Essentials of Computational Chemistry: Theories and Models (Paperback)

by Christopher J. Cramer (Author) "A clear definition of terms is critical to the success of all communication..." (more)
Key Phrases: glucose conformers, mean unsigned errors, polarization free energy, New York, American Chemical Society, Quantum Chem (more...)

Editorial Reviews

Product Description
Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject.  Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas.  The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.

From the Back Cover
Essentials of Computational Chemistry, Theories and Models, Second Edition provides an accessible introduction to this fast developing subject. Extensively revised and updated, the Second Edition has been carefully developed to encourage student understanding and to establish seamless

connections with the primary literature for the advanced reader. The book opens with a presentation of classical models, before gradually moving on to increasingly more complex quantum mechanical and dynamical theories. Coverage and examples are drawn from inorganic, organic and biological chemistry.

• evolving topics like density functional theory, continuum solvation models, and computational thermochemistry brought firmly up-to-date
• carefully guides the reader through key equations, providing background information and placing each in context.

• numerous examples and applications with selected case studies designed as a basis for classroom discussion.
• supplementary website with exercises problems and updates: www.pollux.chem.umn.edu/8021/

Invaluable 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.

Reviews of the First Edition

"This is an excellent text for graduates or advanced undergraduates in any field of chemistry……the text provides an excellent introduction to the field for students and researchers in any area of chemistry" Theoretical Chemistry Accounts, 2003

"…..this book has a lot to recommend to undergraduate students as a way of getting them involved in computational chemistry…Professor Cramer has done a superb job and deserves congratulating" The Alchemist, 2003

" ‘Essentials’ is a useful tool not only for teaching and learning but also as a quick reference, and thus will most probably become one of the standard text books for computational chemistry"

Journal of Chemical Information and Computer Science, 2003

See all Editorial Reviews

Product Details

• Paperback: 618 pages
• Publisher: Wiley; 2 edition (November 15, 2004)
• Language: English
• ISBN-10: 0470091827
• ISBN-13: 978-0470091821
• Product Dimensions: 9.4 x 6.6 x 1.4 inches
• Shipping Weight: 2.6 pounds (View shipping rates and policies)
• Average Customer Review: 4.6 out of 5 stars See all reviews (5 customer reviews)
• Amazon.com Sales Rank: #279,127 in Books (See Bestsellers in Books)

Customer Reviews

Most Helpful Customer Reviews

26 of 28 people found the following review helpful:

4.0 out of 5 stars Excellent treatise, May 18, 2005

By	Newton Ooi (Phoenix, Arizona United States) - See all my reviews (TOP 1000 REVIEWER)    (REAL NAME)

This book is a follow-up to a previous release and is a great textbook for learning how to simulate atoms, molecules, and fluid mixtures using a variety of techniques. Its positive attributes includes the following:

1. The author makes it a point to explain the various phrases, acronyms, and terms common in the field, but which may confuse the novice or outsider. For example, the first chapter explains the concept of a potential energy surface, how it can be obtained, and the information that can be gleaned from it. These are simple concepts to those experienced in atomistic modeling but can be mysterious to newcomers.

2. The mathematics in the text are simple enough to be understood without the reader having to resort to proving things herself, but they are complete enough to understand how physical concepts are represented and solved. The equations are also set apart from the text such that they are easy to read.

3. There are a lot of diagrammatic figures that explain what is going on; i.e. how atoms interact via certain empirical potentials. One can also tell that the figures were made specifically to teach a concept, and are not reproductions from a publication.

4. The text is appropriate for first-year graduate students in physics, engineering, and chemistry, and the book provides chapters dedicated to quantum mechanics and thermodynamics, the two topics science and engineering students have the most difficulty in.

5. The case study at the end of each chapter are well laid out and do a good job of illustrating the concepts taught in that chapter.

