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Department of

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Prasenjit Ghosh

Associate Professor


Atomistic modeling of materials


Prasenjit Ghosh obtained his PhD in Computational Material Science in 2007 from the Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore under the guidance of Prof Shobhana Narasimhan and Umesh V. Waghmare. He was a postdoctoral research fellow at the Condensed Matter and Statistical Physics Section of The Abdus Salam International Centre for Theoretical Physics from September 2007 to August 2010 before joining IISER Pune in September 2010.


Computational Material Science

The computational material science group led by Dr. Prasenjit Ghosh is interested in having a microscopic understanding of the physics and chemistry of materials (from zero dimensional clusters/molecules to three dimensional bulk) and how they interact with their environment, using first principles based computational methods. These calculations provide us important information about materials that are often difficult or inaccessible to experimentalists. In all the research projects our ultimate goal is to delve into the depths of the molecular and detailed microscopic interactions that occur, to elucidate the richness and complexity of nature. The knowledge gained from such studies is deployed in designing novel materials with improved/new properties. In particular, the group are interested in materials that have applications in heterogeneous catalysis, photo- and electro-catalysis, thermoelectrics and photovoltaics.

Since the physical processes associated with the above mentioned applications are complex, spanning over several length and time-scales, we use a variety of state-of-the-art computational techniques, namely, density functional theory (DFT), time-dependent DFT, molecular dynamics (Born-Oppenheimer MD, Quantum Mechanics Molecular Mechanics), nudged elastic band method, Kinetic Monte Carlo Simulations etc. Considering the fact that this area of research has a lot of applications, our group also collaborates actively with experimentalists, both in academia and industry.

Selected Publications

Kuriakose, N., Mondal U. and Ghosh P. (2021). CH4 Activation and C-C coupling on Ti2C(100) Surface in presence of intrinsic C-vacancies: Is excess good? Journal of Materials Chemistry A  Link

Sharma, G., Pandey, V. K., Datta S. and Ghosh P. Effect of Electron-Phonon Coupling on Transport Properties of Monolayers of ZrS2, BiI3 and PbI2: A thermoelectric Perspective, Phys. Chem. Chem. Phys. 23: 11663.

Hardikar, R. P., Mondal, U., Thakkar, F., Roy S. and Ghosh P. (2019). Theoretical Investigations of a Platinum-water Interface Using Quantum Mechanics Molecular Mechanics Based Molecular Dynamics Simulations. Physical Chemistry Chemical Physics 21: 24345 . (2019 HOT PCCP article)

Sappati, S., Hassanali, A., Gebauer, R., Ghosh, P. (2016). Nuclear Quantum Effects in an HIV/Cancer Inhibitor: The Case of Ellipticine. Journal of Chemical Physics 145: 205102. ( Selected as 2016 Editors’ Choice article.)

Ghosh, P., Camellone, M. F., and Stefano, F. (2013). Fluxionality of Au clusters at ceria surfaces during CO oxidation: relationships among reactivity, size, cohesion, and surface defects from DFT simulations. Journal of Physical Chemistry Letters 4: 2256.

Joshi, N., Ballav, N. and Ghosh, P. (2012) Hydrogen-induced reversal of spin alignment in graphene supported on Ni(111) surface. Phys. Rev. B 86: 121411(R).