I started writing this thesis not only to obtain a doctoral degree, but also to compile in a particular way all the work that I have done during this time. The articles published during these years can only give a short ...

In this thesis, we investigate the entanglement and magnetic properties of frustrated spin systems and correlated electronic properties of conjugated carbon systems. In chapter 1, we present different approaches to solve ...

The thesis presents detailed results of theoretical analyses based on extensive computer simulation studies with an aim to explore, quantify whenever possible, and understand structure and dynamics of polymers and proteins ...

The research in the area of metal-organic frameworks (MOFs) continues to be interesting for their unique structures and tunable properties. In this thesis, the various aspects of metal-organic frameworks (MOFs) compounds ...

This thesis deals with theoretical studies of electronic properties of organic conjugated molecules. The first chapter introduces different classes of organic conjugated molecules which possess high hole mobility, large ...

Ceria based materials have attracted a great deal of interest particularly in area of UV shielding, oxide ion conductivity, solid state electrolyte for fuel cells, automotive exhaust catalysis, water gas shift (WGS) reaction ...