Research @ Chemistry

The Department of Chemistry, IIT Bhilai carries research in wide areas of chemistry involving inorganic and organometallic chemistry, polymer chemistry, halide perovskite solar-cells, bionanotechnology, photoactive metal-organic hybrid materials, theoretical and computational chemistry, total synthesis and antibiotics, molecular modeling in drug design, molecular dynamics simulations and bioinformatics. The department offers Ph.D. programs in these fields. The department has state-of-the-art research facilities for carrying research and distinguished faculty members in these fields.

Research Focus

Inorganic and organometallic chemistry

  • Inorganic and Organometallic Chemistry
  • Organometallic Catalysis and Mechanistic Study
  • Transition Metal Catalysis
  • Green and Sustainable Chemistry

Polymer Chemistry

  • Bio-inspired Macromolecules
  • Multi-stimuli Responsive Materials
  • Industrially-relevant Polymerization Process
  • CO2 Capture and Reuse

Hybrid Organic-Inorganic Composite Systems

  • Low-dimensional Halide Perovskites for Light Driven Multi-Functional Applications
  • Hybrid Organic/Inorganic Composite based Solar Cells
  • Hierarchical Oxide Nanostructures for Photocatalysis
  • Quantum dots


  • Stimuli-responsive drug delivery systems
  • Biosensors for disease diagnostics
  • Enzymology
  • Frugal Biomaterials

Inorganic and Metal-Organic Chemistry

  • Metal complexes and Coordination polymers
  • Photochemical reactions
  • Crystal engineering
  • Optical and nonlinear optical properties

Computational Chemistry

  • Theoretical development of ensemble density functional theory
  • Theoretical development of nonlinear optical properties
  • Reaction mechanism
  • Gas storage materials

Organic Synthesis and Antibiotics

  • Synthetic Methodology and Catalysis
  • Asymmetric Synthesis and photocatalysis
  • Total Synthesis of Natural Products
  • Development of Novel Antibiotics

Molecular Modeling and Bioinformatics

  • Computational drug designing
  • Molecular dynamics simulations of protein complexes
  • Antibacterial and anti-Alzheimer’s drug discovery
  • Computational physical chemistry
  • Sequencing and their functional characterization
  • Computational medicinal chemistry and cheminformatics
  • Exploring natural products for remedial effects.
  • QSAR, pharmacophore and similarity search of ligands
  • Molecular docking and MMGBSA calculations
  • Virtual screening of compound libraries

Bioinorganic Chemistry

  • Iron-Based PARACEST and T1-MRI-Contrast Agents for early-stage cancer imaging - Optical imaging probes for cancer cell imaging
  • Bioinspired Small molecules activation (Dioxygen and CO2) by Fe, Cu and Ni complexes
Publications (Journals)

S. S. Rajput, and M. M. Alam*, "Designing a Propellane-Based Nonlinear Optically Active System Absorbing in Three Different Wavelength Regions" (Accepted, 2022, ChemPhysChem, DOI:

Bartosz Krajewski, S. S. Rajput, Marta Chołuj, Elżbieta Wojaczyńska, Andrzej Miniewicz, M. M. Alam*, Robert Zaleśny*, First-order hyperpolarizabilities of propellanes: Elucidating structure-property relationships. Phys. Chem. Chem. Phys., 2022,24, 13534-13541(

P. Das, S. S. Rajput, M. Das, S. Laha, I. Choudhuri, N. Bhattacharyya, A. Das, B. C. Samanta, M. M. Alam*, T. Maity*, Easy, Selective and Colorimetric Detection of Zn(II), Cu(II), F- Via off-on Fluorescence Technique with a New Piperazine Based Schiff Base Ligand: Molecular Logic Gate Formation and Life Cell Images. J. Photochem. Photobiol. A: Chem.2022, 427, 113817, DOI: 10.1016/j.jphotochem.2022.113817

M. Chołuj, M. M. Alam*, M. T. P. Beerepoot, S. Sitkiewicz, E. Matito, K. Ruud*, and R. Zaleśny*, "Choosing Bad Versus Worse: Predictions of Two-Photon Absorption Strengths Based on Popular Density Functional Approximations, J. Chem. Theory Comput. 2022, DOI: 10.1021/acs.jctc.1c01056

