All Stories

  1. Effect of spacer chain length on the liquid structure of aqueous dicationic ionic liquid solutions: molecular dynamics studies

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Dr BL Bhargava

  2. Segregation of ions at the interface: molecular dynamics studies of the bulk and liquid–vapor interface structure of equimolar binary mixtures of ionic liquids

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Dr BL Bhargava

  3. Ionic Liquids at Nonane–Water Interfaces: Molecular Dynamics Studies

    Article • The Journal of Physical Chemistry, December 2014, American Chemical Society (ACS)

    Dr BL Bhargava

  4. Effect of Cation Asymmetry on the Aggregation in Aqueous 1-Alkyl,3-decylimidazolium Bromide Solutions: Molecular Dynamics Studies

    Article • The Journal of Physical Chemistry, June 2014, American Chemical Society (ACS)

    Dr BL Bhargava

  5. Hydrogen Evolution from Formic Acid in an Ionic Liquid Solvent: A Mechanistic Study by ab Initio Molecular Dynamics

    Article • The Journal of Physical Chemistry, December 2011, American Chemical Society (ACS)

    Dr BL Bhargava

  6. Nanoscale Organization in Aqueous Dicationic Ionic Liquid Solutions

    Article • The Journal of Physical Chemistry, September 2011, American Chemical Society (ACS)

    Dr BL Bhargava

  7. Computational studies of room temperature ionic liquid–water mixtures

    Article • Chemical Communications, January 2011, Royal Society of Chemistry

    Dr BL Bhargava

  8. Formation of Interconnected Aggregates in Aqueous Dicationic Ionic Liquid Solutions

    Article • Journal of Chemical Theory and Computation, March 2010, American Chemical Society (ACS)

    Dr BL Bhargava

  9. Initial Stages of Aggregation in Aqueous Solutions of Ionic Liquids: Molecular Dynamics Studies

    Article • The Journal of Physical Chemistry, July 2009, American Chemical Society (ACS)

    Dr BL Bhargava

  10. Molecular Dynamics Studies of Cation Aggregation in the Room Temperature Ionic Liquid [C 10 mim][Br] in Aqueous Solution †

    Article • The Journal of Physical Chemistry A, March 2009, American Chemical Society (ACS)

    Dr BL Bhargava

  11. Formation of micelles in aqueous solutions of a room temperature ionic liquid: a study using coarse grained molecular dynamics

    Article • Molecular Physics, February 2009, Taylor & Francis

    Dr BL Bhargava

  12. Nanoclusters of room temperature ionic liquids: a molecular dynamics simulation study

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Dr BL Bhargava

  13. Aqueous solutions of imidazolium ionic liquids: molecular dynamics studies

    Article • Soft Matter, January 2009, Royal Society of Chemistry

    Dr BL Bhargava

  14. Molecular dynamics simulation studies of CO2- [bmim][PF6] solutions: Effect of CO2concentration

    Article • AIChE Journal, November 2008, Wiley

    Dr BL Bhargava

  15. Ab Initio Molecular Dynamics Simulation of a 1-Ethyl-3-methylimidazolium Fluoride−Hydrogen Fluoride Mixture

    Article • The Journal of Physical Chemistry, June 2008, American Chemical Society (ACS)

    Dr BL Bhargava

  16. Ab initio studies on [bmim][PF6]-CO2 mixture and CO2 clusters

    Article • Bulletin of Materials Science, June 2008, Springer Science + Business Media

    Dr BL Bhargava

  17. Structural Correlations and Charge Ordering in a Room-Temperature Ionic Liquid

    Article • ChemPhysChem, January 2008, Wiley

    Dr BL Bhargava

  18. Modelling room temperature ionic liquids

    Article • Chemical Communications, January 2008, Royal Society of Chemistry

    Dr BL Bhargava

  19. Refined potential model for atomistic simulations of ionic liquid [bmim][PF6]

    Article • The Journal of Chemical Physics, September 2007, American Institute of Physics

    Dr BL Bhargava

  20. Probing anion–carbon dioxide interactions in room temperature ionic liquids: Gas phase cluster calculations

    Article • Chemical Physics Letters, August 2007, Elsevier

    Dr BL Bhargava

  21. Insights into the Structure and Dynamics of a Room-Temperature Ionic Liquid:  Ab Initio Molecular Dynamics Simulation Studies of 1- n -Butyl-3-methylimidazolium Hexafluorophosphate ([bmim][PF 6 ]) and the [bmim][PF 6 ]−CO 2 Mixture

    Article • The Journal of Physical Chemistry, May 2007, American Chemical Society (ACS)

    Dr BL Bhargava

  22. Nanoscale organization in room temperature ionic liquids: a coarse grained molecular dynamics simulation study

    Article • Soft Matter, January 2007, Royal Society of Chemistry

    Dr BL Bhargava

  23. Erratum: “Dynamics in a room temperature ionic liquid: A computer simulation study of 1,3-dimethylimidazolium chloride” [J. Chem. Phys. 123, 144505 (2005)]

    Article • The Journal of Chemical Physics, December 2006, American Institute of Physics

    Dr BL Bhargava

  24. Layering at an Ionic Liquid−Vapor Interface:  A Molecular Dynamics Simulation Study of [bmim][PF 6 ]

    Article • Journal of the American Chemical Society, August 2006, American Chemical Society (ACS)

    Dr BL Bhargava

  25. Intermolecular structure and dynamics in an ionic liquid: A Car–Parrinello molecular dynamics simulation study of 1,3-dimethylimidazolium chloride

    Article • Chemical Physics Letters, January 2006, Elsevier

    Dr BL Bhargava

  26. Dynamics in a room-temperature ionic liquid: A computer simulation study of 1,3-dimethylimidazolium chloride

    Article • The Journal of Chemical Physics, October 2005, American Institute of Physics

    Dr BL Bhargava