A complete bench-top guide to basic and advanced techniques used to solve real world research problems

Thanks to the proliferation of inexpensive, easy-to-use computational chemistry programs, the average laboratory chemist now has access to powerful tools once reserved solely for highly trained specialists. Computational Chemistry was designed specifically to enable chemists to add computational chemistry techniques to their working arsenal.

This book supplies the expert advice and guidance needed to confidently choose and successfully apply the correct computational chemistry techniques to an array of real world scientific problems. Computational chemist David Young provides clear-cut descriptions and step-by-step instructions for solving technical problems. He explores basic techniques in the field with a focus on their relative strengths and limitations. In addition, Young treats a range of advanced techniques from an easy-to-understand, nonmathematical standpoint, including transition structures, reaction coordinates, reaction rates, convergence problems, QM/MM, solvation, nonlinear optical properties, relativistic effects, mesoscale methods, and more.

Computational Chemistry features:

• Prioritized lists of methods for attacking difficult computational chemistry problems
• Brief critical reviews of most commercially available software packages, assessing each for its overall effectiveness and practical utility
• A review of the material from the perspective of various chemical systems (such as organic molecules, inorganics, biomolecules, polymers, liquids, or solids)

Electrical Engineering The Story of Electrical and Magnetic Measurements From 500 BC to the 1940s Joseph F. Keithley, a modern pioneer of instrumentation, brings you a fascinating history of electrical measurement from the ancient Greeks to the inventors of the 20th century. Written in a direct and fluent style, the book illuminates the lives of the most significant inventors in the field, including Georg Simon Ohm, Andre Marie Ampere, and Jean Baptiste Fourier. Chapter by chapter, meet the inventors in their youth and discover the origins of their lifelong pursuits of electrical measurement. Not only will you find highlights of important technological contributions, you will also learn about the tribulations and excitement that accompanied the discoveries of these early masters. Included are nearly 100 rare photographs from museums around the world. The Story of Electrical and Magnetic Measurements is a "must read" for students and practitioners of physics, electrical engineering, and instrumentation and metrology who want to understand the history behind modern-day instruments.

A Volume in the Wiley-Interscience Series on Laboratory Automation.

The complete, step-by-step guide to using Visual Basic(r) in a laboratory setting Visual

Basic(r) is fast becoming the de facto laboratory programming language, yet existing books typically discuss applications that have nothing to do with science and engineering. This primer fills the gap in the field, showing professionals seeking to improve the productivity of their laboratories how to use Visual Basic(r) to automate laboratory processes.

Automating Science and Engineering Laboratories with Visual Basic(r) helps laboratory professionals decide when and if to use Visual Basic(r) and how to combine it with the many computing technologies used in modern laboratories such as RS-232 port communications, TCP/IP networking, and event-driven control, to name a few. With an emphasis on getting readers programming immediately, the book provides clear guidelines to the appropriate programming techniques as well as custom-developed software tools. Readers will learn how to build applications to control laboratory instruments, collect and process experimental data, create interactive graphical applications, and more.

Boasting many working examples with the complete source code and backward compatibility to previous versions of Visual Basic(r), Automating Science and Engineering Laboratories with Visual Basic(r) is an indispensable teaching tool for nonprogrammers and a useful reference for more experienced practitioners.

VOLUME 12: REVIEWS IN COMPUTATIONAL CHEMISTRY

Kenny B. Lipkowitz and Donald B. Boyd

HOW DOES ONE COMPUTE FREE ENERGY AND ENTROPY FROM MOLECULAR SIMULATIONS? WHAT HAPPENS WHEN SIMULATIONS ARE RUN WITH CONSTRAINTS? HOW SHOULD SIMULATIONS BE PERFORMED TO MODEL INTERFACIAL PHENOMENA? HOW IS DENSITY FUNCTIONAL THEORY USED TO SIMULATE MATERIALS? WHAT QUANTUM MECHANICAL METHODS SHOULD BE USED TO COMPUTE NONLINEAR OPTICAL PROPERTIES OF MATERIALS? WHICH PARAMETERS ARE MOST INFLUENTIAL IN A MOLECULAR SIMULATION? HOW CAN CRYSTAL STRUCTURES BE PREDICTED? TUTORIALS PROVIDING ANSWERS TO THESE QUESTIONS ARE THE FOCUS OF THIS BOOK.

