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Bhargava B. L.

Bhargava B. L., Reader - F
Ph.D. in 2007 from Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore, India


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Specialisation
Theoretical & Computational Chemistry
Research Interest
Computational studies of materials and biological systems, Force fields, Molecular dynamics (MD), Monte Carlo methods, Ab initio methods, Coarse grain MD, Free energy methods.
Selected publications
  1. Bhargava, B. L., Yasaka, Y. and Klein, M. L., Computational studies of room temperature ionic liquid-water mixtures. Chem. Commun., 2011, 6228-6241.
  2. Bhargava, B. L. and Klein, M. L., Initial stages of aggregation in aqueous solutions of ionic liquids: Molecular dynamics studies. J. Phys. Chem. B, 2009, 107, 393-401.
  3. Bhargava, B. L. and Balasubramanian, S., A refined potential model for atomistic simulations of an ionic liquid, [bmim][PF6]. J. Chem. Phys., 2007, 123, 144505.
  4. Bhargava, B. L. and Balasubramanian, S., Layering at an ionic liquid-vapor interface: A molecular dynamics simulation study of [bmim][PF6]. J. Am. Chem. Soc., 2006, 128, 10073-10078.
  5. Bhargava, B. L. and Balasubramanian, S., Dynamics in a room temperature ionic liquid: A computer simulation study of 1,3-dimethylimidazolium chloride. J. Chem. Phys., 2005, 123, 144505.
Contacts
Phone (O) : +91-674-2304035, (PABX) : 4035
e-mail : bhargava [at] niser [dot] ac [dot] in
Office : FC211