Book Description
The study of the electronic structure of materials is at a momentous stage, with the emergence of new computational methods and theoretical approaches. This volume provides an introduction to the field and describes its conceptual framework, the capabilities of present methods, limitations, and challenges for the future. Many properties of materials can now be determined directly from the fundamental equations of quantum mechanics, bringing new insights into critical problems in physics, chemistry, and materials science.
Customer Reviews:
A Gr8 Book on DFT Concepts.......2007-07-05
I like this book and would recommend it to any beginner into density functional theory. It explains all the modern electronic structure techniques in a rather simple language. Its much more easier and quicker than going into hundreds of papers and not knowing where to start.
The biggest issue with this book is a rather poor organisational structure to the book. That's why I've given it a 4/5 rating. There are some concepts that have been easily thrown in at the end, into the appendices.. and having to turn pages too frequently can be annoying.
But the good work has been done & I'd ask Mr Martin to re-organise the content.
This book has the potential to be a classic.
Excellent book.......2006-03-21
As a graduate student attempting to learn density functional theory and its use in computer programmes, I have found this book to be an excellent addition to my library. Well structured and written.
Not impressive.......2005-06-30
Although the topics the book embrasses are current and essential for practising chemists, physisists and materials scientists the pedagogic care with which it explains some of the topics is poor.
The author makes the assumption that the reader is familiarized with the heavy mathematical formalism and notation which is commonplace in specialized physics articles but fails to remember that graduate students that don't have a physics background, and come from other schools of thought such as chemistry, biochemistry or materials science, might be target readers.
For instance the book's introduction to Hartree-Fock theory must be the most complicated I've ever seen with constant recourse to Dirac's delta function (without even revealing its presence, stating simply that it should be there). The link between DFT and statistical thermodynamics although interesting is not essential for the heart of the discussion. Some classic program applications like Siesta are presented but you get the feeling that it's just for show off.
All in all if you're a physicist with some years of experience in the field of planewave computation you might find the book interesting.
Otherwise if you're a beginner like me forget it! The book by Efthimios Kaxiras (Atomic and Electronic Structure of Solids) is more revealing and pedagogic and supplies every detail in the mathematical formalism. Some physicists with a more chemical sensitivity such as Harrison, chemists such as Roald Hoffmann, Jeremy Burdett or Michael Springborg or materials scientists like Adrian Sutton or David Pettifor are better suited for the novice.
Outstanding.......2004-07-07
This book was recommended to me to help me in my research, and has turned out to be one of the best recommendations I have ever received. This is a great book; by far the best I have come across on the topic of computing the properties of condensed phase materials by quantum mechanical simulations. Here are the reasons why.
1. The chapters are well laid out and one chapter flows neatly to the next.
2. The math is kept to a minimum; the author makes a point of communicating important principles and ideas in concise sentences without resorting to derivations. This is ideal for engineers like me; who by training do not know that much math as compared to physicists who specialize in the solid state.
3. Important ideas are clarified up front. Many texts will lead the reader through long and windy paths of proofs and logic before arriving at the conclusion; thereby losing their reader in the process. Not here; important points are stated clearly at the beginning and at the end of each section.
4. Compare, contrast, and context. There are many ideas, models, approximations, and theorems that have been developed in the past century related to electronic structure. Many of these are closely related to each other in their inspiration, derivation, practice, and/or applications. This book makes the connections between the different concepts. For a non-expert reading through the electronic structure literature, terms like APW, OPW, PAW, LAPW, LMTO, etc... can be quite confusing if not placed within an overriding context. This book provides that context.
5. Good use of appendices. Electronic structure is a lot like politics; most practicioners in either field did not receive formal educations in the subject, but instead got into it under the apprenticeship of other people. This is reflected by a lot of literature by those who succeeded in the field; most of it good in showing of the authors' achievements, but generally useless in preparing the next generation of practicioners. For electronic structure, this is manifested by the many books that require prior knowledge of quantum, thermo, crystallography, mat sci, etc.. In effect, these books were written by experts to be read by other experts. Not this book. Basic ideas are kept in the text; and specific proofs and derivations are kept in the appendices. The result is a text that is much easier to read than most others.
