Product Description
The book first introduces the reader to the fundamentals of experimental design. Systems theory, response surface concepts, and basic statistics serve as a basis for the further development of matrix least squares and hypothesis testing. The effects of different experimental designs and different models on the variance-covariance matrix and on the analysis of variance (ANOVA) are extensively discussed. Applications and advanced topics (such as confidence bands, rotatability, and confounding) complete the text. Numerous worked examples are presented. The clear and practical approach adopted by the authors makes the book applicable to a wide audience. It will appeal particularly to those with a practical need (scientists, engineers, managers, research workers) who have completed their formal education but who still need to know efficient ways of carrying out experiments. It will also be an ideal text for advanced undergraduate and graduate students following courses in chemometrics, data acquisition and treatment, and design of experiments. ... Read more

Product Description
Presents the many facts of the Basic programming language in the context of a college-based course on computer programming. Describes the fundamentals of computers and the basic facts of Basic language, enabling students to develop and write simple programs. ... Read more

Product Description

The TACC conference deals with the theoretical methods and application of computational chemistry. The theoretical aspects include development of computational and statistical techniques, quantum and statistical mechanical methods that could be used to solve complicated scientific problems, which will be applied to various fields of chemistry, physics and biology. Since the first applications of computer in chemistry in the early 1960s, “computational chemistry” has evolved today to be at the vanguard of most advances in chemistry, material science, physics, geology, biology and medicine. Its impact on chemistry can be noted from the fact that within four decades of its existence, five of the top ten most highly cited publications in 125 years of JACS are related to computational chemistry. Apart from technical advances in computers and algorithms, the phenomenal impact of computational chemistry is also due to the dedicated and sustained efforts of a large number of individuals who participated in this most important conference in this field.

Product Description
Computational Chemistry Using the PC, Third Edition takes the reader from a basic mathematical foundation to beginning research-level calculations, avoiding expensive or elaborate software in favor of PC applications. Geared towards an advanced undergraduate or introductory graduate course, this Third Edition has revised and expanded coverage of molecular mechanics, molecular orbital theory, molecular quantum chemistry, and semi-empirical and ab initio molecular orbital approaches.
With significant changes made to adjust for improved technology and increased computer literacy, Computational Chemistry Using the PC, Third Edition gives its readers the tools they need to translate theoretical principles into real computational problems, then proceed to a computed solution. Students of computational chemistry, as well as professionals interested in updating their skills in this fast-moving field, will find this book to be an invaluable resource. ... Read more

Customer Reviews (1)

I am very afraid
In 1990 VCH Publishers, New York, etc. had published a book which
is apparently the same, as this book: R.D. Rogers, "Computational
Chemistry Using the P.C.", although now there is the name of
another publisher. Some two years later I was asked by one of the
scientific journals in the field to write a review about it.
However, from not very clear reasons (or too clear ones: the
publisher of the book and of the journal were the same) it was
not printed there. Finally, my book review appeared in a special
issue devoted to mathematical and computational chemistry of the
journal Croatica Chemica Acta (vol. 66, issue 1, pp A1-A2).
I wish not repeat all my criticism expressed there - there were
serious problems with the basic notions of quantum mechanics and
even freshman's math - only quote my conclusion:

"Keep it out of reach of the students". ... Read more

Product Description

This book is about the development of knowledge-based, and related, expert systems in chemistry and toxicology. It shows how computers can work with qualitative information where precise numerical methods are not satisfactory. As well as explaining to a reader with a knowledge of chemistry how the computer programs work, the book provides insights into how personal and political factors influence scientific progress. It provides an understanding of how predictions and judgments are being made without depending on numerical methods. It provides an excellent introduction to an exciting area of computing in chemistry which is rapidly gaining importance.

Product Description

This book is an essential reference guide to spectroscopic, physical and biological activity data of over 3500 steroid glycosides, offering the structures and the data of the naturally occurring glycosides of steroids. All compounds are arranged according to the structure of the aglycone, and, in its own class, by the increasing molecular weight, making Spectroscopic Data of Steroid Glycosides extremely useful for the structure elucidation of new natural products, particularly glycosides.

