Essentials of Computational Chemistry: Theories and Models

Throughout chemistry, computational techniques are becoming increasingly important. Problem solving and modelling is quickly achievable but as the power of computers increases so does the complexity of the tasks and the speed at which they are solved.
A basic understanding of the theory and concepts underpinning computational chemistry is therefore essential to all chemical science students, and Essentials of Computational Chemistry: Theory and Models delivers a thorough insight in a readable and approachable manner.
* Accessible as a text to advanced undergraduate students as well as graduate students
* Emphasises the basic concepts and applications rather than theory and mathematics
* Firmly places the subject in context, including many examples and applications
* Includes coverage and examples from inorganic, organic and biological chemistry and covers quantum mechanical and classical mechanical models
* Includes case histories that serve as an ideal basis for classroom discussion
* Delivers information in a readable and approachable manner

Essentials of Computational Chemistry, Theories and Models provides an accessible introduction to this fast developing subject. Carefully developed to encourage student understanding, the book begins with a presentation of classical models, gradually moving on to increasingly more complex quantum mechanical and dynamical theories. While recognising that some prerequisite mathematics is needed, the book carefully guides the reader through the key equations, placing each in context, and provides essential background information, together with numerous examples and applications.

Opening with a general introduction to the subject, early emphasis is placed on single-molecule (gas-phase) calculation, followed by a discussion of extensions to condensed-phase media. Primarily focusing on the calculation of equilibrium properties, excited states and reaction dynamics are covered as advanced subjects towards the end of the book.
* An accessible introduction, emphasising basic concepts and applications and including both quantum mechanical and classical mechanical models.
* Coverage and examples from inorganic, organic and biological chemistry
* Numerous examples and applications with selected case studies designed as a basis for classroom discussion
An invaluable asset to all students taking a first course in computational chemistry, molecular modelling, computational quantum chemistry or electronic structure theory. This book will also be of interest to postgraduates, researchers and professionals needing an up-to-date, accessible introduction to this subject.