Sudip Roy

Sudip Roy

Physical and Materials Chemistry Division

About Me

We work in the field of theoretical and computational chemistry with our main focus on multiscale method development and application to technologically and industrially important soft materials e.g. polymers, biopolymers, biomolecules etc.

Computational chemistry emerges as an important tool to predict new properties of matters and complements experimental finding.

We use and develop quantun chemical calculations (DFT, ab-initio HF, Semiemprical methods), classical molecular dyanamics, coarse graining and mesoscale simualtions to solve chemical, biological and material science related problems.

For more details about my group please check the following link

Professional Experience

  • 2009- Current- Scientist, National Chemical Laboratory, Pune, India
  • 2005-2008 Post Doctoral Research Fellow (with Prof. Dr. Florian Mueller-Plathe, Technical University
  • 2000-2005 Ph.D Student (with Prof. Dr. Michael Springborg, University of Saarland, Saarbruecken, Germany

Selected Publications

  • Souvik Chakraborty, Chandan Choudhury And S.Roy, Morphology and Dynamics of Carbon Nanotube in Polycarbonate Carbon Nanotube Composite From Dissipative Particle Dynamics Simulation, Macromolecules., 46 (9), 3631 - 3638 (2013).
  • Chandan Choudhury And S. Roy, Structural and dynamical properties of Polyethylenimine in explicit water at different protonation states: A Molecular Dynamics Study, Soft Matter., 9, 2269 - 2281 (2013), DOI:10.1039/C2SM26290H.
  • P.R.Pandey And S.Roy, Distinctions in Early Stage Unwinding Mechanisms of Zwitterionic, Capped and Neutral Forms of Different ?-Helical Homopolymeric Peptides, J. Phys. Chem. B., 116, 4731 - 4740 (2012).
  • Swagata Pahari,, Chandan Choudhury,, Prithvi Raj Pandey,, Minal More, , Arun Venkatnathan, And S. Roy, Molecular Dynamics Simulation of Phosphoric Acid Doped Monomer of Polybenzimidazole: A Potential Component of Polymer Electrolyte Membrane of fuel cell, J. Phys. Chem. B., 116, 7357 (2012).
  • Minal More,, Swagata Pahari,, S. Roy, And Arun Venkatnathan, , Characterization of structure and dynamics of phosphoric acid doped benzimidazole mixtures: A molecular dynamics study, J. Mol. Mod., DOI: 10.1007/s00894-012-1519-8, 894-012 - -1519-8 (2012).
  • S. Roy, Particle based multiscale simulation techniques and application: Book chapter for Chemical Modeling 9, Royal Society of Chemistry., DOI: 10.1039/9781849734790-00092, (2012).
  • S. Roy, And M. Springborg:, Theoretical Investigation of the Influence of Ligands on Structural and Electronic Properties of Indium Phosphide Clusters, J. Phys. Chem., A 109, 13 - 24 (2005).

Research Interest

  • Physical Chemistry
  • Theory AND Computational Science
  • Fuel Cell Research
  • Polymer Chemistry
  • Polymer Physics
  • Materials Chemistry

Contact Details

Dr. Sudip Roy

Scientist Office: H-104, Polymer and Advanced Materials Laboratory
National Chemical Laboratory
Dr. Homi Bhabha Road
Pune 411008, India
Phone: +91 20 2590 2735
Fax: +91 20 2590 2615