Bidisa Das – TCG Crest

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.

Contact: bidisa.das@tcgcrest.org

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

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.

Education

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.

Publications

Recent Journal Publications

Mitigating Dendrite Formation on a Zn Electrode in Aqueous Zinc Chloride by the Competitive Surface Chemistry of an Imidazole Additive, A. Rana, A. Thakare, N. Kumar, B. Mukherjee, A. Torris, Bidisa Das, S. Ogale, A. Banerjee, ACS Appl. Mater. Interfaces, 15, 23093–23103 (2023). https://pubs.acs.org/doi/10.1021/acsami.3c01310
Unlocking the electronic, optical and transport properties of semiconductor coupled quantum dots using first principles methods A. Chakraborty, Bidisa Das, I Dasgupta, J. Quantum Chem, 123, e27101(2023).https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.27101
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
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
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
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
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
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
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
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).
Theoretical Study of Formation of Secondary Arsenic Minerals: Scorodite and Pharmacosiderite. Bidisa Das, ACS Earth and Space Chemistry 2, 192, (2019). https://pubs.acs.org/doi/10.1021/acsearthspacechem.8b00124
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

https://scholar.google.com/citations?user=r5KXTTsAAAAJ&hl=en

https://www.researchgate.net/profile/Bidisa-Das