# COMPUTATIONAL CHEMISTRY DE ERROL LEWARS PDF

Editorial Reviews. Review. Highly recommended by CHOICE ” Lewars writes clearly and uses Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics – Kindle edition by Errol G. Lewars. (D.A. Johnson, Spring Arbor University in CHOICE, Current Reviews for. Introduction to the Theory and Applications of. Molecular and Quantum Mechanics. Errol Lewars. Chemistry Department. Trent University. Peterborough, Ontario. Computational chemistry has become extremely important in the last decade, being Errol Lewars An Outline of What Computational Chemistry is All About.

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Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research.

Yet there have been few books designed to teach the subject to nonspecialists. 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:.

Enter your mobile number or email address below and we’ll send you a link to download the free Kindle App. Then you can start reading Kindle books on your smartphone, tablet, or computer – no Kindle device required. To get the free app, enter your mobile phone number. Lewars writes clearly and uses illustrations and examples End-of-chapter questions are divided into easier and harder levels and a large number of pertinent references are given.

The reference material, including books on computational chemistry, appropriate Websites, examples of computational chemistry software with brief descriptions and critiques, and discussion of available hardware is worth the book’s price.

A welcome contribution to the field. You’ve done a good job. Your approach here is good. Too often, science is presented dispassionately in books. To see some of the history of these methods makes them more real, I think. As you know, computational chemistry is a sprawling subject.

Even when one picks out a few core topics to write about, one must still face the difficult challenge of striking the right balance between underlying theory, choosing the right method, and performance of each method. As I say, you have made beautiful choices. I hope the book finds its way on to many chemist and chemistry student desks. 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: As in the first edition, all pivotal statements and examples are supported by original literature references, and these have been updated to and Many calculations included ergol the author serve to illustrate and to show the scope of various methods.

The main methodologies, e. This textbook is intended for undergraduate and graduate students chemisyry in computational and theoretical chemistry courses and for researchers chemistr universities and industry to whom computational chemistry may be useful. It may be used for self-study or with an instructor. 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. Review of 1st edition: Would you like to conputational us about a lower price?

### | Computational Chemistry | | Errol G. Lewars | Boeken

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

Read more Read less. Discover Prime Book Box for Kids. Kindle Cloud Reader Read instantly in your browser. Customers who bought this item also bought. Page 1 of 1 Start over Page 1 of 1. Essentials of Computational Chemistry: See all Editorial Reviews. Product details File Size: Springer; 1 edition May 8, Publication Date: May 8, Sold by: Share your thoughts with other customers. Write a customer review. Showing of 3 reviews. Top Reviews Most recent Top Reviews.

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If you are looking lewarz a book that gives you all the basics in modern computational chemistry without all the extensive mathematics, this is the book for you. The quantum mechanics that is required by this book is minimal. If you have a course in quantum mechanics in physical chemistry such as that in Peter Atkins’ “Physical Chemistry” and basic knowledge of variational method and perturbation theory, this is all you need to understand this book.

Quantum mechanics such as that presented in Atkins’ “Molecular Quantum Mechanics” or Levine’s “Quantum Chemistry” is helpful but not essential. You do need a good understanding of mathematical techniques such multivariable calculus, Lagrange multiplier and basic linear Algebra. Computationzl technique of Lagrange multiplier is used repeatedly to derive some of the important equations.

It is basically a mathematical technique that is used to determine an extremum value of rerol function under a constraint. This book explains them all. It is also full of illustrative examples. Modern computational technqiues such as molecular mechanics, Huckel and Extended Huckel molecular orbital theory, semi-empirical methods that were pioneered by John Pople and Michael J. Dewar, ab-initio methods such as Hartree Fock and Moller Plesset and density functional theory are well covered in this book.

The author carries out actual calculations on simple system such as protonated helium to illustrate the principles of some of mathematics discussed in the text. The mathematics is presented in a step by step manner. The strengths and weaknesses of each method are discussed throughout the text and illustrate with many interesting examples of organic molecules. Exercise at the end of each chapter very informative and challenging. Some of them are philosophical.

### Computational Chemistry (eBook, PDF) von Errol G. Lewars – Portofrei bei

There are quite a few good texts on computational chemistry. These books, especially the latter, are by far more mathematical than this one. This book serves as a bridge from elementary quantum chemistry to more advanced computational chemistry books. Maybe there just isn’t any way into the basics of modern computational chemistry.

Lewars introduces the easy parts in a clear enough way. Potential energy surfaces make sense. Molecular mechanics has a good, intuitive feel – it’s the cemistry model, elaborated to include plane and dihedral angles, representing force fields derived from other sources. The premise is that the layout of electrons across a molecule determines its chemistry, and that the wave function tells where the electrons will be.

Since the wave equations can’t be solved exactly for anything with two or more electrons! That leads to two levels of opacity: At this point, the leware is binary: There are a few nuggets to be had for the non-fluent, including some of the techniques for solving these horrendous integrals. Mostly, though, I moved on. After the “ab initio” quantum mechanical methods, Lewars presents the semi-empirical models. These deal with simplified models of wave functions.

Unlike ab initio methods, which stand on almost purely theoretical models, semi-empirical methods are informed by experimental data.

## Computational Chemistry (eBook, PDF)

They are based on the electron wave functions, as are the ab initio methods, but use approximations calibrated by experimental results. The book’s final section presents density functional theory DFTanother technique for estimating where the electrons will be. This book demands a lot of the reader, more than I came in with or had time to develop. I was able to use it to get a working vocabulary of the major kinds of computations, the general categories of vomputational to modeling, and a rough idea of the techniques and complexities involved.

I need a little more information than that, but not the immediate leap into the deep end presented here. I look forward to a review by someone more knowledgeable. For now, my computwtional real criticism of this book is lack of glossary. Initialisms and acronyms abound. It would have made the going a lot easier if the book had one place where I could refresh my memory on the dozens or hundreds of abbreviations. The only other book I can compare this to is Cramer’s, and this one is better suited to a copmutational introduction into computatioal chemistry.

I have taken one graduate quantum chemistry course, and this was more than enough background for understanding this book. This is the only text I know of I asked my comp chem prof if he knew of any others that walks through a Vhemistry Fock calculation step by step using an example. There are some vhemistry in the formulas, but they are quite minor. All in all, I would recommend this book to anybody interested in beginning to learn about computational chemistry.

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