Dr. Arun K Manna

Associate Professor

Areas of Interest : Computational Studies based on Ab Initio Methods and Molecular Dynamics Simulations

  • Optoelectronics, Photovoltaics and Photocatalysts
  • Electronic Transport, Spintronics and Thermoelectric
  • Materials for Renewable, Sustainable Energy and Environment, and also for Health-Care Applications
  • Functional Molecules, Crystals and Nanoscale Materials


  • Ph.D, Theoretical and Computational Chemistry, JNCASR, Bangalore, India (2012)
  • M.Sc, Chemistry (Physical Chemistry Specialization), Jadavpur University, Kolkata, India (2007)
  • B.Sc, Chemistry, Jadavpur University, Kolkata, India (2005)

Professional Experience

  • Assistant Professor (2017-): Department of Chemistry, IIT Tirupati, India
  • Post-Doc (2015-2017): Department of Materials and Interfaces, Weizmann Institute of Science, Israel.
  • Post-Doc (2012-2014): Department of Chemistry and Biochemistry, Kent State University, United States

Latest Publications

  • Ahmed, R.; Manna, A. K. Molecular-Scale Engineering of the Charge-Transfer Excited States in Non-Covalently Bound Zn-Porphyrin and Carbon Fullerene Based Donor-Acceptor Complex. Phys. Chem. Chem. Phys. 2020, 22 (26), 14822-14831.
  • Ali, S. Y.; Reddy, K. D.; Manna, A. K. Structural, Electronic, and Spectral Properties of Metal Dimethylglyoximato [M(DMG)2; M = Ni2+, Cu2+] Complexes: A Comparative Theoretical Study. J. Phys. Chem. A 2019, 123 (42), 9166-9174.
  • Manna, A. K.; Refaely-Abramson, S.; Reilly, A. M.; Tkatchenko, A.; Neaton, J. B.; Kronik, L. Quantitative prediction of optical absorption in molecular solids from an optimally-tuned screened range-separated hybrid functional. J. Chem. Theory Comput. 2018, 14 (6), 2919-2929.
  • Mondal, P. C.; Singh, V.; Manna, A. K.; Zharnikov, M. Covalently Assembled Monolayers of Homo‐ and Heteroleptic Fe II‐Terpyridyl Complexes on SiOx and ITO‐Coated Glass Substrates: An Experimental and Theoretical Study. ChemPhysChem 2017, 18, 3407-3415.
  • Maiti, B.; Manna, A. K.; McCleese, C.; Doane, T. L.; Chakrapani, S.; Burda, C.; Dunietz, B. D. Photoinduced Homolytic Bond Cleavage of the Central Si–C Bond in Porphyrin Macrocycles Is a Charge Polarization Driven Process. J. Phys. Chem. A 2016, 120 (39), 7634-7640.
  • Manna, A. K.; Desinghu, B.; Cheung, M. S.; Dunietz, B. D. Unraveling the mechanism of photoinduced charge-transfer in carotenoid-porphyrin-C60 molecular triad. J. Phys. Chem. Lett. 2015, 6 (7), 1231-1237.

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