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04/04/2016
Recent research from the research group of Professor
Pragya Verma has been awarded the Richard D. Amelar and Arthur S. Lodge Fellowship for Outstanding Collaborative Research in Materials. This award is given to a student whose research interests encompass the overlapping scope of chemistry and chemical engineering and materials science. Award winners must have demonstrated excellence in their area of interest and a willingness to collaborate with other students and/or research groups.
Pragya is a fifth-year graduate student working with Professor Donald Truhlar. Her research interests encompass theoretical chemistry and computational materials science. Currently, she is focusing on understanding gas separation by, catalysis on, and magnetic properties of nanoporous materials known as metal-organic frameworks (MOFs). She is working on benchmarking theoretical methods and quantum chemistry packages, and developing a new density functional to find improved ways to tackle challenging problems in transition metal catalysis and magnetism in complex systems.
Her major collaborations have been with the theoretical chemistry groups in the Department of Chemistry, including the Nanoporous Materials Genome Center and the Inorganometallic Catalyst Design Center, and with Professor Jeff Long's group at the University of California, Berkeley. Pragya’s most recent collaborative work has been with the Long and Chemistry Professor Laura Gagliardi groups to explore the mechanism of C-H bond activation of hydrocarbons catalyzed by fleeting Fe(IV)-O intermediates formed in an iron-based MOF [1, 2]. A detailed mechanism of the catalytic conversion in the MOF was investigated by employing both Kohn-Sham density functional theory and multi-configuration wave function theory. She is working on tuning the catalytic properties of iron-based MOFs for C-H bond activation by changing their linkers. Currently, Pragya has 10 publications, five of which she is the lead author. They have already been cited 115 times.
Her adviser Professor Truhlar said: "Ms Verma has performed outstanding research in coordination polymers, in particular in metal-organic frameworks. . . . She has also contributed to our studies of the design of improved exchange-correlation functionals for density functional theory, which is a leading theoretical tool in materials science."
Pragya was born in India, and she obtained her undergraduate degree from the Indian Institute of Technology Bombay. Beside chemistry, she enjoys dancing.
The Richard D. Amelar and Arthur S. Lodge Fellowship for Outstanding Collaborative Research in Materials was created by Susanna and Timothy Lodge in honor of their fathers who were accomplished scientists. It includes a $3,500 award.
Details of the study were published in:
[1] Xiao, D. J.; Bloch, E. D.; Mason, J. A.; Queen, W. L.; Hudson, M. R.; Planas, N.; Borycz, J.; Dzubak, A. L.; Verma, P.; Lee, K.; Bonino, F.; Crocellà, V.; Yano, J.; Bordiga, S.; Truhlar, D. G.; Gagliardi, L.; Brown, C. M.; Long, J. R. Selective Oxidation of Ethane to Ethanol by Nitrous Oxide in a Metal-Organic Framework with Coordinatively-Unsaturated Iron(II) Sites. Nature Chem. 2014, 6, 590-595.
[2] Verma, P.; Vogiatzis, K. D.; Planas, N.; Borycz, J.; Xiao, D. J.; Long, J. R.; Gagliardi, L.; Truhlar, D. G. Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)-Oxo Sites in Magnesium-Diluted Fe2(dobdc). J. Am. Chem. Soc. 2015, 137, 5770-5781
