We are always looking for motivated master project students, Ph.D students and post doctoral fellows. If you are interested to join the fun of theoretical and computational chemistry please drop me an email (s.roy {.at.} ncl.res.in).

• Ph.D students and project fellows:

National Chemical laboratory conducts interview for CSIR-NET qualified students. To get started with me as a Ph.D student you have to appear in that interview. It is advisable to contact me directly to gather information regarding interview and the projects available.

In regular intervals there are positions available for project fellows. So please contact me in case you are interested to join as a project fellow. According to the rule of NCL and CSIR, project students can be hired on temporary basis but after 2 years of working experience with one publication and passing an interview conducted by CSIR the project students will be promoted to SRF.

• Post Doctoral, collaboration and Master students:

Please mail me directly.

• Possible areas of research:

• Force field development optimization for molecules and polymers -

There are many molecules which are chemically important and show many ambiguity in their properties in different thermodynamical conditions. Inadequate experimental techniques often lead to less understanding of the anomalies. Therefore, deriving new force field i.e. parameters of the potentials which are used in molecular dynamics simulations is important to understand the mechanism of the change in properties under certain thermodynamic condition from bulk simulations.

• Polymers and molecules under confinement and on the surface

Molecules behave differently on the surface and in the confinement. Polymers are used to coat a surface to hinder chemical reactions on the surface. Therefore molecular dyanamics simulations can be used to unvail the observed phenomena. Confinement can also tune properties of materials. Nanoconfinement can tune the properties of nanomaterials to a certain extent. Computer simulations mainly ab-initio and classical molecular dynamics is therefore useful for designing such material.

• Protein conformations

Understanding protein conformation is very important from biological perspective. Decoding of protein conformations can be done by many experimental techniques like NMR spectroscopy, fluorescence spectroscopy, X-Ray crystallography and ESR spectroscopy. But in many cases NMR fails to predict exact structure of the protein or protein oligomers due to the lack of long range interactions and X-Ray crystallography is only useful for certain proteins which can be crystallized. ESR (mainly Pulsed method like PELDOR and DEER) techniques play an adequate role to measure distances between different domains of the protein. Here molecular dynamics and in some case intelligent coarse graining approach can play a big role to elucidate the conformations of protein just by taking ESR measured distances as constraints.

• Mesoscale dissipative particle dynamics (DPD) simulation method development

Development of dissipative particle dynamics simulation has already been done and well tested for last 10 years to model polymers. Dissipative particle dynamics takes the advantage of larger length and longer time scale just by collecting few hundreds of atoms together in beads according to their functional groups. Then these beads connected by springs, interact via soft repulsive force and evolves with time by Newton's equation of motion. Therefore DPD has potential to be widely used for polymers, block copolymers, polymer blends. There are still many rooms left to be developed and simultanously can be implemented for the simualtion of complex polymeric systems.

• Application of Dissipative particle dynamics to polymer nanotube composites

As DPD is a mesoscale technique it can be used to study morphologies, percolation network formation, rheological and mechanical properties of composite materials.

• Multiscale simulation method development

Multiscale simulation is a cutting edge technique to understand phenomena of same materials at different lengths and time scales. Different properties of material occur at different scales e.g., hydrogen bonding can be studied by ab-initio quantum chemical methods, hydrogen bonding network in the same material but in the bulk phase can be studied by classical molecular dynamics, if it is a block copolymer and one phase is responsible for proton conduction via hydrogen bond network then morphologies of the phases can be studied by mesoscale simulations like coarse graining or DPD. Therefore, all the methods are related and they are related by proper exchange of parameters from one method to another. There is no single method to do a multiscale simulation. Therefore, it is always a challenge developing unique method for a new system to study.

• Multiscale simulations of fuel cell polymer membrane

Fuel cell polymer membrane is a material where multiscale simulation techniques can be used. There are continuous search for new membranes for fuel cells. Understanding the mechanism of proton conductivity, structure-conductivity relation from computer simulations is important to design these materials.

• Structural and electronic properties of low dimensional nanotmaterials

Low dimensional materials like clusters, natotubes, nanowires are cutting edge materials to design devices. Therefore understanding the structure-property relation, unveiling electronic properties of such demanding materials always help to tune the properties according to the need of the application.