The book covers a diverse range of topics based on computational studies including modeling and simulations based on quantum chemical studies and molecular dynamics (MD) simulations. It contains quantum chemical studies on several molecules including biologically relevant molecules and liquid crystals and various aspects of super atomic clusters including super alkalis and super halogens. It gives an overview of MD simulations and their applications on biomolecular systems such as HIV-1 protease and integrase.

Features:

• Includes first principle methods, density functional theory as well as molecular dynamics simulations.
• Explores quantum chemical studies on several molecules.
• Gives readers an overview of the power of computation.
• Discusses super atomic clusters, superalkalis, and superhalogens.
• Covers themes from molecules, clusters, materials as well as biophysical systems.

This book is aimed at researchers and graduate students in materials science and computational and theoretical chemistry.