Essentials of Computational Chemistry: Theories and Models [Paperback]

Christopher J. Cramer (Author)

Book Description

ISBN-10: 0471485527 | ISBN-13: 978-0471485520 | Publication Date: April 26, 2002 | Edition: 1

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

Editorial Reviews

Review

"...This book does the job better than any other 'chemistry for the future' book I have read..." (Chemistry Industry, 1 July 2002)

"...this is a first rate book...I am happy to recommend it... (Chemistry in Britain, July 2002) 

"...an excellent example of how mainstream computational chemistry models can be introduced to the novice..." (Perkin Transactions)

"...an excellent introduction to the field...this is a fine and practical book..." (Theoretical Chemistry Accounts, December 2002)

"...an excellent textbook, ideally suited for bridging the gap between introductory quantum mechanics and specialist theoretical chemistry textbooks...this book will become a bestseller in the field." (Angewandte Chemie International Edition, Vol. 42, No. 4, 2003)

"...I think this book has a lot to recommend to undergraduate students .... Professor Cramer has done a superb job and deserves congratulating." (The Alchemist, 13 May 2003)

"...accessible and easy to read...well-written and the presentation is good..." (Euro Jnl of Chemical Phys and Physical Chem. Vol.110, No.4, 2003)

From the Back Cover

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.

Product Details

• Paperback: 562 pages
• Publisher: John Wiley & Sons; 1 edition (April 26, 2002)
• Language: English
• ISBN-10: 0471485527
• ISBN-13: 978-0471485520
• Product Dimensions: 9.5 x 6.7 x 1.2 inches
• Shipping Weight: 2.1 pounds
• Average Customer Review: 4.7 out of 5 stars  See all reviews (3 customer reviews)
• Amazon Best Sellers Rank: #1,456,574 in Books (See Top 100 in Books)

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Customer Reviews

Most Helpful Customer Reviews

34 of 35 people found the following review helpful:

5.0 out of 5 stars Chemistry by computers: an excellent introduction, December 1, 2002

By 

Pichierri Fabio (Japan) - See all my reviews
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This review is from: Essentials of Computational Chemistry: Theories and Models (Paperback)

Cramers' book is an excellent introduction to the field of computational chemistry. The book is organized in 15 chapters. Chapter 1 gives you a general overview on the interplay between Theory, Computation and Modeling. The next two chapters are devoted to molecular mechanics (ch. 2) and to simulation of molecular ensembles (ch. 3), namely molecular dynamics and Monte Carlo methods, which are necessary for a better understanding of later chapters on condensed phases (see ch. 11 and 12). Note, however, that quantum chemical methods are the main subject of this book and if you want to learn more about molecular simulation (i.e. force field-based methods), you will need to consult books like Frenkel & Smit's "Understanding Molecular Simulation" or else. Chapter 4 lays the foundations of molecular orbital (MO) theory and is closely followed by ch. 5 (semiempirical methods) and 6 (ab initio Hartree-Fock MO method). Electron correlation methods are discussed in ch. 7 while ch. 8 is devoted to density functional theory (DFT), whose merits and demerits in solving molecular problems are being compared to MO theory (cf. paragraph 8.5). The remaining six chapters discuss about charge distribution and spectroscopic properties (ch. 9), thermodynamic properties (ch. 10), implicit (ch. 11) and explicit (ch. 12) models for condensed phases, hybrid QM/MM methods (ch. 13), excited electronic states (ch. 14), and adiabatic reaction dynamics (ch. 15). At first sight, the book contains a lot of good written text, meaning that the author has placed special care in writing a book for beginners. This, however, does not mean that more experienced person should not consult/read the book. On the contrary, the expert may refresh/integrate his or her knowledge by selecting specific chapters, each sufficiently self-contained. A praiseworthy aspect of this book is seen at the end of each chapter where you will find a "Case study", showing how the learned concepts can be exploited to solve real chemical problems, followed by the "suggested readings" and "references" sections. I rated this book with five stars since it is clearly written and well organized. This book's brother is Jensen's "Introduction to Computational Chemistry", which should be consulted in your next learning step.

1 of 1 people found the following review helpful:

4.0 out of 5 stars An Overview of Computational Chemistry, August 6, 2007

By 

Alexandre A. Souza "Alexandre" (Teresina, PI Brazil) - See all my reviews
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This review is from: Essentials of Computational Chemistry: Theories and Models (Paperback)

A good overview of Computational Chemistry. Nevertheless, one cannot expect to learn Hartree-Fock or Density Functional Theory from this book alone. That is why I rated it four stars.

2 of 3 people found the following review helpful:

5.0 out of 5 stars great introduction book, September 26, 2003

By 

mart h (Sherbrooke, Quebec Canada) - See all my reviews

This review is from: Essentials of Computational Chemistry: Theories and Models (Paperback)

I don't have really much more than this to say. It is a great introduction book to computationnal chemistry. I basically learnt computationnal chemistry with this book alone. Everything is well explained and for the ones interested in the mathematics behind this science there is a very good overlook. For advanced topics another book should be used, but it is the ideal book for a first contact with this topic. I have recommended this book to a person who work with me and she realy appreciated this book too.