FROM REVIEWS OF THE SERIES

"The series continues to be one of the most useful information sources."
--JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

This book presents the basic scientific computing methods for the solution of partial differential equations (PDEs) as they occur in engineering problems. Programming codes in Fortran and C are included for each problem. Opening with the definition of the programming environment for the solving of PDE systems, it then addresses in detail the programming of the model problem by the finite element method. Efficiency, compact storage pre-conditioning and mesh adaption are also presented. General elliptic problems and evolution problems are then dealt with. Finally, topics related to other numerical methods, algorithms for parallel computing and multi processor computers are detailed. An integrated software package which illustrates the featured programs of PDEs is available on the Internet via anonymous FTP. The methods presented have applications in numerous fields of engineering including shape optimisation, nuclear safety, heat transfer, acoustics, mechanics of fluids and elasticity, and are also relevant to other areas such as pollution, meteorology, biology, etc.

Modern Methods for Trace Element Determination C. Vandecasteele Department of Chemical Engineering, University of Leuven, Belgium C.B. Block Industriele Hogeschool Groep T, Leuven, Belgium Methods in trace element determination have undergone a renaissance over the past few years. This book brings the reader up to date in not only the theory of the methods, but also the apparatus and preparation of samples. Coupled techniques such as ICP-MS, HPLC-AAS and HPLC-ICP-MS, along with the more conventional methods of elemental analysis, are described with the aid of illustrations and realistic examples taken from the area of environmental and biological analysis, and from the field of analysis of high purity materials. Methods in Trace Element Determination is written for researchers and industrial analysts in chemistry, chemical engineering and environmental science. The book will also prove useful in other branches of science and technology where analytical chemistry is of interest. Reviews of cloth edition: 'I found this book informative and enjoyable to read. The work is very well written and the style is clear and concise throughout.' Christine Davidson-Journal of Analytical Atomic Spectrometry 'With the emphasis on the practical aspects of the methods, the authors have taken a refreshing approach to the subject.' Jeremy D. Glennon-Analytical Chimica Acta

Protein Methods by Daniel M. Bollag, Michael D. Rozycki, Stuart J. Edelstein

Reviews from the first edition
"...it is very well written...would certainly be of use to undergraduate and postgraduate students entering the complex world of protein preparation and to more experienced scientists entering this field for the first time." —Biotechnology and Applied Biochemistry

"The book presents these topics with loads of practical detail, so that the reader has little need to consult other reference sources to carry out the techniques described. All in all, a useful book..." —Theoretical & Applied Genetics

"...clearly written with protocols that are easy to follow and the text is well spread-out and easy to read...all methods are fully referenced...a useful book for beginners at a reasonable price." —FEBS Letters

This revised and expanded Second Edition of Protein Methods remains the first source for a complete summary of tested and proven protein techniques. Now divided into two parts, the book begins with the essential chapters from the first edition, updated to reflect important changes in methodology. The chapter on protein isolation includes a new section focusing on the isolation of proteins from inclusion bodies. In the second section, four new chapters are devoted to protein purification and crystallization.

Chapters include

• Preparation for Protein Isolation
• Protein Extraction and Solubilization
• Protein Concentration Determination
• Concentrating Protein Solutions
• Gel Electrophoresis Under Denaturing Conditions
• Gel Electrophoresis Under

• reagent items and equipment required for each method
• chapter "view-at-a-glance" tabs
• illustrations for all gel applications and other methods
• complete supplier list
• appendices of basic chemical parameters and molecular data
• key references
• descriptive tables
• Safety notes.

This new edition of the critically acclaimed Handbook of Laboratory Health and Safety was designed to help safety officers, laboratory managers, principal investigators, and laboratory workers bring lab health and safety into the twenty-first century. It does this by presenting a timely, complete, and easy-to-implement approach to ensuring a workplace that is safe for its workers as well as the surrounding community. Further, the handbook lays out guidelines to help laboratories comply with the requirements set by OSHA, the EPA, FDA, DOT, DEA, and other relevant regulatory agencies.

While the overall philosophy that made the first edition so successful has remained the same, the book has been extensively revised and updated to reflect all new regulations and technical advances that have occurred in the field over the past five years. In addition, this Second Edition now features a multitude of sample forms, checklists, protocols, and other valuable documents that will become an indispensable part of any laboratory health and safety management program.

