Faculty Details

Research Interests:

• Excited state quantum chemistry including non-adiabatic processes in transition metal complexes and biologically relevant organic chromophores.
• QM/MM study of biological reaction mechanism.
• Protein-ligand binding study using molecular dynamics simulations.

Educational and Professional Career:

• Assistant Professor (February 2019- ) Indian Institute of Science Education and Research Tirupati, India
• Postdoctoral Researcher (January 2018-Decemeber 2018) Aix-Marseille University, Marseille, France
• Postdoctoral Researcher (August 2015-October 2017) University of Basel, Basel, Switzerland
• Postdoctoral Researcher (April 2013- July 2015) Goethe University Frankfurt, Frankfurt am Main, Germany
• PhD (December 2008-December 2012) Technical University of Munich, Garching, Germany

Honors and Awards:

• Start-up Research Grant by SERB, Gov. of India
• Marie Sklodowska Curie Seal of Excellence award by European Commission.
• CSIR Junior Research Fellowship.
• Rajiv Gandhi Science Talent Research Scholarship.
• Jawharlal Nehru Centre for Advanced Scientific Research Summer Research Fellowship.

Selected Publications :

• S. Ray, D. Koner and P. Mondal, High-resolution electronic and vibrational spectroscopy of small-to-medium sized molecules with ab initio potential energy surface (2023), Electron. Struct.,5, 013001.
• S. Ray and P. Mondal, Electronic substitution effect on the ground and excited state properties of indole chromophore: A computational study (2022), ChemPhysChem, 24, e202200541.
• S. Das,..,S. Ray and P. Mondal, et al., Why intermolecular nitric oxide (NO) transfer? Exploring the factors and mechanistic aspects of NO transfer reaction(2022), Chem. Sci., 13, 1706.
• P. Mondal, In Silico decryption of serotonin-receptor binding: local non-covalent interaction and long-range conformational changes (2020), RSc. Adv., 10, 37995.
• P. Mondal, K. Schwinn and M. Huix-Rotllant, Impact of the redox state of flavin chromophore on the UV-vis spectra, redox and acidity constants and electron affinity (2020), J. Photochem. Photobiol. A: Chemistry, 387, 112164.
• P. Mondal, G. Granucci, D. Rastädter, M. Persico and I. Burghardt, Azobenzene as a Photoregulator Covalently Attached to RNA : A Quantum Mechanics/Molecular Mechanics Surface Hopping Study, (2018), Chemical Science, 9: 4671.

Teaching:

• • CHM 121 – Physical Chemistry
  • CHM 122 – Chemistry Laboratory I
  • CHM 311/611 – Quantum Chemistry I
  • IDC212 – Computational Methods
  • CHM/PHY 426 – Simulation and Modelling

Open positions: