Computational  Research  Group
National Institute of Science Education and Research
 
 

 
 


 


 
 
 
 
 
List  of  Publications


  1. On hydrogen bonding in two carboxyl-functionalised imidazolium based ionic liquids
    Adittya Pal and B.L. Bhargava
    Molecular Physics e2297819 (2024)
    https://doi.org/10.1080/00268976.2023.2297819

  2. Effect of electronegative atoms on π - π stacking and hydrogen bonding behavior in simple aromatic molecules - An ab initio study
    Subhadip Banerjee and B.L. Bhargava
    Journal of Molecular Graphics and Modelling 127, 108693 (2024)


  3. Molecular dynamics investigation of the interaction between volatile organic compounds and deep eutectic solvents
    Deepak Kumar Panda and B.L. Bhargava
    Molecular Simulation 50 (1), 9 - 19 (2024)

  4. Computational insights into the effect of alkyl chain length in tetraalkylammonium-based deep eutectic solvents
    Chandan Prasad Sahoo, Deepak Kumar Panda and B.L. Bhargava

    Journal of Molecular Graphics and Modelling 128, 108717 (2024)

  5. Molecular dynamics studies of mixtures of a deep eutectic solvent and cosolvents
    Deepak Kumar Panda and B.L. Bhargava
    Journal of Computational Biophysics and Chemistry 22 (6), 711 - 723 (2023)


  6. Interaction of the tau fibrils with the neuronal membrane
    Unmesh D. Chowdhury, Arnav Paul and B.L. Bhargava
    Biophysical Chemistry, 289, 107024 (2023)

  7. Understanding the screening effect of aqueous DES on the IDPs: A molecular dynamics simulation study using amyloid beta 42 monomer
    Unmesh D. Chowdhury, Insha Malayil and B.L. Bhargava

    Journal of Molecular Graphics and Modelling 119, 108398 (2023)

  8. The effect of lipid composition on the dynamics of tau fibrils
    Unmesh D. Chowdhury, Arnav Paul and B.L. Bhargava
    Proteins 90:12, 2103-1115 (2022)
    https://doi.org/10.1002/prot.26401

  9. Effect of hydration on intermolecular interactions in tetrabutylammonium chloride based deep eutectic solvents
    Deepak Kumar Panda and B.L. Bhargava
    Journal of Molecular Liquids, 363, 119959 (2022)

  10. Understanding the conformational changes in the influenza B M2 ion channel at various protonation states
    Unmesh D. Chowdhury and B.L. Bhargava
    Biophysical Chemistry 289, 106859 (2022)


  11. Molecular dynamics investigation of non-ionic deep eutectic solvents
    Deepak Kumar Panda and B.L. Bhargava
    Journal of Molecular Graphics and Modelling 113, 108152 (2022)

  12. The effect of external salts on the aggregation of the multiheaded surfactants: All-atom molecular dynamics studies
    Sandeep Dash^, Unmesh D. Chowdhury^ and B.L. Bhargava (^ Equal Contribution)
    Journal of Molecular Graphics and Modelling 111, 108110 (2022)

  13. Helix-coil transition and conformational deformity in Abeta42 - monomer: a case study using Zn2+ cation
    Unmesh D. Chowdhury and B.L. Bhargava
    Journal of Biomolecular Structure and Dynamics 40:19, 8949-8960 (2022)
    https://doi.org/10.1080/07391102.2021.1927190

  14. Intermolecular interactions in tetrabutylammonium chloride based deep eutectic solvents: Classical molecular dynamics studies
    Deepak Kumar Panda and B.L. Bhargava
    Journal of Molecular Liquids, 335, 116139 (2021)

  15. Molecular dynamics simulations of ionic liquids
    B.L. Bhargava
    Theoretical and Computational Approaches to Predicting Ionic Liquid Properties, Elsevier, 87 -104 (2020)

  16. Exploring the candidates for a new protein folding -- cross-α amyloid -- in available protein databases.
    Mitradip Das and B.L. Bhargava
    Physical Chemistry Chemical Physics 22, 23725-23734 (2020)