P. Nad and A. Mukherjee*, "Acceptorless Dehydrogenative Coupling Reactions by Manganese Pincer Complexes" Asian J. Org. Chem. 2021, DOI:10.1002/ajoc.202100249

S. A. Mohammad, S. Dolui, D. Kumar, S. R. Mane and S. Banerjee*, “Facile Access to Functional Polyacrylates with Dual Stimuli Response and Tunable Surface Hydrophobicity” Polym. Chem. 2021, 12, 3042-3051

Structurally symmetric near-infrared fluorophore IRDye78-protein complex enables multimodal cancer imaging​. Jiang Yang*, Chunhua Zhao, Jacky Lim, Lina Zhao, Ryan Le Tourneau, Qize Zhang, Damien Dobson, Suhasini Joshi, Jiadong Pang, Xiaodong Zhang, Suchetan Pal, Chrysafis Andreou, Hanwen Zhang, Moritz F. Kircher, Hans Schmitthenner*. Theranostics 2021, 11(6), 2534-2549.

Control of Glucose-induced Degradation and Cargo Release in Multi-responsive Polymer Hydrogels. Akbar Ali, Sai P. Nagumantri, Tatini Rakshit, Suchetan Pal*. Macromolecular Chemistry and Physics 2021,

S. A. Mohammad, S. Dolui, D. Kumar, M. M. Alam, S. Baerjee*, "Anisotropic and Self-healing Copolymer with Multi-responsive Capability" Macromol. Rapid Commun.2021, 42, 2100096, DOI: 10.1002/marc.202100096

S. G. Stephen, A. S. John, M. M. Alam* "Theoretical study of linear and non-linear optical activity in dithienylethene-based photo-switch and its derivatives" (Accepted) Chem. Phys. Lett. 2021, vvv, ppp-ppp DOI:

K. Nano, G. Zahariou, P.-C. Ioannou, M. M. Alam, D. A. Pantazis, C. P. Raptopoulou, V. Psycharis, Y. Sanakis, P. Kyritsis "Electronic properties of the S = 5/2 Mn(II) complexes [Mn{PhC(O)NP(O)PPh2}(N,N)(NO3)], (N,N) = phenanthroline, neocuproine, 2,2'-bipyridine" (Accepted) Polyhedron 2021, vvv, ppp-ppp DOI:

Rukmankesh Mehra* and K.P. Kepp* (2021). Understanding familial Alzheimer's disease: The fit-stay-trim mechanism of γ-secretase. WIREs Computational Molecular Science, e1556, DOI:

Rukmankesh Mehra and K.P. Kepp, "Computational prediction and molecular mechanism of γ-secretase modulators", European Journal of Pharmaceutical Sciences, Article number 105626, 2020 (accepted),

D. C. Mayer, A. Manzi, R. Medishetty, B. Winkler, C. Schneider, G. Kieslich, A. Pöthig, J. Feldmann, R. A. Fischer, "Controlling Multiphoton Absorption Efficiency by Chromophore Packing in Metal–Organic Frameworks." J. Am. Chem. Soc. 2019, 141, 11594-11602.

"S. A. Mohammad, S. Shingdilwar and S. Banerjee*, “Recoverable and recyclable nickel-cobalt magnetic alloy nanoparticle catalyzed reversible deactivation radical polymerization of methyl methacrylate at 25 οC” Polym. Chem. 2020, 11, 287-291 "

"S. A. Mohammad, S. Shingdilwar, S. Banerjee* and B. Ameduri*, “Macromolecular engineering approach for the preparation of new architectures from fluorinated olefins and their applications” Prog. Polym. Sci. 2020, 106, 101255. "

C. Hartmann, S. Gupta, T. Bendikov, X. Kozina, T. Kunze, R. Félix, G. Hodes, R. G. Wilks, D. Cahen and M. Bär, “Impact of SnF2 addition on the chemical and electronic surface structure of CsSnBr3 thin-film solar cell absorbers”, ACS Applied Materials and Interfaces, 2020, 12, 12353-12361.

S. Gupta*, M. Kulbak, D. Cahen, ‘Gas Flow’ Assisted Synthesis Yields Phase-Pure Cesium Lead Bromide (CsPbBr3) Films for Photovoltaic (PV) Applications, Frontiers Energy Research, doi: 10.3389/fenrg.2020.00100, 2020.

