Abhishek Kumar Mishra

Abhishek (150*170)Dr Abhishek Kumar Mishra

4CU PDRA 2013-2016


Originally from India, Abhishek is a Computational Materials Scientist working at University College London as a part of computational team working on the 4CU Programme Grant. His research was based on computer simulations of materials properties where particular emphasis is placed on first principles theory. Using a combination of theory and simulation, He aimed to understand and address fundamental problems in materials science and apply the understanding gained in this way towards designing materials that impact the way we live—smart materials for chemical sensing, nanostructured materials, and materials for energy efficiency.

Abhishek’s research expertise is in first-principles based simulation of materials, Density Functional Theory, force field calculations, vibrational dynamics of polymeric systems-Phonon dispersion, IR and Raman spectroscopy. He completed his Ph.D. in  2009 from University of Lucknow, India under the supervision of Prof. Poonam Tandon and worked on Vibrational dynamics and quantum chemical studies of different macromolecular systems. His Ph.D. work included force field calculations and quantum chemical density functional theory based calculations of structural, vibrational and thermodynamical properties analysis of different macromolecular systems. In 2010, he was awarded Young Scientist grant from Department of Science and Technology of Government of India, through which he joined Fast Track Fellow position of three years at Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR), Bangalore, India. Working with Prof. Umesh V. Waghmare at Theoretical Sciences Unit of JNCASR, Abhishek learnt many techniques of computational materials science and worked on different materials including polymers, oxides and nano-materials. Through collaboration with experimental group of Prof. C. N. R. Rao at JNCASR and Prof. T. Pradeep at IIT Madras, he worked on  graphene and graphene based 2-d nanomaterial (Borocarbonitrides)  for its application in electronics, gas sensing and water purification. He also worked as Guest Scientist at International Centre for Theoretical Physics (ICTP), Italy in 2012.

At UCL, Abhishek’s research was on the investigation of the different catalyst behaviour for optimal structures and compositions of the reactive sites, modelling of catalytic conversion of CO2 in the integrated system consisting of both ionic liquid framework and the embedded catalysts.

Abhishek has now moved back to India to take a lectureship.

4CU Publications:

“CuO Surfaces and CO2 Activation: A Dispersion-Corrected DFT+U Study”, A. K. Mishra, A. Roldan, and N. H. de Leeuw, Journal of Physical Chemistry C – DOI: 10.1021/acs.jpcc.5b10431

“Synthesis, characterization and DFT studies of zinc-doped copper oxide nanocrystals for gas sensing applications”, V. Cretu,  V. Postica, A. K. Mishra, M. Hoppe, I. Tiginyanu, Y. K. Mishra, L. Chow,  Nora H. De Leeuw, R. Adelung, and O. Lupan, Journal of Materials Chemistry A  – DOI: 10.1039/C6TA01355D

“A combined EXAFS, XRD, DRIFTS and DFT study of nano copper-based catalysts for CO2 hydrogenation”, M. Bersani, K. Gupta, A. K. Mishra, R. Lanza, S. F. R. Taylor, H.-U. Islam, N. Hollingsworth, C. Hardacre, N. H. de Leeuw and J. A. Darr, ACS Catalysis – DOI: 10.1021/acscatal.6b01529

“Mechanistic insights into the Cu(I) Oxide-catalyzed conversion of CO2  to fuels and chemicals: A DFT Approach”, A. K. Mishra, Nora De Leeuw, Journal of CO2 Utilization – DOI: 10.1016/j.jcou.2016.02.008


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