Parag A. Deshpande is a Associate professor,Indian Institute of Technology Kharagpur,India

Parag A. Deshpande

Associate professor

Organizing Committee


Indian Institute of Technology Kharagpur


Dr. Parag A. Deshpande is an associate professor of chemical engineering at the Indian Institute of Technology Kharagpur, India. He received his doctoral degree from the Indian Institute of Science Bangalore, India, working towards the development of novel catalysts for clean energy and environmental applications. He was the recipient of Bristol-Myers Squibb fellowship and the N. R. Kuloor memorial best thesis award for his doctoral work. He spent an year at Northwestern University, IL, USA, as a postdoctoral fellow working towards the understanding of biological systems of environmental interests using quantum chemical calculations. He currently supervises a research group at the Indian Institute of Technology Kharagpur which specializes in implementing density functional theory methods to catalytic and biocatalytic systems with special focus on biomimetic catalysis. He has successfully received and completed multiple competitive research grants. He is a recipient of 2020-21 Fulbright-Nehru fellowship and is a two-time recipient of DAAD fellowship. He is also associated with Center for Theoretical Studies and Center for Computational and Data Sciences of IIT Kharagpur for various research and academic activities.


Selected publications: 1. Phani Kumar, V.S., Deshpande, P.A. On Stability of hydroxyl groups on substituted titania (2020) Physical Chemistry Chemical Physics. 22, pp. 1250-1257. 2. Gangwar, B.P., Phanikumar, P., Tiwari, K., Biswas, K., Sharma, S., Deshpande, P.A. Dry reforming activity due to ionic Ru in La1.99Ru0.01O3 : Role of specific carbonates (2019) Physical Chemistry Chemical Physics. 21, pp. 16726-16736. 3. Phanikumar, P., Deshpande, P.A. CO oxidation over Ce1−xPdxO2−δ takes place via vacancy hopping (2019) Industrial and Engineering Chemistry Research, 58, pp. 7964-7972. 4. Phani Kumar, V.S., Deshpande, P.A. Synergistic effect of metal-nonmetal substitution on oxygen activation in Pd/C- and Pd/N-substituted TiO 2 (2019) Computational Materials Science, 162, pp. 349-358. 5. Padole, M.C., Deshpande, P.A. Structural and electronic properties of chemically modified fullerenes (2019) Molecular Simulation, 45, pp. 623-635. 6. Bisht, A., Phanikumar, P., Deshpande, P.A., Sharma, S. La 0.80 Sr 0.20 CoO 3 as a noble metal-free catalyst for the direct Oxidation of formic acid under zero applied potential (2019) Electrochemistry Communications, 99, pp. 1-4. 7. Phani Kumar, V.S., Arya, R., Deshpande, P.A. Computational insights into crystal plane dependence of thermal activity of anion (C and N)-substituted titania (2017) Physical Chemistry Chemical Physics, 19, pp. 31452-31460. 8. Verma, M., Deshpande, P.A. Computational insights into biomimetic CO2 hydration activities of (poly)borate ions (2017) Journal of Physical Chemistry C, 121, pp. 17197-17206. 9. Palode, M.C., Deshpande, P.A. Adsorption of C2 gases over CeO2-based catalysts: Synergism of cationic sites and anionic vacancies (2017) Physical Chemistry Chemical Physics, 19, pp. 14148-14159. 10. Verma, M., Deshpande, P.A. Mechanistic insights into biomimetic carbonic anhydrase action catalyzed by doped carbon nanotube and graphene (2017) Physical Chemistry Chemical Physics, 19, pp. 8757-8767.


Ph.D - Chemical Engineering, Indian Institute of Science Bangalore, India


Computational catalysis Computational materials science Biomolecular simulations


- 2020-2021 Fulbright-Nehru academic and professional excellence fellowship - DAAD exchange of faculty fellowship 2019 - DAAD exchange of faculty fellowship 2015 - DST Fast-Track scheme for young scientists (2013-2016) - India-Austria collaborative research grant 2013-14 - N. R. Kuloor medal for best Ph. D. thesis in the Department of Chemical Engineering, Indian Institute of Science, Bangalore. - Bristol-Myers Squibb fellowship for doctoral studies (2009-2011). - University gold medal for chemical engineering for undergraduate degree (2007).


Technische Universitat Graz, Austria Technische Universitat Berlin, Germany Karlsruhe Institute of Technology, Germany Indian Institute of Technology Gandhinagar, India