M. Chattopadhyaya, M. M. Alam*, Effect of relative position of donor and acceptor groups on linear and non-linear optical properties of quinoline system, Chem. Phys. Lett. 2020, 754, 137582

M. M. Alam*, K. Ruud*, Two-Photon absorption in host-guest complexes, Mol. Phys. (

M. M. Alam*, M. T. P. Beerepoot, and K. Ruud, A generalized few-state model for the first hyperpolarizability, J. Chem. Phys. 2020, 152, 244106

R. Zaleśny, M. M. Alam, R. Pachter, P. N. Dey, K. A. Nguyen, C.-K. Lim, P. N. Prasad, and H. Ågren, Computational design of photoactive organic molecules for infrared responsive 2D perovskites, J. Mater. Chem. C 2020,8, 9867-9873

P. Koli, Reena, Rukmankesh Mehra, D.K. Sharma, Structure activity relationship of Indolykojylmethane based on antiproliferative activity against breast cancer, ChemistrySelect, 2020, 5, 12417-12420

"S. Banerjee*, B. V. Tawade and B. Ameduri*, “Functional Fluorinated Polymer Materials and Preliminary Self-Healing Behavior” Polym. Chem. 2019, 10, 1993-1997."

S. Gupta*, G. Hodes, “Effect of SnF2 concentration on the Optoelectronic and PV Cell Properties of CsSnBr3.”, SN Applied Science, 2019, 1, 1066.

P. K. Samanta, M. M. Alam, R. Misra, S. K. Pati, Tuning of hyperpolarizability, one- and two-photon absorption of donor-acceptor and donor-acceptor-acceptor-type intramolecular charge Transfer-based sensor, Phys. Chem. Chem. Phys., 2019,21, 17343-17355

A. Mukherjee* and D. Milstein*, "Homogeneous Catalysis by Cobalt and Manganese Pincer Complexes" ACS Cat. 2018, 8, 11435-11469.

"S. Banerjee*, V. Ladmiral, C. Totée and B. Ameduri*, “Alternating Radical Copolymerization of Vinyl Acetate with tert-Butyl 2-Trifluoromethylacrylate” Eur. Polym. J. 2018, 104, 164-169. "

"S. Banerjee*, M. Guerre, B. Ameduri and V. Ladmiral*, “Syntheses of 2-(trifluoromethyl)acrylate- containing Block Copolymers via RAFT Polymerization using a Universal Chain Transfer Agent” Polym. Chem. 2018, 9, 3511-3521. "

"S. Banerjee*, J. Schmidt, Y. Talmon, H. Hori, T. Asai and B. Ameduri*, “A Degradable Fluorinated Surfactant for Emulsion Polymerization of Vinylidene Fluoride” Chem. Commun. 2018, 54, 11399-11402. "

Publications (Books)

"S. Banerjee* and B. Ameduri* “Emerging Opportunities in (co)Polymerization of Alkyl 2-(Trifluoromethyl)acrylates and 2-(trifluoromethyl)acrylic acid and their Applications” in Frontiers of Organofluorine Chemistry, Edited by Iwao Ojima, World Scientific, 2020, Hardback ISBN: 978-1-78634-732-9."

T. K. Sahu, S. Gupta, P. C. Shukla, Second Generation Bioethanol Production from Organic Waste, “Alternative Fuels and Their Utilization Strategies in Internal Combustion”, Springer-Singapore. (Book Series: Energy, Environment, and Sustainability, DOI:, 2020.

"S. Shingdilwar, S. A. Mohammad and S. Banerjee* “Fluoropolymer-Based Tunable Materials for Emerging Applications” in Reuse and Recycling of Materials Solid Waste Management and Water Treatment, Edited by Jibin K. P., Nandakumar Kalarikkal, Sabu Thomas and Ange Nzihou, River Publishers, 2019, Hardback ISBN: 978-87-7022-058-3; EBook ISBN: 978-87-7022-057-6"

R&D Projects

Message From Director

I am pleased to extend my greetings to students and their parents as well as colleagues near and far. IIT Bhilai was established on 7 August 2016. We are located in Chhattisgarh, the rice bowl of India, in a state rich in natural resources as well as cultural memory and heritage. Read More


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