Computational Chemistry and Molecular Simulation

Computational Chemistry and Molecular Simulation presents the basics of computational chemistry and molecular simulation methods in an easey-to-understand manner. From Bohr's studies of the atom to quantum wave mechanics, the book presents the many significant historical events in the field. Chapters discuss the functional methods related to these developments. In addition, the same treatment is given to the field of molecular dynamics and mechanics. Specific examples show the application of the fundamental principles of computational chemistry and molecular simulation to materials science, engineering, and life sciences.