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Essentials of Computational Chemistry: Theories and Models Paperback – October 29, 2004

ISBN-13: 978-0470091821 ISBN-10: 0470091827 Edition: 2nd

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Editorial Reviews

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:

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

About the Author

Christopher Cramer, Professor of Computational Chemistry Department of Chemistry, University of Minnesota,Minneapolis, USA

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Product Details

  • Paperback: 618 pages
  • Publisher: Wiley; 2 edition (October 29, 2004)
  • Language: English
  • ISBN-10: 0470091827
  • ISBN-13: 978-0470091821
  • Product Dimensions: 6.7 x 1.1 x 9.7 inches
  • Shipping Weight: 2.3 pounds (View shipping rates and policies)
  • Average Customer Review: 4.5 out of 5 stars  See all reviews (13 customer reviews)
  • Amazon Best Sellers Rank: #100,471 in Books (See Top 100 in Books)

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Customer Reviews

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See all 13 customer reviews
It is a good book to start with for computational chemistry.
T. M. Lim
Easy to understand, presents matter in a clear fashion and it has lots of useful tidbits and tips to understanding and implementing the information for my own work.
D. Marell
I used it to study for my DFT class and it covered just about everything!

Most Helpful Customer Reviews

44 of 46 people found the following review helpful By Newton Ooi on May 18, 2005
Format: Paperback
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.
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4 of 4 people found the following review helpful By Karl Hungus on November 10, 2008
Format: Paperback
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.
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3 of 3 people found the following review helpful By Jason G. Gillmore on August 2, 2007
Format: Paperback
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!
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2 of 2 people found the following review helpful By Ash Jogalekar VINE VOICE on August 21, 2009
Format: Paperback
Chris Cramer's book on computational and theoretical chemistry is among the most sophisticated and well-written I have come across. The main strength of the book is its treatment of quantum mechanics and statistical mechanics. Cramer who is a world-renowned expert on solvation especially excels in describing important implicit and explicit solvation models. The book often puts emphasis on what we can call the philosophy of computational models. Cramer has a knack of analyzing the big picture that encompasses the specifics and elegantly describes the possibilities, pitfalls, perils and promises of models.

The one problem I have with the book is the absence of biological topics which could have been covered for illustrating the applications of the models. The case studies that have been provided in boxes are valuable but almost entirely consist of pure organic and organometallic chemical studies. For a treatment of applications to biological systems I would recommend Andrew Leach's book on molecular modeling. The other minor limitation of the book is that it might not be entirely suitable for a beginner who might find the derivations and language a little too sophisticated. However a diligent beginner's perseverance would still pay off. For the intermediate level student though, this is a very valuable if not the most comprehensive treatment of theoretical and computational chemistry models that is around, especially for understanding the philosophy of the subject.
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Essentials of Computational Chemistry: Theories and Models
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