Get set to do some number crunching

November 27, 2008

Computational Chemistry and Molecular Modeling: Principles and Applications

Authors: K.I. Ramachandran, G. Deepa and K. Namboori

Edition: First

Publisher: Springer

Pages: 397

Price: £55.99

ISBN 9783540773023

Although degree-level chemistry is far from the practical subject we remember from our school days, few researchers, let alone undergraduates, are used to using computational methods in chemistry.

K.I. Ramachandran et al have written a good textbook, with the best introductory section I have seen. The text starts with a few explanations and definitions of key concepts that gently ease the reader into the subject. It even goes as far as providing at the end of the first chapter a list of useful resources that takes the reader beyond the text's own references.

Unlike other textbooks, this one offers chapters that recap what should be prior knowledge, rather than just assuming it, much in the same way as a good lecturer doesn't merely jump straight into a course. This falls down, however, when it comes to mathematics. There are many concepts used in chemistry that can be explained only by using maths. Although it is not feasible to go back to mathematical basics, I for one find it difficult to leap right into matrices. I am aware that reteaching the entire subject would be an incredible tangent, but to assume such a high level of mathematical understanding is somewhat inconsistent with the ethos of the text.

Not only does it assume too high a level of mathematical knowledge, the book can also get maths heavy at times. As with many textbooks, there is a slight overemphasis on proof and a concurrent lack of explanation of what exactly the equations reveal.

The only other (admittedly minor) problem I had was that useful reference data - which would be of more use as an easy-to-find appendix - are occasionally located among the normal text instead.

The book tries to bridge the gap between general overviews of the subject area and specialist documents, and generally does this well. I read it alongside the Computational Chemistry Oxford Chemistry Primer (Guy H. Grant and W. Graham Richards), which, true to the series, was a good introduction, but the text by Ramachandran et al went into far more detail in the field. As an introduction, the two complemented each other nicely. The Primer is a good overview if all you need is a basic understanding, but if you're actually going to have to use your new-found knowledge, the text by Ramachandran et al is the way forward.

Who is it for? Advanced undergraduates or first-year postgraduates.

Presentation: Efficient.

Would you recommend it? Yes.

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