Product Description
This text is primarily intended for readers who have some background in chemistry and who wish to find out more about the ways in which computers and electronics are influencing the techniques of observing chemical systems, the acquisition of data, its storage, and its transmission from one location to another. Many important concepts - such as interfacing, data collection, data bases, information services and computer networks - are covered in an easily assimilated and comprehensive way. ... Read more

Product Description
Over the past several decades there have been major advances in our ability to computationally evaluate the electronic structure of inorganic molecules, particularly transition metal systems. This advancement is due to the Moore’s Law increase in computing power as well as the impact of density functional theory (DFT) and its implementation in commercial and freeware programs for quantum chemical calculations. Improved pure and hybrid density functionals are allowing DFT calculations with accuracy comparable to high-level Hartree-Fock treatments, and the results of these calculations can now be evaluated by experiment.

When calculations are correlated to, and supported by, experimental data they can provide fundamental insight into electronic structure and its contributions to physical properties and chemical reactivity. This interplay continues to expand and contributes to both improved value of experimental results and improved accuracy of computational predictions.

The purpose of this EIC Book is to provide state-of-the-art presentations of quantum mechanical and related methods and their applications, written by many of the leaders in the field. Part 1 of this volume focuses on methods, their background and implementation, and their use in describing bonding properties, energies, transition states and spectroscopic features. Part 2 focuses on applications in bioinorganic chemistry and Part 3 discusses inorganic chemistry, where electronic structure calculations have already had a major impact. This addition to the EIC Book series is of significant value to both experimentalists and theoreticians, and we anticipate that it will stimulate both further development of the methodology and its applications in the many interdisciplinary fields that comprise modern inorganic and bioinorganic chemistry. ... Read more

Product Description
This text is designed to introduce laboratory supervisors and managers, who have only a limited knowledge of computer programming, to the use of a relational database for the management of laboratory data. No previous knowledge of a programming language is assumed, as the detailed step-by-step instruction in the text leads the reader through the process of designing the structure of a simple functional Laboratory Information Management System (LIMS). The pragmatic tutorial approach adopted in the text leads to an intuitive understanding of the nature of relational databases, and that of Borland's Paradox relational database in particular. The full range of advanced features in Paradox are covered in the text, and each is used in at least one module of the application. The text goes beyond the interactive use of the menu-driven Paradox database, which is covered in many texts on the use of programming languages, and makes extensive use of the Paradox Application Language, PAL, to prepare code for the modules in the Laboratory Information Management System. ... Read more

Product Description
Presents semi-empirical, hybrid, and quantum chemical methods and explores reactivity, molecular, and quantum-chemical descriptors in QSAR. Views pharmacophore discovery and the use of 3D pharmacophore models in 3D database searching. Studies vibrational circular dichroism spectroscopy for the sterochemical characterization of chiral molecules. ... Read more

Product Description
An In-Depth View of Hardware Issues, Programming Practices, and Implementation of Key Methods

Exploring the challenges of parallel programming from the perspective of quantum chemists, Parallel Computing in Quantum Chemistry thoroughly covers topics relevant to designing and implementing parallel quantum chemistry programs.

Focusing on good parallel program design and performance analysis, the first part of the book deals with parallel computer architectures and parallel computing concepts and terminology. The authors discuss trends in hardware, methods, and algorithms; parallel computer architectures and the overall system view of a parallel computer; message-passing; parallelization via multi-threading; measures for predicting and assessing the performance of parallel algorithms; and fundamental issues of designing and implementing parallel programs.

The second part contains detailed discussions and performance analyses of parallel algorithms for a number of important and widely used quantum chemistry procedures and methods. The book presents schemes for the parallel computation of two-electron integrals, details the Hartree–Fock procedure, considers the parallel computation of second-order Møller–Plesset energies, and examines the difficulties of parallelizing local correlation methods.

Through a solid assessment of parallel computing hardware issues, parallel programming practices, and implementation of key methods, this invaluable book enables readers to develop efficient quantum chemistry software capable of utilizing large-scale parallel computers. ... Read more

Customer Reviews (2)

Awfully thin
First let me say I'll agree with crawdad's statement "it stops too soon", but we differ on how. The book takes a far too cursory description of the parallelizing quantum chemistry codes.

The first 2/3rds of the book are pretty basic parallel computing calculations. The authors tie it to some examples. But there seems to be a disconnect from the topic at the front of the chapter and the examples at the end. The chapter on computer/network architectures is a good example; after referring to seven different network topologies in abstract terms, only two real world examples are given, and that 10 pages later.

In Chapter 5 the authors spend a lot of time working through Amdal's & Gustafson's laws which provide basic models of computation time, but then they go unused for a more precise big O() notation. And Amdal & Gustafson are never heard from again.

