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Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems, by David Young
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A practical, easily accessible guide for bench-top chemists, this book focuses on accurately applying computational chemistry techniques to everyday chemistry problems.
- Provides nonmathematical explanations of advanced topics in computational chemistry.
- Focuses on when and how to apply different computational techniques.
- Addresses computational chemistry connections to biochemical systems and polymers.
- Provides a prioritized list of methods for attacking difficult computational chemistry problems, and compares advantages and disadvantages of various approximation techniques.
- Describes how the choice of methods of software affects requirements for computer memory and processing time.
- Sales Rank: #1024483 in Books
- Published on: 2001-03-05
- Ingredients: Example Ingredients
- Original language: English
- Number of items: 1
- Dimensions: 9.39" h x 1.18" w x 6.48" l, 1.53 pounds
- Binding: Hardcover
- 408 pages
Review
"...could be read cover to cover, providing...important insights...could serve as an excellent reference volume...both researchers and students would find it valuable.... I would consider it essential to have on the shelf..." (Journal of the American Chemical Society, Vol. 123, No. 41, 2001)
"...offers a research guide rather than a primary text...students might find some of the material useful...explains to chemists how to use computational techniques to address real-world research problems." (SciTech Book News, Vol. 25, No. 4, December 2001)
"If you're looking for an aggregation of what's out there, and a starting point for further reading or research, then this book does a pretty good job." (Chemweb - Alchemist, 11 February 2002)
From the Back Cover
A complete bench-top guide to basic and advanced techniques used to solve real world research problems
Thanks to the proliferation of inexpensive, easy-to-use computational chemistry programs, the average laboratory chemist now has access to powerful tools once reserved solely for highly trained specialists. Computational Chemistry was designed specifically to enable chemists to add computational chemistry techniques to their working arsenal.
This book supplies the expert advice and guidance needed to confidently choose and successfully apply the correct computational chemistry techniques to an array of real world scientific problems. Computational chemist David Young provides clear-cut descriptions and step-by-step instructions for solving technical problems. He explores basic techniques in the field with a focus on their relative strengths and limitations. In addition, Young treats a range of advanced techniques from an easy-to-understand, nonmathematical standpoint, including transition structures, reaction coordinates, reaction rates, convergence problems, QM/MM, solvation, nonlinear optical properties, relativistic effects, mesoscale methods, and more.
Computational Chemistry features:
* Prioritized lists of methods for attacking difficult computational chemistry problems
* Brief critical reviews of most commercially available software packages, assessing each for its overall effectiveness and practical utility
* A review of the material from the perspective of various chemical systems (such as organic molecules, inorganics, biomolecules, polymers, liquids, or solids)
About the Author
DAVID YOUNG, PhD, is a scientist with Cytoclonal Pharmaceutics in Dallas, Texas. Prior to joining the team at Cytoclonal, Dr. Young worked as a super-computer analyst for Nichols Research Corporation and Computer Sciences Corporation, and as an affiliate professor of chemistry at Auburn University.
Most helpful customer reviews
13 of 14 people found the following review helpful.
A nice practical guide for the non-specialist
By Matt Stoker
This book is targeted at working chemists (not theorists) and engineers, who want to use computational chemistry to address real-world research problems. It does a good job of providing a general overview of a wide number of techniques with an emphasis on practical considerations, such as the appropriateness and accuracy of the various techniques for a given type of problem, and the potential pitfalls that must be avoided. It does a great job of explaining the jargon and technical nomenclature, which would otherwise stump new-comers to the field, including short descriptions of the various levels of theory (Semi-empirical Methods, HF, DFT Methods, Perturbation theory, CI, CC, etc...), Basis Sets (STO-3G, 6-31G, CBS, LANL2DZ, etc...), calculation types (geometry optimization, frequency calculations, population analysis), and so on. In addition it has a very useful appendix containing short reviews of about 30 different software packages used in the field.
While the book is a useful practical guide, the potential buyer should recognize that it is not intended to be a textbook on Quantum Chemistry. It provides a general overview of the various theories, indicating some of the major assumptions, but does not delve into any details of how the theories actually work or are implemented. It contains very little math and doesn't even attempt to explain how to solve the few equations it does have (the obvious assumption being that the computer will solve them). All of this is fine for the stated goal of the book, but the reader should realize that if he really wants to learn Quantum Chemistry, rather than just run a software program that uses it, he should at least find another book to read in conjunction with this one.
On the practical side, this book does a good job of pointing out the weaknesses and strengths of the many computational chemistry techniques. It also provides instructions for setting up calculations and, more importantly, recommendations for what to do when the calculations fail. On the downside, because the book covers such a wide range of topics and does not focus on a single software package or type of calculation, the advice or recommendations are sometimes too general to be of much use. Nevertheless, armed with this book, one of the many available computational chemistry software packages, and its corresponding user's manual any competent chemist or chemical engineer should quickly be able to start running useful calculations.
1 of 1 people found the following review helpful.
Unusable list of topics without explanation
By Dr. Matthias Lein
I had high hopes when I ordered the book. The table of contents is impressive and appears to cover almost the entire spectrum of computational chemistry. Even topics that aren't treated in other textbooks at all or only in a small paragraph have an entire chapter devoted to them in Young's book.
Unfortunately, the table of contents can only be described as a deliberate attempt to deceive the reader. Most (sub-) chapters of the book are only a few lines long and do nothing than stating the problem without further explanation or elaboration. At the end of each section Young has collected a list of references that readers might find useful. Quite tellingly, Young also references other textbooks of Computational Chemistry that explain the issues much better than this author does!
I don't think this book (in its current form) should have been published at all. A second edition, with proper treatment of all topics that the TOC promises and the body of the work doesn't deliver is certainly called for. Unfortunately, this is unlikely to happen as it would expand the page count of the book at least threefold.
1 of 1 people found the following review helpful.
A good book about computational chemistry
By Dr. Osvaldo Andrade Santos-Filho
A good book about computational chemistry. It is great as a review to any one which is starting using modern molecular modeling software.
- Osvaldo A. Santos-Filho
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