Prof. Singh's Computational Nanoscience and Interfacial Science Lab

Get Started

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.

News

Updates

CNIS Lab Updates

Research

  • 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. ...

View All

Openings

  • 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 ...

View All

Events

  • 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. ...

View All