In recent years, there has been tremendous surge in research on understanding the properties of nanomaterials due to manifold interest in technological developments related to seemingly diverse elds such as miniature electronic devices (currently the device size is about 30 nm), molecular electronics, chemical and biological sensors with single molecular sensitivities, drug delivery, optical and magnetic applications (information storage, sensors, LED and other optical devices, etc.), design of novel catalysts, controlling environmental pollution, and green technologies (e.g., hydrogen-based energy storage systems, fuel cells), biological systems, drug design, protective coatings, paints, and material processing using powders, as well as the desire to develop fundamental understanding at the nanoscale, which includes a wide size range of materials in between the wellstudied atomic and molecular systems on the one hand and bulk systems on the other. Advances in our ability to produce, control, and manipulate material properties at the nanoscale have grown rapidly in the past two decades. New forms of nanomaterials such as cage-like fullerenes [1] and hollow nanotubes [2] have been discovered that have opened up new vistas. is has invigorated research e orts and has brought researchers in physics, chemistry,

materials science, and biology on a common platform to address problems of materials at the nanoscale. ere is so much to learn and so many new possibilities to design materials at the nanoscale that have no parallel in bulk and it would require much caution to develop applications. While there is very wide scope for research, it would be important to nd materials and develop technologies that would work in a controlled manner as well as to nd ways and guiding principles that could reduce experimental e ort and expedite discoveries. In this direction, computer simulations have become a golden tool [3,4] and these are rapidly growing as cost-e ective virtual laboratories that could also save much time and e ort as well as material used in real laboratories and o er insight that may not always be possible from experiments.