6. The book is concept driven; not application driven. Most texts in materials simulations are actually a compilation of chapters written independently by multiple authors. Each chapter might be given a general title; but the text will be bias towards the research of its authors. For example, a chapter on surface calculations might focus entirely on adsorption, or relaxation/reconstruction, or optical properties; but surely not touching all these subjects. This book does not do this; each chapter is driven by basic concepts, and one concept leads to the next.
In all, this is a great textbook and a handy reference book. I highly recommend it.
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Practical Guide To Chemometrics, Second Edition
Manufacturer: CRC
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Applied Chemometrics for Scientists
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Chemometrics: Statistics and Computer Application in Analytical Chemistry
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Chemometrics: Data Analysis for the Laboratory and Chemical Plant
ASIN: 1574447831 |
Book Description
The limited coverage of data analysis and statistics offered in most undergraduate and graduate analytical chemistry courses is usually focused on practical aspects of univariate methods. Drawing in real-world examples, Practical Guide to Chemometrics, Second Edition offers an accessible introduction to application-oriented multivariate methods of data analysis and procedures that are highly beneficial to solving a variety of problems using analytical chemistry and statistics. Rather than overshadowing the concepts with theoretical background, this book uses application-oriented examples to illustrate how chemometrics techniques can be applied to complex scenarios with multiple and dynamic variables. The book presents a diverse selection of topics that include sampling, modeling, experimental design, calibration, pattern recognition, data analysis techniques, algorithms, and error. This second edition has been completely revised to feature new chapters on principal component analysis, self-modeling curve resolution, and multi-way analysis methods. It includes expanded material on normal distributions, sampling theory, signal processing, and digital filtering. Embracing the growing role of chemometrics in some of the latest research trends, such as quantitative biology, bioinformatics, and proteomics, this book also identifies several areas for future development and applications. Practical Guide to Chemometrics, Second Edition continues to offer a reliable source of useful information in a style that is accessible to all levels of students, professionals, and researchers involved in analyzing scientific data.
Customer Reviews:
The Best Book I've Ever Read.......2004-08-27
Like many people, I first came across this book on a nineteen day canoe camping trip. It belonged to my trip leader, who later gave it to my friend. Over the past three years we have read it all the time on trail and it has provided us with an amazing perspective on our lives and our relationships with others. There are many subtle messages and even more very obvious ones that many people still overlook in everyday life. Whenever you pick up this book, just flip to a random page and read the first thing you see; I can guarantee that you'll be inspired.
A very meaningful read!.......2000-11-04
Like many others, I first read this book on a kayaking trip on Lake Superior. We had a group of teenagers who were pretty typical. They had attitudes and some didn't get along. After our guide read some of his favorite passages and poems some were crying, and others found new levels respect for each other. I can't recomend this book enough. The words are inspiring and thought-provoking. Pick up a copy of this book, you won't regret it.
Worth more than gold........1999-08-19
I was first introduced to this book on a 45 day wilderness expedition. On our trip we had to give a reading every night or just when we found one, I found so many great readings from this book. Just amazing!
Every time I think of this book it makes me smile........1998-12-22
The first time that I was introduced to this book was on a camping trip. After reading and rereading this book I found that many of it's passages gave me a different way to view my life. I enjoyed this book very much and to this day I still consider it one of the most meaningful books I have ever read. If you are looking to touch someone with a story, poem or saying this is the book I would use.
This book has many quotes/stories that challenge thinking.......1998-10-30
Gold Nuggets is a book that shares stories and quotes. It includes famous names, and unknown names, but everything in this book makes one look at themselves with an introspective view. After reading this book, random quotes and stories will enter your mind, and you will want to share them with others. It has been the basis of many thoughts and ideas. If it is possible for a book to give ten stars, this one should.
