PDF Ebook Introduction to Computational Chemistry
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Introduction to Computational Chemistry
PDF Ebook Introduction to Computational Chemistry
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Product details
Paperback: 599 pages
Publisher: Wiley; 2 edition (2007)
Language: English
ISBN-10: 0470011874
ISBN-13: 978-0470011874
Product Dimensions:
7.5 x 1.4 x 9.7 inches
Shipping Weight: 3 pounds
Average Customer Review:
4.3 out of 5 stars
9 customer reviews
Amazon Best Sellers Rank:
#704,896 in Books (See Top 100 in Books)
When computational chemistry entered the practical realm during the 1990s, the prior edition of the text seemed necessary. As before this book offers practical advice to the novice and experienced theoretician, as well. If you decide to try the book -- be ready to recall a whole lot of Physical Chemistry.The book is lean in its approach-- so be wary. If you feel as if you need deeper explanations of the concepts, please go to Cramer's text on computational chemistry. Professor Jensen is is one of the authors of GAMESS computational package. Overall,-- I highly recommend the text, it will challenge newbies but there lie the obvious rewards.
Provides an excellent overview of quantum mechanical computational chemistry methods. Discusses semiempirical, wave mechanics and density functional approaches in great detail. Also goes a good job discussing basis sets, optimization methods etc. Unfortunately, much less attention is given to other computational methods such as molecular mechanics. If one desires an overview of the entire compuational chemistry field, I reccommend Molecular Modeling by Leach. If your interests lie primarily in QM methods, this book has a more complete discussion of these methods than Leach's text.
I found a first year in my research group reading this textbook, and I was surprised to find that it addressed common computational techniques in a clear way that filled in a few gaps in my knowledge. Well-pleased with the book, but binding will probably give out if you're not gentle.
I'm still in the process of reading this textbook. The main reason I purchased it was 1. I got it for $5 from an amazon seller and 2. I'm interested in learning about electronic structure calculations. The book seems to be very good at describing setting up the reader for understanding how to do calculations involving bonding , which makes sense given that its a computational chemistry text. The only thing that I'm really having a hard time with is the significant difference in lingo and presentation compared to a physics approach. I feel like this is a common occurance between physics and chemistry; the lack of uniformly treating the topic.
Excellent written text with a lot of depth and provides great insight for someone who is starting in computational chemistry.
Thank you for getting it to me on time and in good contrition as mentioned. Will look up in future need
For a brief, general introduction to Computational Chemistry I prefer Grant & Richards', and for a deeper, detailed description of the whole filed, Leach's. Jensen is mainly oriented towards 'ab initio' methods with a touch of Molecular Mechanics.This book starts with a short introduction to Molecular Mechanics and Dynamics, and then moves on to 'ab initio' Quantum Chemistry methods, to which it is mainly devoted and where it extends in greater detail. There, it becomes an excellent and deeper introduction to all the methods of Quantum Chemistry, and gets its true value.Detailed descriptions of the different levels of theory, basis sets, density functional theory, semiempirical methods, relativistic methods, etc... make it an excellent introductory reading. Math coverage is just enough to undertand what is going on and how it will affect the computation, but not enough to help you write or design your own software.There are lots of examples along the book used to illustrate the points, and an invaluable chapter comparing the different methods, their accuracy and performance and their utility in different calculations. The book carefully avoids tying to specific software packages and keeps examples on a higher level thus maintaining its applicability and generality. This is a good book for those mainly interested in Quantum Methods, wishing to learn about them, how they work and how they are applied in practice, as well as how they are implemented and what this will cost in computability and computer time. The initial chapters on MM and MD are detailed enough to provide a starting link to the methods used for more complex molecular systems.
This is a good introductory computational chemistry book. It covers all the fundamental topics, and they are very clearly explained.Even so, unfortunately it really lacks mathematical clearness and preciseness: steps are often not explained or neglected (maybe it is required a maths background wider than mine), and several errors (e.g. concerning + and - symbols) are present. This really made me go crazy more than once.
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