self-development.
Professional Experience
- Postdoctoral Research Associate at ORNL--Currently Work Summary: Neutron crystallography of dynamic nuclear polarization (DNP) techniques to advance computational methods for characterizing proton contributions and interactions at biomolecular active sites.
- 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 and 2021-2023)
Worked in the Physics department at Kent State University.
Course Taught: PHY-13021 & 13022 labs, College Physics II, 7 IDEAS THAT SHOOK UNIVERSE. - 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
- 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).