A valuable reference tool for those seeking detailed information and guidance on specific safety and health issues, Handbook of Laboratory Health and Safety, Second Edition is also much more. By providing a set of clear, easy-to-follow guidelines that serve as a rational framework for creating site-specific health and safety requirements, it, in effect, arms laboratory managers with a solid foundation upon which to build—or reengineer—a comprehensive program for identifying, managing, and controlling health and safety hazards in the laboratory. All of the authors' recommended guidelines are clearly presented in the section entitled "Suggested Laboratory Health and Safety Guidelines." Each chapter of the handbook refers to the relevant sections of the Suggested Guidelines, explains the basis for the recommendations, and provides guidance on how to comply. Offering a feasible, easily implemented approach to designing and maintaining a safe workplace, Handbook of Laboratory Health and Safety is an indispensable tool for all those responsible for safeguarding the health and safety of lab workers and the residents of the ambient community.

"R. Scott Stricoff...and Douglas B. Walters...have assembled information from a variety of sources that is not easily available elsewhere....This is a useful book." — Chemical & Engineering News

"...provides a useful contribution and will be a welcome addition to the laboratory safety adviser's library....the authors' breadth of knowledge and expertise gives a genuine sense of authority to the information given." — Chemistry and Industry

"...useful for laboratory managers and safety officers who are in charge of the safety of workplaces, but it is also useful for laboratory architects and designers, supervisors, and others in charge of planning safe laboratories. Employees will also find information on the handling of toxic samples and chemicals....Although the book follows American standards and regulations, its interest may be considered worldwide. The book is especially useful in practical safety work because it explains thoroughly how to build a safe and pleasant laboratory and how to maintain its safety." — Scandinavian Journal of Work Environment and Health

Most biologists use nonlinear regression more than any other statistical technique, but there are very few places to learn about curve-fitting. This book, by the author of the very successful Intuitive Biostatistics, addresses this relatively focused need of an extraordinarily broad range of scientists.

Provides a large selection of classical physics laboratory experiments whose subject matter coincides with most first-year college physics texts. All experiments can be performed with a wide variety of appartus and multiple procedures are given to accommodate several popular approaches. A number of experiments contain special error analysis procedures. Questions are designed to aid students in making more careful observations and to train them to analyze these observations as well as interpret their results. Forms to record the data and results are also included.

This book provides a comprehensive treatment of the design of blocked and split-plot experiments, two types of experiments that are extremely popular in practice. The target audience includes applied statisticians and academics. The optimal design approach advocated in the book will help applied statisticians from industry, medicine, agriculture, chemistry and many other fields of study in setting up tailor-made experiments. This is illustrated by a number of examples. The book also contains a theoretical background, a thorough review of the recent work in the area of blocked and split-plot experiments, and a number of interesting theoretical results.

What can you learn about your world in just a moment? Have you ever wondered why the sky is blue? Or whether dogs can read our facial expressions? Don Glass and experts in their fields answer these questions and many more. Written for readers of all ages with no background in science required, How the World Looks to a Bee is the perfect armchair companion for curious people who want to know more about the science of everyday life but have only a moment to spare. With intriguing everyday phenomena as a starting point, this entertaining collection uses short tutorials and quick and simple experiments to invite readers to test the science for themselves. These fascinating and topical science stories are sure to delight the curious child in all of us.

Chemical and biochemical Laboratories are full of potentially dangerous chemicals and equipment. 'Safety in the Chemistry and Biochemistry Laboratory' provides the necessary information needed for working with these chemicals and apparatus to avoid: fires, explosions, toxic fumes, skin burns, poisoning and other hazards. Both authors, Andr? Picot and Philippe Grenouillet, are recognized authorities in the field of lab safety, and their book arrange the information not available in similar publications. It is addressed to members of Chemical Health& Safety as well as working chemists in labs everywhere. Also Lab managers will find the book a useful addition to their bookshelf.

Drawing on the highly successful first edition, this newly-revised second edition covers the many advances made in PCR technology since the first book, which has been used in more than 10,000 laboratories worldwide. As PCR technology has advanced significantly since the first edition, and has expanded its use in the clinical laboratory of physician/researchers, the scope of this book is greatly expanded to enable researchers at all levels to easily reproduce and adapt PCR experiments to their own specific requirements. The meethods selected represent worked examples from many fields that can be reproduced and adapted for use within the reader's laboratory. The authors have provided both a primer to allow the reader to gain basic experience of different PCR techniques, as well as in-depth insight into a variety of the more complex applications of PCR. This book will be essential for the labs of all biochemists, molecular biologists, geneticists and researchers utilizing the PCR techinque in their work.