6. There are a lot of flowcharts that show the process by which a calculation is carried out. See for example the appendix on determining the point symmetry of a molecule. Flowcharts are essentiall to understanding how software works, and is probably the biggest difference between computer science and all the other sciences. Computers execute instructions and programmers use flowcharts to decide how a software is put together. Classes and books in the other science and engineering majors are often devoid of flowcharts, so the use of flowcharts in this book helps the reader get into the computational mindset.

7. The list of references at the end of each chapter are primarily to review articles and articles that introduced important concepts. This provides the reader alternate sources of learning. Gone are long lists of case studies and published data.

With so many pluses, why did I give four stars instead of five? Four reasons mainly.

A. There is almost no coverage of the algorithms used to do the mathematics, whether it be diagonalizing the Hamiltonian, or an Ewald summation of interatomic potentials. For example, I do not recall reading anything about the conjugate gradient method anywhere in the book, yet this algorithm is coded into most major codes in computational chemistry like VASP, SIESTA, ADF, etc...

B. There was minimal discussion of techniques for modeling solids. There were chapters dedicated to modeling gases and liquids, but nothing on solids. This is especially disheartening considering that most of the funded chemistry (theoretical and experimental) going on today involves solids; whether it is designing new polymers, hydrogen storage for fuel cells, or examining surface catalysis.

C. A lot of the research going on today in chemistry is in the properties of surfaces and interfaces. Yet there is little mention on modeling of the concepts related to this; such as surface and interface energy, interface lattice msimatch, symmetry of slabs, etc...

D. The book emphasizes the theories behind doing a calculation, such as the Hartree-Fock method, DFT, force fields, etc.. But there is only some mention on the data that can be generated by a simulation software, and how to use them. The examples I can recall are bond orders, population analysis, radial distribution function, and charge density. Other items that should have been included include density of states (vibrational and electronic), electron localization function, and optical properties such as refractive index or dielectric constant.

Overall, it is still a great book and one worth reading.

2 of 2 people found the following review helpful:

5.0 out of 5 stars Great primer for students and faculty alike, August 2, 2007

By	Jason G. Gillmore "Prof. G." (Holland, MI, USA) - See all my reviews (REAL NAME)

This summer one undergraduate and I made my first research foray into computation chemistry. This book from one of the best names in the field was a useful and approachable primer to the uninitiated, but also had sufficient depth to be meaningful to a broad audience. The student took this book as a springboard and reference into the primary literature and her own research, and was able to work independently - I finally have the book back for a long enough amount of time to get to read a lot of it for myself! We're writing our first computational communication this fall, so obviously we learned what we're doing!

1 of 1 people found the following review helpful:

5.0 out of 5 stars A solid introduction, November 10, 2008

By	Karl Hungus (MD) - See all my reviews

This is a good concept-based text for computational chemistry. As others have mentioned, this book does not cover every equation and derivation. Rather, it is more conceptual, using a more pictorial approach. In my opinion, this conceptual approach is more pedagogically useful than a purely mathematical approach for beginners to the subject. Other computational texts often take the approach that a good equation is worth a thousand words. This may be true, but it may also take a thousand minutes to figure out what that equation means. Equations also do little to stir the imagination if one cannot visualize what they really mean. But make no mistake--the really important equations are presented here, but where they are included the various terms are well-defined.

I thought this book was particularly good at showing the strengths and weaknesses of a given model theory. Tables with RMS errors are here aplenty, which are helpful to get an idea of the accuracy of varying levels of theory over some test set for a given property. Coverage is particularly good for pathological cases for theory (e.g. open-shell singlet diradicals, spin contamination, root switching, etc), which is helpful for newcomers to theory.

The organization is also logical, starting with the more easily understandable classical approaches (such as MM) before getting to wavefunction/DFT based methodologies. The description of how parameters for MM are coded is particularly well-described (e.g. fourier series for torsions, Lennard-Jones potentials for van der Waals, etc).

My adviser finally broke down and bought me a copy of this book since I was always stealing his. It's worth having as a reference, and I think $60 is a very fair price for what you get.