Book Description
A practical, easily accessible guide for bench-top chemists, this book focuses on accurately applying computational chemistry techniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics in computational chemistry.
- Focuses on when and how to apply different computational techniques.
- Addresses computational chemistry connections to biochemical systems and polymers.
- Provides a prioritized list of methods for attacking difficult computational chemistry problems, and compares advantages and disadvantages of various approximation techniques.
- Describes how the choice of methods of software affects requirements for computer memory and processing time.
Download Description
A practical, easily accessible guide for bench-top chemists, this book focuses on accurately applying computational chemistry techniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics in computational chemistry.
- Focuses on when and how to apply different computational techniques.
- Addresses computational chemistry connections to biochemical systems and polymers.
- Provides a prioritized list of methods for attacking difficult computational chemistry problems, and compares advantages and disadvantages of various approximation techniques.
- Describes how the choice of methods of software affects requirements for computer memory and processing time.
Customer Reviews:
A nice practical guide for the non-specialist.......2005-10-12
This book is targeted at working chemists (not theorists) and engineers, who want to use computational chemistry to address real-world research problems. It does a good job of providing a general overview of a wide number of techniques with an emphasis on practical considerations, such as the appropriateness and accuracy of the various techniques for a given type of problem, and the potential pitfalls that must be avoided. It does a great job of explaining the jargon and technical nomenclature, which would otherwise stump new-comers to the field, including short descriptions of the various levels of theory (Semi-empirical Methods, HF, DFT Methods, Perturbation theory, CI, CC, etc...), Basis Sets (STO-3G, 6-31G, CBS, LANL2DZ, etc...), calculation types (geometry optimization, frequency calculations, population analysis), and so on. In addition it has a very useful appendix containing short reviews of about 30 different software packages used in the field.
While the book is a useful practical guide, the potential buyer should recognize that it is not intended to be a textbook on Quantum Chemistry. It provides a general overview of the various theories, indicating some of the major assumptions, but does not delve into any details of how the theories actually work or are implemented. It contains very little math and doesn't even attempt to explain how to solve the few equations it does have (the obvious assumption being that the computer will solve them). All of this is fine for the stated goal of the book, but the reader should realize that if he really wants to learn Quantum Chemistry, rather than just run a software program that uses it, he should at least find another book to read in conjunction with this one.
On the practical side, this book does a good job of pointing out the weaknesses and strengths of the many computational chemistry techniques. It also provides instructions for setting up calculations and, more importantly, recommendations for what to do when the calculations fail. On the downside, because the book covers such a wide range of topics and does not focus on a single software package or type of calculation, the advice or recommendations are sometimes too general to be of much use. Nevertheless, armed with this book, one of the many available computational chemistry software packages, and its corresponding user's manual any competent chemist or chemical engineer should quickly be able to start running useful calculations.
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Practical Sonochemistry: Uses and Applications of Ultrasound (Horwood Chemical Science)
Timothy J. Mason
Manufacturer: Horwood Publishing Limited
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ASIN: 1898563837 |
Book Description
Intended for use by advanced students and teachers in chemistry and chemical engineering, this laboratory guide details the growth in applications and equipment to power ultrasound. Provided are detailed descriptions of new ultrasonic equipment and its applications, as well as practical laboratory uses of ultrasound technology for industrial scale performance. Exercises to familiarize readers with up-to-date sonochemical operations are included.
