The CNISL Group
Our focus is to understand and expedite the understanding and development of new molecules for energy, environment, and health applications. We use ab-initio tools, Monte Carlo and Molecular dynamics, and Coarse-grain molecular dynamics. We also actively develop methods and tools in this area. In addition, we are further using machine learning and AI to accelerate the discovery of new materials and drugs. The key projects are
- CO2 capture and conversion using novel materials
- Hydrogen generation and storage
- Supercooled liquid, nucleation
- Surfactant-oil-salt thermodynamics
- Thermodynamics of Lipid-drug systems
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, 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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Research Associate Sep 26, 2022
Ph.D. in Physics/ Physical Chemistry/Chemical Engineering. The candidate should have a significant background in molecular simulations and thermodynamics. The candidate should have a significant ex ...
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. ...