Molecular Dynamics Group
                  [Multiscale Simulation and Spectral Dynamics of Complex Systems]

  • Field / Discipline: Computational and Theoretical Chemistry

    • Our research is aimed at an understanding of molecular and spectral diffusion processes using first principles and multiscale molecular dynamics simulations in the fields of physical chemistry and biophysics.

    Methods: Classical and first principles molecular simulations
    Softwares: CP2K, CPMD, Gromacs, Amber and Codes developed by our group

      Available JRF position in DST sponsored project:
      If you are interested, please send me a brief email along with CV. Applications will be considered till the availability of suitable candidate through selection process. (One of the GATE/UGC/CSIR qualifications is mandatory and the candidate can register for PhD program)

      For PhD positions (Rolling advt):
      Please contact, if you have UGC-JRF/CSIR-JRF/INSPIRE fellowship.

      For semester/summer project positions:
      The positions are only available from May to June. Only students in pre-final year(M.Sc.) or with fellowship are encouraged to apply.
  • Few snapshots:

    • Gaurav Kumar, Thejus R. Kartha and Bhabani S. Mallik
      Novelty of Lithium Salt Solution in Sulfone and Dimethyl Carbonate-Based Electrolytes for Lithium-Ion Batteries: A Classical Molecular Dynamics Simulation Study of Optimal Ion Diffusion
      J. Phys. Chem C, 2018, 122, 26315
      DOI:10.1021/acs.jpcc.8b06581


    • Sathish Dasari and Bhabani S. Mallik
      Association of Nucleobases in Hydrated Ionic Liquid from Biased Molecular Dynamics Simulations
      J. Phys. Chem B, 2018, 122, 9635
      DOI: 10.1021/acs.jpcb.8b05778


    • Sathish Dasari and and Bhabani S. Mallik
      Biosolvation Nature of Ionic Liquids: Molecular Dynamics Simulation of Methylated Nucleobases in Hydrated 1-Ethyl-3- methylimidazolium Acetate
      ACS Omega, 2018, 3, 8344-8354
      DOI: 10.1021/acsomega.8b01231


    • Sohag Biswas, Debashree Chakraborty and and Bhabani S. Mallik
      Interstitial Voids and Resultant Density of Liquid Water: A First Principles Molecular Dynamics Study
      ACS Omega, 2018, 3, 2010-2017
      DOI: 10.1021/acsomega.7b01996


    • Th. Dhileep N. Reddy and Bhabani S. Mallik
      Structure and Dynamics of Hydroxyl-Functionalized Protic Ammonium Carboxylate Ionic Liquids
      Journal of Physical Chemistry A, 2017, 121, 8097-8107
      DOI: 10.1021/acs.jpca.7b05995


    • Sohag Biswas and Bhabani S. Mallik
      A delicate case of unidirectional proton transfer from water to an aromatic heterocyclic anion
      Physical Chemistry Chemical Physics, 2016,18, 29979
      DOI: 10.1039/C6CP05953H


  • Teaching:

    • CY 8xxx: Modern simulation methods
    • CY 7250: Molecular modelling of complex chemical systems
    • CY 6220: Physical methods in chemistry
    • CY 6230: Principles of quantum chemistry
    • CY 5240: Quantum chemistry and molecular spectroscopy
    • CY 1031: Dynamics of chemical systems (2 credits)
    • CY 1020: Dynamics of chemical systems (1 credit)