The CNISL Group
Our central pursuit centers on the comprehension and innovation of new molecules, materials, and devices with direct applications in energy, environment, and health. To achieve this, we leverage ab-initio tools, Monte Carlo simulations, Molecular dynamics, and Coarse-grain molecular dynamics. Our commitment extends to the active development of novel methodologies and tools within this domain. By harnessing machine learning and AI, we expedite the discovery of breakthrough materials and drugs. Key areas of focus encompass:
- Novel materials for CO2 capture and conversion
- Innovations in hydrogen generation and storage
- Supercooled liquid dynamics and nucleation studies
- Thermodynamic investigations of surfactant-oil-salt systems
- Thermodynamics of lipid-drug interactions
- Advancements in electrolyzer membrane technology
- Creation of software tools for material discovery
- Development of low Global Warming Potential (GWP) refrigerants
In addition to the above, we actively work in product development. The current projects are in the area of soil health and cancer detection.

Current Projects
News
Congratulations, Ms Priyanka Sinha, Ms Aindrila I, Ms Roshni D
Ms Priyanka Sinha, Ms Aindrila I, Ms Roshni D
For successfully defending their thesis. All the very Best for their Future Endeavours!!
May, 2023

Congratulations, Ms Priyanka Sinha, Dr. Moses and Dr. H. Prosun
Ms Priyanka Sinha, Dr. Moses and Dr. H. Prosun
Priyanka Sinha's work "Fusing machine learning strategy with DFT to hasten the discovery of 2D MXene based catalyst for Hydrogen generation" got published in Journal of Material Chemistry A
Mar, 2023

Congratulations, Prof. Jayant K Singh
Prof. Jayant K Singh
Prof. Singh has been awarded following awards:- NASI Reliance Industries Platinum Jubliee award, CHEMCON Distinguished Speaker Award
Jan, 2023
Congratulations, Ms. Roshni Dantuluri
Ms. Roshni Dantuluri
Congratulations to Ms. Roshni Dantuluri for securing admission at University of Minnesota
Jan, 2023

Congratulations, Dr. Prosun Halder
Dr. Prosun Halder
Dr. Prosun Halder succesfully defended his Doctoral thesis titled
Jan, 2023

Congratulations, Dr. Ravi C Dutta
Dr. Ravi C Dutta
Congratulations to our group alumnus Dr. Ravi C. Dutta for grabbing a spot of Assistance professor at IIT Dharwad.
Nov, 2022

Congratulations, Dr. Debabrata Pramanik
Dr. Debabrata Pramanik
Congratulations to our group alumnus Dr. Debabrata Pramanik for grabbing a spot of Assistance professor at SRM University .
Jul, 2022

Congratulations, Dr. Atanu K Metya
Dr. Atanu K Metya
Dr. Atanu K Metya, alumnus of our group, has been selected for the post of Assistant Professor in the Department of Chemical Engineering at IIT Patna
Oct, 2019
Updates
CNIS Lab Updates
Research
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Symposium (21-23 Feb 2020)
Molecular Simulations of Complex Fluids and Interfaces - Recent Advances and Challenges ...
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FunMolSim (17-21 Feb 2020)
Workshop on fundamentals of molecular simulations which will focus on fundamental concepts of molecular simulations and its applications in solving a wide range of engineering problems. ...
Openings
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Post-doctoral Application Sep 16, 2023
We invite applications for the post of Project post-Doc fellow in the project ' CO2 capture and Conversion'. Essential Qualifications include: • Ph.D. in Physics/Physical Chemistry/Chemical Enginee ...
Events
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Symposium (21-23 Feb 2020)
Molecular Simulations of Complex Fluids and Interfaces - Recent Advances and Challenges ...
-
FunMolSim (17-21 Feb 2020)
Workshop on fundamentals of molecular simulations which will focus on fundamental concepts of molecular simulations and its applications in solving a wide range of engineering problems. ...