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Title: Essentials of Computational Chemistry : Theories and Models by Christopher J. Cramer ISBN: 0-471-48552-7 Publisher: John Wiley & Sons Pub. Date: 10 May, 2002 Format: Paperback Volumes: 1 List Price(USD): $60.00 |
Average Customer Rating: 5 (1 review)
Rating: 5
Summary: Chemistry by computers: an excellent introduction
Comment: Cramers' book is an excellent introduction to the field of computational chemistry. The book is organized in 15 chapters. Chapter 1 gives you a general overview on the interplay between Theory, Computation and Modeling. The next two chapters are devoted to molecular mechanics (ch. 2) and to simulation of molecular ensembles (ch. 3), namely molecular dynamics and Monte Carlo methods, which are necessary for a better understanding of later chapters on condensed phases (see ch. 11 and 12). Note, however, that quantum chemical methods are the main subject of this book and if you want to learn more about molecular simulation (i.e. force field-based methods), you will need to consult books like Frenkel & Smit's "Understanding Molecular Simulation" or else. Chapter 4 lays the foundations of molecular orbital (MO) theory and is closely followed by ch. 5 (semiempirical methods) and 6 (ab initio Hartree-Fock MO method). Electron correlation methods are discussed in ch. 7 while ch. 8 is devoted to density functional theory (DFT), whose merits and demerits in solving molecular problems are being compared to MO theory (cf. paragraph 8.5). The remaining six chapters discuss about charge distribution and spectroscopic properties (ch. 9), thermodynamic properties (ch. 10), implicit (ch. 11) and explicit (ch. 12) models for condensed phases, hybrid QM/MM methods (ch. 13), excited electronic states (ch. 14), and adiabatic reaction dynamics (ch. 15). At first sight, the book contains a lot of good written text, meaning that the author has placed special care in writing a book for beginners. This, however, does not mean that more experienced person should not consult/read the book. On the contrary, the expert may refresh/integrate his or her knowledge by selecting specific chapters, each sufficiently self-contained. A praiseworthy aspect of this book is seen at the end of each chapter where you will find a "Case study", showing how the learned concepts can be exploited to solve real chemical problems, followed by the "suggested readings" and "references" sections. I rated this book with five stars since it is clearly written and well organized. This book's brother is Jensen's "Introduction to Computational Chemistry", which should be consulted in your next learning step.
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Title: A Chemist's Guide to Density Functional Theory, 2nd Edition by Wolfram Koch, Max C. Holthausen ISBN: 3527303723 Publisher: Vch Verlagsgesellschaft Mbh Pub. Date: 11 July, 2001 List Price(USD): $80.00 |
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Title: Modern Quantum Chemistry : Introduction to Advanced Electronic Structure Theory by Attila Szabo, Neil S. Ostlund ISBN: 0486691861 Publisher: Dover Pubns Pub. Date: 02 July, 1996 List Price(USD): $16.95 |
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Title: Molecular Modelling: Principles and Applications (2nd Edition) by Andrew R. Leach ISBN: 0582382106 Publisher: Prentice Hall Pub. Date: 30 March, 2001 List Price(USD): $83.00 |
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Title: Introduction to Computational Chemistry by Frank Jensen ISBN: 0471984256 Publisher: John Wiley & Sons Pub. Date: 22 October, 1999 List Price(USD): $70.00 |
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Title: Computational Chemistry : A Practical Guide for Applying Techniques to Real World Problems by David Young ISBN: 0471333689 Publisher: Wiley-Interscience Pub. Date: 16 February, 2001 List Price(USD): $84.95 |
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