One quirk of the way the formulas are written needs to be corrected too. Many of the communications formulas scale logarithmically by processor counts, but the formulas are not formatted to distinguish this. For example, log2pa is actually (log2(p))*a. It reads as though the a (latency) is a part of the log, but it is not.

When we get around the second section, I have a real hard time following. Realize that I come from a Computer Science background not from Chemistry/Physics and simultaneously was working through Lowe's Quantum Chemistry. So maybe it would make sense to a more seasoned chemist. But I have a hard time figuring out precisely what the author is talking about. The code samples are not all that much help. They are in a very high-level pseudo code. So figuring out which element is which and what data is needed where through code inspection is not an option.

I don't want to be entirely critical here. It is very readable despite the problems noted above. There is a lot of good information in the book, but it needs to be much more in depth.

A timely and much-needed book
This is a well-written book aimed at researchers in the field of quantum chemistry -- from graduate students to long-standing experts -- who require a concise and clear description of the most important problems facing efforts to parallelize ab initio quantum chemical programs.Given the rapid emergence of new petascale computer systems containing thousands to even millions of computing cores, the timing of this book is fitting.

Full disclosure: I know the authors of this book well.I have published two peer-reviewed journal articles with Dr. Janssen and one with Dr. Nielsen, and I received lab-directed research and development funding from Sandia National Labs through a Department of Energy project of Dr. Janssen's in 2001-2004.In addition, I reviewed the proposal for the book for Taylor and Francis publishers.However, I was not involved in the writing of the book at all.I purchased it of my own accord, and I am writing this review only because I am very impressed with the finished product.

I found the book to be tremendously enlightening.In the first half, the authors provide an overview of essential aspects and tools of parallel computing: hardware, network topology, message-passing software and methods, threading, load-balancing, etc.In addition, they give a fairly detailed explanation of methods for modeling the parallel performance (speedup and efficiency) of algorithms, as well as aspects of parallel program design. One of the strengths of the book is the way the authors make their points clearer by constantly returning to a few specific examples, including matrix-vector multiplication and the second-order Moller-Plesset perturbation theory (MP2) algorithm.

They then make use of the fundamentals developed in the first half of the book to address several key problems in quantum chemical programs: two-electron repulsion integral evaluation, the integral-direct Hartree-Fock method, as well as canonical and local MP2 energy calculations.These provide fertile soil for discussions of load balancing, collective versus one-sided communication, and hybrid (simultaneous shared- and distributed-memory) parallel methods.Each example is well-supported by performance models that provide a clear analysis of the scalability of each algorithm.

My only criticism of the book is that it stops too soon.The numerous problems associated with parallel implementation of more advanced and complicated methods, especially coupled cluster theory, are not discussed, and I would have enjoyed reading the authors' take on this area of on-going research.

Nevertheless, I believe this book will prove to be extremely valuable to those developing quantum chemical program for emerging massively parallel supercomputers.The authors' perspective on the parallelism problem is state-of-the-art, and our field would be wise to listen carefully to what they have to say. ... Read more

Product Description
Possessing great potential power for gathering and managing data in chemistry, biology, and other sciences, Artificial Intelligence (AI) methods are prompting increased exploration into the most effective areas for implementation. A comprehensive resource documenting the current state-of-the-science and future directions of the field is required to furnish the working experimental scientist and newcomer alike with the background necessary to utilize these methods.
In response to the growing interest in the potential scientific applications of AI, Using Artificial Intelligence in Chemistry and Biology explains in a lucid, straightforward manner how these methods are used by scientists and what can be accomplished with them. Designed for those with no prior knowledge of AI, computer science, or programming, this book efficiently and quickly takes you to the point at which meaningful scientific applications can be investigated. The approach throughout is practical and direct, employing figures and illustrations to add clarity and humor to the topics at hand.
Unique in scope, addressing the needs of scientists across a range of disciplines, this book provides both a broad overview and a detailed introduction to each of the techniques discussed. Chapters include an introduction to artificial intelligence, artificial neural networks, self-organizing maps, growing cell structures, evolutionary algorithms, cellular automata, expert systems, fuzzy logic, learning classifier systems, and evolvable developmental systems. The book also comes with a CD containing a complete version of the EJS software with which most of the calculations were accomplished.
Encouraging a broader application of AI methods, this seminal work gives software designers a clearer picture of how scientists use AI and how to address those needs, and provides chemists, biologists, physicists, and others with the tools to increase the speed and efficiency of their work. ... Read more