Computational Chemistry by Lewars, Errol G.;

Rövid leírás:

The second edition of this popular textbook has been revised to improve explanations and to add topics which were not featured in the first edition. It also contains extended, updated examples and references. The questions (the hallmark of a genuine textbook) at the end of each chapter fall into two classes: to test and reinforce the reader?s understanding, and to encourage deeper thought. As in the first edition, all pivotal statements and examples are supported by original literature references, and these have been updated to 2009 and 2010. Many calculations included by the author serve to illustrate and to show the scope of various methods.

The main methodologies, e.g molecular mechanics, ab initio, semiempirical, and density functional theory (DFT), are introduced in a historical context (but without glossing over scientific detail) because the author believes that a scientific text should also be a humane exposition and not a collection of recipes.

This textbook is intended for undergraduate and graduate students working in computational and theoretical chemistry courses and for researchers in universities and industry to whom computational chemistry may be useful. It may be used for self-study or with an instructor.

"Errol Lewars has done it again. The author of "Modeling Marvels: Computational Anticipation of Novel Molecules" has written a new edition of another of his highly interesting and informative books, one that interleaves and interweaves rigorous theory, computational protocol, dare I say "classical chemistry", and biographical snapshots. Both the novice and practitioner will find much to enjoy and be educated by Lewars' decision to include easier questions, harder questions and answers that accompany the text." (Prof. Joel F. Liebman, University of Maryland, Baltimore County, UMBC, USA)

Review of 1st edition: ?An Outstanding Academic Title? ? Choice Magazine

Hosszú leírás:

This corrected second edition contains new material which includes solvent effects, the treatment of singlet diradicals, and the fundamentals of computaional chemistry.

"Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics" is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment.

The following concepts are illustrated and their possibilities and limitations are given:

- potential energy surfaces;
- simple and extended Hueckel methods;
- ab initio, AM1 and related semiempirical methods;
- density functional theory (DFT).

Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers. 

From the reviews of the second edition:

?The purpose of this volume ? is to teach the basic concepts and methods of computational chemistry. ? Lewars ? has provided programs and sufficient information on background and theory for advanced students and scientists to use the programs effectively. ? Literature references are clear, extensive, appropriate, and current, making the volume an excellent research source. ? changes and additions in this edition make it a superior textbook and resource for libraries supporting chemistry and physics programs. Summing Up: Highly recommended. Upper-division undergraduates through professionals/practitioners.? (D. A. Johnson, Choice, Vol. 48 (10), June, 2011)

?There are many textbooks and monographs devoted to computational chemistry but ? Lewars? is unique. In addition to the principles of computational chemistry, there is a real attempt to provide an insight into the ?nuts and bolts? of how various models work. ? will appeal to the fledgling computational chemistry PhD student, the lecturer designing a course, and to the experienced researcher who wishes to do their own calculations and wants to understand more about what is going on inside the ?black box?.? (Rob Deeth, Chemistry World, October, 2011)

?This text offers a vast and insightful overview for beginner and expert ? . the book is concise and easy to understand, with example solutions and diagrams used effectively to support explanations. The author does an outstanding job of balancing theoretical background with practical application to keep the text engaging and relevant. ? This is an excellent introduction and reference book for anyone with an interest in the subject.? (The Times Higher Education, November, 2011)

Tartalomjegyzék:

1. An outline of what computational chemistry is all about.- 2. The concept of the potential energy surface.- 3. Molecular mechanics.- 4. Introduction to quantum mechanics in computational chemistry.- 5. Ab initio calculations.- 6. Semiempirical calculations.- 7. Density functional calculations.- 8. Some "special" topics: (a) solvation, (b) singlet diradicals, (c) a note on heavy atoms and transition metals.- 9. Selected literature highlights, books, websites, software and hardware.