Home > Academics > Academic Units > Departments > Chemical Engineering > Parag Arvind Deshpande
Associate Professor
Chemical Engineering
We are a small research group located in 301 and 302 in the Department of Chemical Engineering, Indian Institute of Technology Kharagpur. We work at the interface of chemistry, biology, materials science and chemical engineering taking advantage of the concepts from the different disciplines for handling interesting scientific problems. The group is interested in developing molecular level insights into chemical and biological phenomena using first-principles quantum mechanical calculations. We will be happy to hear from you should you have any query regarding the methodologies.
On Stability of hydroxyl groups on substituted titania by Phani Kumar V., Deshpande P. A. Physical Chemistry Chemical Physics - (2020)
CO oxidation over Ce1-xPdxO2-delta takes place via vacancy hopping by Pentyala P., Deshpande P. A. Industrial and Engineering Chemistry Research - (2019)
Dry reforming activity due to ionic Ru in La1.99Ru0.01O3: Role of specific carbonates by Gangwar B. P., Pentyala P. , Tiwari K. , Biswas K. , Sharma S. , Deshpande P. A. Physical Chemistry Chemical Physics - (2019)
La0.80Sr0.20CoO3 as a Noble Metal-Free Catalyst for the Direct Oxidation of Formic Acid under zero Applied Potential by Bisht A., Pentyala P. , Deshpande P. A., Sharma S. Electrochemistry Communications - (2019)
Structural and Electronic Properties of Chemically Modified Fullerenes by Padole M. C., Deshpande P. A. Molecular Simulation - (2019)
Synergistic Effect of Metal-Nonmetal Substitution on Oxygen Activation in Pd/C- and Pd/N-substituted TiO2 by Phani Kumar V., Deshpande P. A. Computational Materials Science - (2019)
Computational insights into crystal plane dependence of thermal and photoresponse of pure and palladium-substituted titania by Phani Kumar V. S., Deshpande P. A. Computational Materials Science - (2018)
DFT reveals concentration-dependent cathodic/anodic behaviour of lithiated titania by Phani Kumar V., Deshpande P. A. Materials Research Express - (2018)
QM/MM analysis of effect of divalent metal ions on OPRT action by Deshpande P. A., Subrahmanyeswara Rao N. N. Computational Biology and Chemistry - (2018)
QM/MM reveals the sequence of substrate binding during OPRT action by Subrahmanyeswara Rao N. N., Deshpande P. A. Computational Biology and Chemistry - (2018)
Development of Nanoporous Geopolymeric Catalysts for Industrially Relevant Liquid-Phase Reactions Science and Engineering Research Board (SERB)
Phanikumar Pentyala
Area of Research: Computational analysis of multicomponent catalysts
Ankita Agarwal
Area of Research: Computational Biology
Karri Sesha Surya Varaprasad Reddy
Area of Research: Computational catalysis
Shashi Kumar
Area of Research: Biomolecular simulations
Saroj Kumari
Area of Research: Computational catalysis
Swayam Prabha Misra
Area of Research: Computational catalysis
