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.