Computational chemistry and molecular modeling is a fast emerging area which is used for the modeling and simulation of small chemical and biological systems in order to understand and predict their behavior at the molecular level. It has a wide range of applications in various disciplines of engineering sciences, such as mate- als science, chemical engineering, biomedical engineering, etc. Knowledge of c- putational chemistry is essential to understand the behavior of nanosystems; it is probably the easiest route or gateway to the fast-growing discipline of nanosciences and nanotechnology,...

Computational chemistry and molecular modeling is a fast emerging area which is used for the modeling and simulation of small chemical and biological systems in order to understand and predict their behavior at the molecular level. It has a wide range of applications in various disciplines of engineering sciences, such as mate- als science, chemical engineering, biomedical engineering, etc. Knowledge of c- putational chemistry is essential to understand the behavior of nanosystems; it is probably the easiest route or gateway to the fast-growing discipline of nanosciences and nanotechnology,...