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Practical Dispersion: A Guide to Understanding and Formulating Slurries
R. F. Conley
Manufacturer: Wiley-VCH
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ASIN: 0471186406 |
Book Description
Practical Dispersion A Guide to Understanding and Formulating Slurries Robert F. Conley This book is a practical guide to producing slurries more efficiently, intelligently, and economically. It provides hands-on knowledge of sufficient technical depth to allow those personnel involved in on-going dispersion practices to feel more proficient in making system modifications, as well as to meet the specific mechanical, chemical, environmental, and other requirements of their customers. To this end, a broad description of dispersants, their functions, and field applications has been provided. Dispersant activities are defined on the basis of solid and agent structures and affinities. This book is intended for technical personnel in the many industries involved with slurry processing either in materials production or application, and whose day-to-day activities lie in manufacturing such dispersed products as paints; pigment premixes; treated metallic, inorganic, and organic powders; food products; cosmetics; pharmaceuticals; and dyes and inks.
Book Description
This book provides a comprehensive description of 1) products that are made from or that contain nitrogen, 2) the processes that produce these products and 3) the markets that consume these products. The goal has been to present an abundance of information in one book so that the reader will find the maximum amount of useful information in one place.
The first four chapters provide basic information about nitrogen and nitrogen products and processes. Chapters 5 through 20 provide detailed descriptions of various nitrogen or nitrogen-containing products. The material is presented in a standardized format that should make this book easy to use and helpful to all readers. A wide variety of readers in countries around the world should find the book useful - from students to professors, to technical professionals to business marketing personnel.
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A Handbook of Computational Chemistry: A Practical Guide to Chemical Structure and Energy Calculations
Tim Clark
Manufacturer: Wiley-Interscience
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ASIN: 0471882119 |
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A Practical Guide to Understanding the NMR of Polymers
Peter A. Mirau
Manufacturer: Wiley-Interscience
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ASIN: 0471371238 |
Book Description
A Practical Guide to Understanding the NMR of Polymers presents an introduction to the theory and practice of NMR, and includes sections on the fundamental principles of NMR and the applications to polymers. This book will help readers understand how these methods can be used to determine the chemical structure of polymers that influences the macroscopic properties. Solid state NMR methods are introduced to enable the readers to measure the structure of polymers on longer length scales. It is also shown how NMR is used to measure the molecular dynamics that can be related to the mechanical properties of polymers.
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A Practical Guide to Supramolecular Chemistry
Peter Cragg
Manufacturer: Wiley
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Binding: Hardcover
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ASIN: 0470866535 |
Book Description
A Practical Guide to Supramolecular Chemistry is an introductory manual of practical experiments for chemists with little or no prior experience of supramolecular chemistry. Syntheses are clearly presented to facilitate the preparation of acyclic and macrocyclic compounds frequently encountered in supramolecular chemistry using straightforward experimental procedures.
Many of the compounds can be used to illustrate classic supramolecular phenomena, for which clear directions are given, or may be developed further as part of the reader's own research. The book also describes techniques commonly used in the analysis of supramolecular behaviour, including computational methods, with many detailed examples.
An invaluable reference for students and researchers in the field embarking on supramolecular chemistry projects and looking for a 'tried and tested' route into the chemistry of key compounds.
An introductory guide to practical syntheses focusing on supramolecular chemistry.
Fully referenced introductions explain the historical and contemporary importance of each compound
Supplementary website including 3D molecular structures, FAQ's about syntheses and suggestions for further experiments
Books:
- Electronic Structure: Basic Theory and Practical Methods
- Empirical Model-Building and Response Surfaces (Wiley Series in Probability and Statistics)
- Essentials of Computational Chemistry: Theories and Models
- Essentials of Computational Chemistry: Theories and Models
- Experiments in Physical Chemistry
- Fischer-Tropsch Technology (Studies in Surface Science and Catalysis)
- Fundamentals of Engineering Thermodynamics
- General Chemistry: Principles and Modern Applications (9th Edition)
- Handbook of Prompt Gamma Activation Analysis: with Neutron Beams
- Hansen Solubility Parameters
Books Index
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Understanding Molecular Simulation (Computational Science Series, Vol 1)
A Primer in Density Functional Theory (Lecture Notes in Physics)
