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Contact information

Current address                                                                                            Permanent address

4th floor, RMZ Centennial Building,                                                            100/5, Ray Bahadur Road,Behala,

No. 8-B, Kundanahalli Main Road,                                                                Kolkata-700034,West Bengal

Mahadevapura P.O.,                                                                                      India                         

Bengaluru-560048, Karnataka, India

Ph: +91 9158932014

Current Position


Post Doctoral Fellow

Shell India Pvt. Ltd

Industrial experience

  • Physical Property prediction of alkanes by using molecular simulation methods.

  • Establishing protocols for molecular simulations to calculate the physical properties of alkanes.

Academic Experience

  • Used Molecular Simulation methods to investigate the stability of clathrate hydrates.

  • Experience in solid state calculations using VASP, siesta and DFTB. (band structure, DOS).

  • Hands on experience in synthesis of nano particles and characterization techniques (PXRD, SEM, TEM) .

  • Experience in handling HPC clusters especially any software issues. 




National Chemical Laboratory

Completed Ph.D under the guidance of Dr. Rajnish Kumar and Dr. Sudip Roy on the topic of                           thermodynamic and kinetic stability of pure and mixed gas hydrates using Molecular Dynamics Simulation


M.Sc (Chemistry)

Banaras Hindu University

Specialization in Inorganic chemistry with 1st class marks



University Of Calcutta

Chemistry, Physics and Maths with 1st class marks in Chemistry (Department Topper)


Computation Codes

Gromacs, Vasp, Gaussian, Siesta


C ,Fortran and Bash


1.  Subhadip Das, Vikesh Singh Baghel, S. Roy and Rajnish Kumar*, A molecular dynamics study of model SI clathrate hydrates: the effect of guest size and guest–water interaction on decomposition kinetics, Phys. Chem. Chem. Phys., 2015,17, 9509-9518                                                                                                            

2. Das, S., Kumar R, Roy S, Hydrate stability studies as a function of guest molecule properties through molecular dynamics simulation. ICGH-8, Beijing  2014 DOI: 10.13140/RG.2.1.1872.7525                  

3. Subhadip Das, Prajakta Nakate, Bappa Ghosh, Sudip Roy and Rajnish Kumar, Intrinsic Growth of Carbon Dioxide and Methane Hydrate from a Seed Crystal: Effect of Gas Concentration in Aqueous Phase, Communicated                                                                                                                                                              

4. Nilesh Choudhury, Subhadip Das, Sudip Roy, Rajnish Kumar, Effect of polyvinylpyrrolidone at methane hydrate-liquid water interface, Fuel.,2016, 186, 613-622.

Awards and Honors

  • Awarded CSIR fellowship in the year 2009

  • Award during B.Sc as a topper

  • Qualified GATE in 2009 with percentile 95.08 

Conferences attended

  • Theoretical Chemistry Symposium (TCS - 2012), 19th − 22th December 2012,
    Indian Institute of Technology, Guwhati, India.

  • International year of chemistry CRSI Zonal Meet, 13th − 14th May 2011, National
    Chemical Laboratory, Pune, India.

  • International Conference on Gas hydrates (8th ICGH) 28th July - 1st August 2014
    held at Beijing, China Poster Title: Hydrate stability as a function of guest molecule
    properties using Molecular Dynamics Simulation.


  1. Dr. Sudip Roy 

           Senior Researcher, Computational Chemistry

           Shell Technology Center Bangalore

           Bangalore, India

           Tel:  +91 80 4021 7783; Cell: +91 7022 628563


     2. Dr. Rajnish Kumar

          Senior Scientist, Chemical Engineering and Process Development Division

          CSIR-National Chemical Laboratory

          Dr. Homi Bhabha Road, Pune 411008 

 (O) ::

    3.  Dr. Pankaj Poddar

          Scientist, Physical and Materials Chemistry Division

          CSIR-National Chemical Laboratory

          Dr. Homi Bhabha Road, Pune 411008 

 (O) ::