The book is a collection of peer-reviewed articles on dynamics, control and simulation of chemical processes. It covers a variety of different methods for approaching process dynamics and control, including bifurcation analysis, computational fluid dynamics, neural network applications, numerical simulations of partial differential equations, process identification and control, Lagrangian analysis of mixing. The book is intended both for scientists and engineering involved in process analysis and control and for researchers (system engineering, mathematicians and physicists) interested in nonlinear sciences. It provides an overview of the typical problems of chemical and process engineering, in which dynamical system theory finds a significant and fertile field of applications.

Particle characterization is an important component in product research and development, manufacture, and quality control of particulate materials and an important tool in the frontier of sciences, such as in biotechnology and nanotechnology. This book systematically describes one major branch of modern particle characterization technology - the light scattering methods. This is the first monograph in particle science and technology covering the principles, instrumentation, data interpretation, applications, and latest experimental development in laser diffraction, optical particle counting, photon correlation spectroscopy, and electrophoretic light scattering. In addition, a summary of all major particle sizing and other characterization methods, basic statistics and sample preparation techniques used in particle characterization, as well as almost 500 latest references are provided. The book is a must for industrial users of light scattering techniques characterizing a variety of particulate systems and for undergraduate or graduate students who want to learn how to use light scattering to study particular materials, in chemical engineering, material sciences, physical chemistry and other related fields.

Ecological Methods by the late T.R. E. Southwood and revised over the years by P. A. Henderson has developed into a classic reference work for the field biologist. It provides a handbook of ecological methods and analytical techniques pertinent to the study of animals, with an emphasis on non-microscopic animals in both terrestrial and aquatic environments. It remains unique in the breadth of the methods presented and in the depth of the literature cited, stretching right back to the earliest days of ecological research. The universal availability of R as an open source package has radically changed the way ecologists analyse their data. In response, Southwood's classic text has been thoroughly revised to be more relevant and useful to a new generation of ecologists, making the vast resource of R packages more readily available to the wider ecological community. By focusing on the use of R for data analysis, supported by worked examples, the book is now more accessible than previous editions to students requiring support and ideas for their projects. Southwood's Ecological Methods provides a crucial resource for both graduate students and research scientists in applied ecology, wildlife ecology, fisheries, agriculture, conservation biology, and habitat ecology. It will also be useful to the many professional ecologists, wildlife biologists, conservation biologists and practitioners requiring an authoritative overview of ecological methodology.

Offers a comprehensive nonmathematical treatment regarding the design and analysis of experiments, focusing on basic concepts rather than calculation of technical details. Much of the discussion is in terms of examples drawn from numerous fields of applications. Subjects include the justification and practical difficulties of randomization, various factors occurring in factorial experiments, selecting the size of an experiments, different purposes for which observations may be made and much more.

Million-copy bestselling author of The Elements, Molecules, and Reactions Theodore Gray applies his trademark mix of engaging stories, real-time experiments, and stunning photography to the inner workings of machines, big and small, revealing the extraordinary science, beauty, and rich history of everyday things. Theodore Gray has become a household name among fans, both young and old, of popular science and mechanics. He's an incorrigible tinkerer with a constant curiosity for how things work. Gray's readers love how he always brings the perfect combination of know-how, humour and daring-do to every project or demonstration, be it scientific or mechanical. In How Things Work he explores the mechanical underpinnings of dozens of types of machines and mechanisms, from the cotton gin to the wristwatch to an industrial loom. Filled with stunning original photographs in Gray's inimitable style, How Things Work is a must-have exploration of stuff - large and small - for any builder, maker or lover of mechanical things.

