Theoretical and Computational Chemistry

 

Statistical Mechanics and Bimolecular Simulations:

·      Modeling and simulations at Nanoscales

·      Statistical Theory of Protein folding & Combinatorial Protein Design

·      Statistical Mechanics and Molecular dynamics Simulation of biopolymers such as proteins, DNA and membranes

·      Statistical Mechanics and dynamics of Branched polymers and Polymer networks

 

 

Theory of Interfacial and Electrochemical Systems:

 

·      Modeling complex interfaces as random geometries and random topologies with fractal and non-fractal properties.

·      Diffusive and reactive transport to complex interfaces (i.e. rough and/or porous structures): metal and semi-conductor electrodes, membranes and solid catalysts.

·      Transport across electrochemical interfaces coupled to complex reaction schemes.

·      Electrode dynamics in electrodeposition and electrodissolution: fractal and non-fractal model.

·      Spatiotemporal pattern formation in electrochemical systems.

 

·      Dynamics of wetting and dewetting of rough and porous surfaces.

 

Soft Materials (Theory):

 

·      Complex Fluids: Polymer melts and concentrated solutions

·      Molecular models for polymer dynamics for the complex polymer topologies and polydispersed polymeric systems

·      Polymer blends: Modeling of the physical properties like glass transition temperature and their viscoelastic behavior

·      Artificial Muscles based on nematic polymers and gels Polymers adsorbed and grafted at interface

·      Rheology of Complex Fluids

 

 

Computational Quantum Chemistry:

 

·      Electrically Conducting Polymers and Biopolymers

·      Density Functional Study of Potential Energy Surfaces and Clusters of First Transition Series Oxides

·      Theoretical studies on surface-adsorbate interactions on nanosurfaces, drug-DNA interactions, tautomerism and mutation, activation parameters and rate constants; quantum and molecular dynamics studies on biologically active molecules

·      Theoretical Study of Substitutent Effects, Reaction Mechanisms, Potential Energy Surfaces and Excitation Energies. Photophyscial Studies.

 

 

 

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