  17. Aqueous solutions of hydroxyl-functionalized ionic liquids: Molecular dynamics studies.
    Amol Chandrakar and B.L. Bhargava
    Journal of Molecular Graphics and Modelling 101, 107721 (2020)

  18. Computational studies of fibrillation induced selective cytotoxicity of cross-α amyloid - Phenol soluble modulin α3
    Mitradip Das, Sandeep Dash and B.L. Bhargava
    Chemical Physics 535, 110777  (2020)

  19. Self assembly of cations in aqueous solutions of multiheaded cationic surfactants: All atom molecular dynamics simulation studies.
    Anirban Sharma and B.L. Bhargava
    Journal of Physical Chemistry B 122 10943-10952  (2018)

  20. Solvation of Methyl Lactate in Water : Molecular Dynamics Studies.
    Sourav Palchowdhury and B.L. Bhargava

    Journal of Physical Chemistry B 122, 2113-2120 (2018)

  21. Insights into the structure and dynamics at the hexadecane droplet-water interface in the presence of 1-alkanols as emulsifiers: Molecular dynamics studies.
    Sourav Palchowdhury and B.L. Bhargava
    Journal of Molecular Liquids 234, 249-259 (2017)


  22. Glycine molecules in ionic liquid based reverse micelles: Investigation of structure and dynamics using molecular dynamics simulations.
    Sourav Palchowdhury and B.L. Bhargava
    Journal of Molecular Liquids 230, 384-394 (2017)



  23. Surface Structure and Dynamics of Ions at the Liquid - Vapor Interface of Binary Ionic Liquid Mixtures: Molecular Dynamics Studies.
    Sourav Palchowdhury and B.L. Bhargava
    Journal of Physical Chemistry C 120, 5430-5441 (2016)


  24. Self-Assembly of Cations in Aqueous Solutions of Hydroxyl-Functionalized Ionic Liquids: Molecular Dynamics Studies.
    Sourav Palchowdhury and B.L. Bhargava
    Journal of Physical Chemistry B  119, 11815-11824 (2015)


  25. Segregation of Ions at the Interface: Molecular Dynamics Studies of Bulk and Liquid - Vapor Interface Structure of Equimolar Binary Mixtures of Ionic Liquids
    Sourav Palchowdhury and B.L. Bhargava
    Physical Chemistry Chemical Physics 17, 19919-19928 (2015)

  26. Effect of Spacer Chain Length  on the Liquid Structure of Aqueous Dicationic Ionic Liquid Solutions: Molecular Dynamics Studies
    Sourav Palchowdhury and B.L. Bhargava
    Physical Chemistry Chemical Physics 17, 11627-11637 (2015)

  27. Ionic Liquids at Nonane - Water Interfaces: Molecular Dynamics Studies
    Sourav Palchowdhury and B.L. Bhargava
    Journal of Physical Chemistry B 118, 13930-13939 (2014)

  28. Effect of cation asymmetry on the aggregation in aqueous 1-alkyl,3-decylimidazolium bromide solutions: Molecular dynamics studies
    Sourav Palchowdhury and B.L. Bhargava
    Journal of Physical Chemistry B 118, 6241-6249 (2014)

  29. Hydrogen evolution from formic acid in an ionic liquid solvent: A mechanistic study by ab initio molecular dynamics
    B.L. Bhargava*, Y. Yasaka* and M.L. Klein
    Journal of Physical Chemistry B 115, 14136-14140 (2011) (*Equal contribution)

  30. Nanoscale organization in aqueous dicationic ionic liquid solutions
    B.L. Bhargava and M.L. Klein
    Journal of Physical Chemistry B 115, 10439-10446 (2011)

  31. Computational studies of room temperature ionic liquid-water mixtures
    B.L. Bhargava, Y. Yasaka and M.L. Klein
    Chemical Communications 47, 6228-6241 (2011) (Feature article)

  32. Formation of inter-connected aggregates in aqueous dicationic ionic liquid solutions
    B.L. Bhargava and M.L. Klein
    Journal of Chemical Theory and Computation 6, 873-879 (2010)


  33. Aqueous solutions of imidazolium ionic liquids: Molecular dynamics studies
    B.L. Bhargava and M.L. Klein

    Soft Matter 5, 3475-3480 (2009)

