Modern Computational Chemistry

Adopting a distinct practical approach, this is the first book to concentrate on the application of modern computational methods without assuming an advanced background in theoretical chemistry or mathematics. This results in a comprehensive overview of the new and improved methods developed over the last decade in the area of computational chemistry. Following a brief theoretical introduction to these methods, special focus is placed on the application of specific methods for corresponding questions. This involves outlining the choice of the most suitable method for the calculation of transition states, solvent effects, and spectroscopic properties of several compound classes. Finally, applications in various fields including materials science and drug design are described using many practical examples. Links to and information about corresponding application software and data enable readers to use the latest methods. Consequently, this highly didactic book serves not only as a guide to applications but also allows an interpretation of the computational results. All set to become the principal reference source for graduates and researchers in academia and industry who are applying or starting to apply computational methods as well as those who need to interpret or evaluate the results.