All Stories

  1. Functionalization of Boron Nitride Nanotubes for Hydrogen Storage Applications: A Multiscale Simulations Study

    Article • International Journal of Hydrogen Energy, April 2026, Elsevier

    Dr Srikanth Divi

  2. Extraction of Lithium from an Aqueous Solution Using a Hydrophobic Deep Eutectic Solvent: A Combined Experimental and Classical Molecular Dynamics Study

    Article • Industrial & Engineering Chemistry Research, December 2025, American Chemical Society (ACS)

    Dr Subrahmanya Bhat K, Dr Srikanth Divi

  3. Lithium extraction using ionic liquids: Insights from quantum chemical and molecular dynamics simulations

    Article • Journal of Ionic Liquids, December 2025, Elsevier

    Dr Subrahmanya Bhat K, Dr Srikanth Divi

  4. Encapsulation of curcumin in groundnut oil-in-water (O/W) nanoemulsions: Experimental analysis and molecular dynamics simulations

    Article • Ultrasonics Sonochemistry, December 2025, Elsevier

    Dr Srikanth Divi

  5. Modelling of Prednisolone Drug Encapsulation in Poly Lactic-co-Glycolic Acid Polymer Carrier Using Molecular Dynamics Simulations

    Article • Journal of Pharmaceutical Innovation, October 2024, Springer Science + Business Media

    Dr Srikanth Divi

  6. Effectiveness of inhibitors to prevent asphaltene aggregation: Insights from atomistic and molecular simulations

    Article • The Journal of Chemical Physics, March 2024, American Institute of Physics

    Dr Srikanth Divi

  7. Kinetic Map for Destabilization of Pt-Skin Au Nanoparticles via Atomic Scale Rearrangements

    Article • The Journal of Physical Chemistry C, October 2018, American Chemical Society (ACS)

    Dr Srikanth Divi

  8. Generalized nano-thermodynamic model for capturing size-dependent surface segregation in multi-metal alloy nanoparticles

    Article • RSC Advances, January 2018, Royal Society of Chemistry

    Dr Srikanth Divi

  9. Improved prediction of heat of mixing and segregation in metallic alloys using tunable mixing rule for embedded atom method

    Article • Modelling and Simulation in Materials Science and Engineering, November 2017, Institute of Physics Publishing

    Dr Srikanth Divi

  10. Understanding Segregation Behavior in AuPt, NiPt, and AgAu Bimetallic Nanoparticles Using Distribution Coefficients

    Article • The Journal of Physical Chemistry C, November 2016, American Chemical Society (ACS)

    Dr Srikanth Divi

  11. Accelerating rare events while overcoming the low-barrier problem using a temperature program

    Article • The Journal of Chemical Physics, May 2014, American Institute of Physics

    Dr Srikanth Divi

  12. Study of Silicon Thin Film Growth at High Deposition Rates Using Parallel Replica Molecular Dynamics Simulations

    Article • Energy Procedia, January 2014, Elsevier

    Dr Srikanth Divi