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
Integrated Molecular Simulation
Integrated molecular simulation platform for drug/material discovery, with Prescience Insilico
Electrolyte in Presence of Surfactants
Understanding the strucure and phase diagram of electrolyte in presence of surfactants
Self-assembly of Amphiphilic Molecules
Self-assembly of amphiphilic molecules in supercooled solvents using coarse-graining methods
News

Congratulations, Dr. Manish Maurya
Dr. Manish Maurya
Dr. Manish Maurya Successfully defended his Doctoral Thesis on "Molecular Simulation Studies on Selective Seperation of C02/SO2 from Flue Gas using Porous Materials"
Oct, 2019

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
-
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. ...
-
Symposium (21-23 Feb 2020)
Molecular Simulations of Complex Fluids and Interfaces - Recent Advances and Challenges ...
Openings
-
Post-doctoral Application Nov 01, 2020
We are looking for post-doctoral researchers in the group. The candidate should have a Ph.D. in Physical chemistry/Computational Physics/Chemical Engg./ Material Sc. and Engg. with a strong theoretica ...
Events
-
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. ...
-
Symposium (21-23 Feb 2020)
Molecular Simulations of Complex Fluids and Interfaces - Recent Advances and Challenges ...