  34. Initial stages of aggregation in aqueous solutions of ionic liquids: Molecular dynamics studies
    B.L. Bhargava and M.L. Klein
    Journal of Physical Chemistry B 113, 9499-9505 (2009)

     
  35. Formation of micelles in aqueous solutions of a room temperature ionic liquid: A study using coarse grained molecular dynamics 
    B.L. Bhargava and M.L. Klein
    Molecular Physics 107, 393-401 (2009) (Featured on Cover)

  36. Molecular dynamics studies of cation aggregation in the room temperature ionic liquid [C10mim][Br] in aqueous solution
     B.L. Bhargava and M. L. Klein 
     Journal of Physical Chemistry A 113, 1898-1904 (2009)

  37. Nanoclusters of room temperature ionic liquids: A molecular dynamics simulation study
    S.S. Sarangi, B.L. Bhargava and S. Balasubramanian
    Physical Chemistry Chemical Physics 11, 8745-8751 (2009)

  38. Molecular dynamics simulation studies of CO2-[bmim][PF6] solutions: Effect of CO2 Concentration
    B.L. Bhargava, A.C. Krishna and S. Balasubramanian
    AIChE Journal 54, 2971-2980 (2008)

  39. Modelling Room Temperature Ionic Liquids
    B.L. Bhargava, S. Balasubramanian and M.L. Klein
    Chemical Communications, 3339-3351 (2008) (Feature Article)

  40. Ab Initio Molecular Dynamics Simulation Studies of 1-ethyl-3-methylimidazolium fluoride - hydrogen fluoride mixture
    B. L. Bhargava and S. Balasubramanian
    Journal of Physical Chemistry B 112, 7566-7573 (2008)

  41. Structural Correlations and Charge Ordering in a Room Temperature Ionic Liquid: The case of [bmim][PF6]
    B.L. Bhargava, M.L. Klein and S. Balasubramanian
    ChemPhysChem (Communication) 9, 67-70 (2008)

  42. Ab initio studies on [bmim][PF6]-CO2 mixture and CO2 clusters
    B.L. Bhargava, M. Saharay and S. Balasubramanian
    Bulletin of Materials Science 31, 327-334 (2008)

  43. Nanoscale Organization in Room Temperature Ionic Liquids: A Coarse Grained Molecular Dynamics Simulation Study
    B.L. Bhargava, R. DeVane, M.L. Klein and S. Balasubramanian
    Soft Matter 3, 1395-1400 (2007)

  44. Probing Anion-Carbon dioxide Interactions in Room Temperature Ionic Liquids: Gas Phase Cluster Calculations
    B.L. Bhargava and S. Balasubramanian
    Chemical Physics Letters 444, 242-246 (2007)

  45. A refined potential model for atomistic simulations of an ionic liquid, [bmim][PF6]
    B.L. Bhargava and S. Balasubramanian
    Journal of Chemical Physics 127, 114510 (2007)

  46. Insights into the Structure and Dynamics of a Room Temperature Ionic Liquid: Ab initio Molecular Dynamics Simulation Studies of [bmim][PF6] and the [bmim][PF6] - CO2 Mixture
    B.L. Bhargava and S. Balasubramanian
    Journal of Physical Chemistry B 111, 4477-4487 (2007)

  47. Layering at an Ionic Liquid-Vapor Interface: A Molecular Dynamics Simulation Study of [bmim][PF6]
    B.L. Bhargava and S. Balasubramanian
    Journal of the American Chemical Society 128, 10073-10078 (2006)

  48. Intermolecular Structure and Dynamics in an Ionic Liquid: A Car-Parrinello Molecular Dynamics Simulation Study of 1,3-dimethylimidazolium chloride
    B.L. Bhargava and S. Balasubramanian
    Chemical Physics Letters 417, 486-491 (2006)

  49. Dynamics in a Room Temperature Ionic Liquid: A Computer Simulation Study of 1,3-dimethylimidazolium chloride
    B.L. Bhargava and S. Balasubramanian
    Journal of Chemical Physics 123, 144505 (2005)
    (Selected for the Virtual Journal of Ultrafast Science, 4(11) 2005)
    Journal of Chemical Physics 125, 219901 (2006) (Erratum)





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