Associate Professor

We use computational modelling to probe various chemical processes which are important in the environment, catalysis and nanotechnology. We study small molecules, nano-structures, surfaces or bulk solids, employing electronic structure methods based on Density Functional Theory (DFT) and predict their structures, energies, optical properties etc. We also study electronic transport in molecules and nanostructures to look for systems which can perform molecular electronic functions, like sensing, switching or rectifying. At present, we are interested in theoretical modelling of materials which may have potential application in energy storage devices and exploration of new catalysts for energy conversion, as these problems are at the core of sustainable development.


Main Research Directions

Natural nano-structures for water remediation

Molecular adsorption on surfaces

Metal complexes encapsulated in zeolite pores for catalysis

Materials modelling for energy storage devices

Nanostructures for water remediation

Modelling of nano-electronic devices

Modelling of electronic structure and electronic transport properties of functional molecules, nanoclusters, quantum dots and nano ribbons in two-probe junctions using DFT and NEGF formalism.

Academic Profile

  • Scientist D, 2019-2022, Technical Research Center (TRC), IACS. Jadavpur, Kolkata.
  • Research Associate III, 2015-2019, IACS, Jadavpur, Kolkata.
  • Scientist (DST Fast Track), 2012-2015, IACS, Jadavpur, Kolkata.
  • Research Associate III, 2010-2012, IACS, Jadavpur, Kolkata.
  • Scientist (DST WOS-A), 2007-2010, IACS, Jadavpur, Kolkata.
  • Post Doctoral Researcher, 2004-2006, Nanotechnology Research Institute, AIST, Tsukuba, Japan.


  • PhD, 2004, Theoretical Chemistry, Thesis Supervisor: Professor K. L. Sebastian, Indian Institute of Science (IISc), Bangalore, India.
  • MSc, 1997, Chemistry (Physical Chemistry), University of Calcutta.
  • BSc,1995, Chemistry (Hons.),University of Calcutta.

Recent Journal Publications 
  1. Binding of As3+ and As5+ to Fe(III) Oxyhydroxide Clusters and the Influence of Aluminum Substitution: A Molecular Perspective, S. De Dalui, Bidisa Das J. Phys. Chem. A, 126, 670–684 (2022). http://DOI: 10.1021/acs.jpca.1c08754
  2. Highly Efficient Biofilm Eradication by Antibacterial Two-Dimensional Supramolecular Polymers, A. Mukherjee, R. Barman, Bidisa Das, S. Ghosh, Chem. Mater. , 33, 22, 8656–8665 (2021).
  3. Origin of Intense Luminescence from Supramolecular 2D Molecular Crystals. S. Biswas, G. Manna, Bidisa Das, A. Bhattacharya, A. K. Pal, A. Datta, P. Alam, I. R. Laskar, P. Mondal, M. K. Mukhopadhyay, M. K. Sanyal, S. Acharya, Small, 2103212(1-9) (2021). DOI: 10.1002/smll.202103212
  4. Supramolecular Design Strategies for Color Tuning of Iridium(III) Complexes Using a Common Framework of Cyclometalating Ligands. S. Biswas, Bidisa Das, P. Alam, A. Ghatak, U. K. Ghorai, A. Ghosh, B. B. Das, I. R. Laskar, S. Acharya. J. Phys. Chem. C, 125, 4730-4742 (2021). DOI: 10.1021/acs.jpcc.0c11570
  5. Zeolite-Y Encapsulated Cobalt(II) Schiff-Base Complexes Employed for Photocatalytic Dye-Degradation & Upcycling CO2 . S. Kumari, A. Ramesh, Bidisa Das, S. Ray. Inorg. Chem. Front., 8, 1553-1566 (2021). DOI: 10.1039/D0QI01190H
  6. Electronic structure and transport properties of coupled CdS/ZnSe quantum dots. S. Liebing, T. Hahn, J. Kortus, Bidisa Das, A. Chakraborty, I. Dasgupta, J. of Phys.: Cond. Matt., 33,125002 (2021). DOI: 10.1088/1361-648X/abd5f6
  7. Coagulating and flocculating ferrihydrite: application of zinc acetate salt. S. Islam, S. Das, G. Mishra, Bidisa Das, A. Malakar, I. Carlomagno, C. Meneghini, G. De Giudici, L. P. L. Goncalves, J. P. S. Sousa, Yury V. Kolen’ko, A Cristian Kuncser, S. Ray. Environ. Sci.: Water Res. Technol., 6, 2057-2064 (2020).DOI: 10.1039/D0EW00357C
  8. Molecular Distribution of Indomethacin: Impact on the Precipitation of Glassy Curcumin pH-Responsive Nanoparticles with Enhanced Solubility. K. Sharma, Bidisa Das, P. F. Siril, Crystal Growth & Design, 20, 2377-2389 (2020). DOI: 10.1039/D0EW00357C
  9. An insight into the catalytic activity of palladium Schiff-base complexes towards the Heck coupling reaction: routes via encapsulation in zeolite-Y. S. Kumari, Bidisa Das, S. Ray, Dalton Transactions, 48, 15942 (2019).
  10. Theoretical Study of Formation of Secondary Arsenic Minerals: Scorodite and Pharmacosiderite. Bidisa Das, ACS Earth and Space Chemistry 2, 192, (2019).
  11. Theoretical study of small Iron-oxyhydroxide clusters and formation of Ferrihydrite. Bidisa Das, J. Phys. Chem. A, 122, 652 (2018).DOI:10.1021/acs.jpca.7b09470