Drawing on state-of-the-art cellular and molecular techniques as well as new and sophisticated imaging and information technologies, this comprehensive, three-volume collection of cutting-edge protocols provides readily reproducible methods for studying and analyzing the events of embryonic development. volume 1 (ISBN: 089603-574-3) contains techniques for establishing and characterizing several widely used experimental model systems, for the study of developmental patterns and morphogenesis, and for the examination of embryo structure and function. There are also step-by-step methods for the analaysis of cell lineage, the production and use of chimeras, and the experimental and molecular manipulation of embryos, including the application of viral vectors. volume 2 (ISBN: 0-89603-575-1) describes state-of-the-art methods for the study of organogenesis, the analysis of abnormal development and teratology, the screening and mapping of novel genes and mutations, and the application of transgenesis, including the production of transgenic animals and gene knockouts. No less innovative, volume 3 (ISBN: 0-89603-576-X) introduces powerful techniques for the manipulation of developmental gene expression and function, the analysis of gene expression, the characterization of tissue morphogenesis and development, the in vitro study of differentiation and development, and the genetic analysis of developmental models of diseases. Highly practical and richly annotated, the three volumes of Developmental Biology Protocols describe multiple experimental systems and details techniques adopted from the broadest array of biomedical disciplines.

This book is a very simple introduction for those who would like to learn about the particle accelerators or 'atom-smashers' used in hospitals, industry and large research institutes where physicists probe deep into the nature of matter itself. The reader with a basic knowledge of mathematics and physics will discover a wide spectrum of technologies.

Since antibodies tagged with markers have been developed, immunocytochemistry has become the method of choice for identifying tissue substances or for the localisation of nucleic acid in tissue by in situ hybridisation. Resin-embedded tissue is routinely used and new techniques are constantly introduced. Thus, the novice entering these fields has a breathtaking variety of methods open to him. This labmanual covers the embedding of tissue using epoxy resin methods to the more sensitive procedures employing the acrylics. The possibilities and results are discussed so that an understanding of the techniques can be acquired and appropriate choices made. The various resins available and all steps involved in tissue processing, beginning with fixation, as well as the great variety of labelling methods and markers that are commonly used for "on-section" cytochemistry and immunocytochemistry are described, including detailed protocols for the application.

Multivariate Calibration Harald Martens, Chemist, Norwegian Food Research Institute, Aas, Norway and Norwegian Computing Center, Oslo, Norway Tormod NA]s, Statistician, Norwegian Food Research Institute, Aas, Norway The aim of this inter-disciplinary book is to present an up-to-date view of multivariate calibration of analytical instruments, for use in research, development and routine laboratory and process operation. The book is intended to show practitioners in chemistry and technology how to extract the quantitative and understandable information embedded in non-selective, overwhelming and apparently useless measurements by multivariate data analysis. Multivariate calibration is the process of learning how to combine data from several channels, in order to overcome selectivity problems, gain new insight and allow automatic outlier detection. Multivariate calibration is the basis for the present success of high-speed Near-Infrared (NIR) diffuse spectroscopy of intact samples. But the technique is very general: it has shown similar advantages in, for instance, UV, Vis, and IR spectrophotometry, (transmittance, reflectance and fluorescence), for x-ray diffraction, NMR, MS, thermal analysis, chromatography (GC, HPLC) and for electrophoresis and image analysis (tomography, microscopy), as well as other techniques. The book is written at two levels: the main level is structured as a tutorial on the practical use of multivariate calibration techniques. It is intended for university courses and self-study for chemists and technologists, giving one complete and versatile approach, based mainly on data compression methodology in self-modelling PLS regression, with considerations ofexperimental design, data pre-processing and model validation. A second, more methodological, level is intended for statisticians and specialists in chemometrics. It compares several alternative calibration methods, validation approaches and ways to optimize the models. The book also outlines some cognitive changes needed in analytical chemistry, and suggests ways to overcome some communication problems between statistics and chemistry and technology.

Since the creation of the term "Scientific Computing" and of its German counterpart "Wissenschaftliches Rechnen" (whoever has to be blamed for that), scientists from outside the field have been confused about the some what strange distinction between scientific and non-scientific computations. And the insiders, i. e. those who are, at least, convinced of always comput ing in a very scientific way, are far from being happy with this summary of their daily work, even if further characterizations like "High Performance" or "Engineering" try to make things clearer - usually with very modest suc cess, however. Moreover, to increase the unfortunate confusion of terms, who knows the differences between "Computational Science and Engineering" , as indicated in the title of the series these proceedings were given the honour to be published in, and "Scientific and Engineering Computing", as chosen for the title of our book? Actually, though the protagonists of scientific com puting persist in its independence as a scientific discipline (and rightly so, of course), the ideas behind the term diverge wildly. Consequently, the variety of answers one can get to the question "What is scientific computing?" is really impressive and ranges from the (serious) "nothing else but numerical analysis" up to the more mocking "consuming as much CPU-time as possible on the most powerful number crunchers accessible" .