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The first book to comprehensively review the rapidly growing field of receptor modeling. It systematically presents the analytical and mathematical methods that have been developed and used to characterize airborne particulate matter, and to identify its sources. The techniques described can be applied to a variety of problems since the measured properties in a particular system can be related to the sum of independently contributing causal factors. The book features an introduction to matrix algebra and several important concepts in numerical analysis, including the singular value decompositions. ... Read more

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This self-contained book offers a new and direct approach to the theories of special functions with emphasis on spherical symmetry in Euclidean spaces of arbitrary dimensions. Written after many years of lecturing to mathematicians, physicists and engineers in scientific research institutions in Europe and the USA, it uses elementary concepts to present the spherical harmonics in a theory of invariants of the orthogonal group. One of the highlights of this book is the extension of the classical results of the spherical harmonics into the complex. This is particularly important for the complexification of the Funk-Hecke formula which successfully leads to new integrals for Bessel- and Hankel functions with many applications of Fourier integrals and Radon transforms. Exercises have been included to stimulate mathematical ingenuity and to bridge the gap between well known elementary results and their appearance in the new formations. ... Read more

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All papers have been peer-reviewed. The main goal of this series of conferences is to bring together experts and young talented scientists from Bulgaria and abroad to discuss modern trends and to ensure exchange of views in various applications of mathematics in engineering, physics, economics, biology, etc. Keeping the main topics of the previous AMEE conferences as well as the big success of AMEE'07, this year’s 34th issue was again subject to the motto "Nonlinear phenomena - mathematical theory and environmental reality." The organizing Committee encouraged the participation of senior and postgraduate students and organized a separate youth session. The invited speakers organized two special sessions. Within the 34th Conference AMEE’08 a "Round Table - Presentations and Discussion - on Mathematics Education in Bachelor Degree Programs and in Master Degree Programs," Conference Tutorial "Introduction to Software Agents and Their Applications," and Workshop on Grid and Scientific Engineering Application (GRID&SEA) took place. The publishing, promotion and distribution the proceedings among the mathematical and related societies taking an interest in its topics is an integral part of the Conference.

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A summary of the most important results in the existence and stability of periodic solutions for ordinary differential equations achieved in the twentieth century, along with relevant applications. It differs from standard classical texts on non-linear oscillations in that it also contains linear theory; theorems are proved with mathematical rigor; and, besides the classical applications such as Van der Pol's, Linard's and Duffing's equations, most applications come from biomathematics.
For graduate and Ph.D students in mathematics, physics, engineering, and biology, and as a standard reference for use by researchers in the field of dynamical systems and their applications. ... Read more

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There is a gap between the mathematics taught to engineering students and the mathematics that engineers use in practice. The mathematics presented to undergraduates is often already in modelled form, there is always enough data, the solution is known, there is a preferred technique, and the students are expected to work by themselves. In practice the engineer will work on an ill-formulated problem and be expected to produce the model, will never have enough data, will never be perfectly sure if the solution is correct, and will be part of a team. Written by internationally renowned engineering scientists and researchers, this volume in the NATO Special Programme on Advanced Educational Technology addresses this gap by discussing the design of modelling courses. Fluid flow and heat transfer serve as examples. ... Read more

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This book describes computational methods used in quantumdynamics with emphasis on small quantum systems.
Computational physics is a fundamental physical discipline at theforefront of physical research. Thus it is an indisputable fact thatcomputational physics form part of the essential landscape of physicalscience and education. In the present state of scientific knowledgethe importance of quantum dynamics is commonplace. Computationalquantum dynamics involves the use of computer calculations andsimulations to solve quantum physical problems.
Following a brief introduction to quantum dynamics the book revisitsapproximation techniques based on perturbational theory andvariationalmethods. This discussion includes Hartree-Fock and densityfunctional theory and quantum Monte Carlo methods. The next chapterpresents the concepts of finite differences. Central in this chapteris the discretization in time and space. Later chapters concentrate ondiscrete variable techniques based on orthogonal polynomials, finiteelement and B-splinemethods for both time-independent andtime-dependent problems and the combination of different computationaltechniques. The final chapter contains a list of useful sources forcomputational software and program codes.
This book is primarily aimed at advanced students and graduates andresearchers in theoretical and computational physics or chemistry andbridges the gap between quantum textbooks and computational research.Although not essential, the reader should have a basic background inquantum physics and some knowledge of numerical analysis would behelpful in reading this book. ... Read more

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"[This book] collects together, largely for the first time, a series of chapters dedicated to all the ways in which molecular modeling/computational chemistry can impact organic chemistry."
-Christopher J. Cramer, author of Essentials ofComputational Chemistry: Theories and Models

Computational Organic Chemistry provides a practical overview of the ways in which computational modeling methods and applications can be used in organic chemistry to predict the structure and reactivity of organic molecules. After a concise survey of computational methods, the book presents in-depth case studies that show how various computational methods have provided critical insight into the nature of organic mechanisms. With a focus on methodologies, this unique resource:
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Discusses simple molecular properties, pericyclic reactions, carbenes and radicals, anion chemistry, solvent effects, and more
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Features sidebars that offer a personal look at some of the leading practitioners in the field
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Conveys the strengths and limitations of each method, so that readers develop a feel for the correct "tool" to use in the context of a specific problem
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Further informs readers with a supporting Web site that provides links to materials cited and features a blog that discusses and provides links to new relevant articles at www.trinity.edu/sbachrac/coc/

This is a great reference for practicing physical organic and computational chemists, as well as a thought-provoking textbook for graduate-level courses in computational chemistry and organic chemistry. ... Read more

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This new edition of a successful, bestselling book continues to provide you with practical information on the use of statistical methods for solving real-world problems in complex industrial environments. Complete with examples from the chemical and pharmaceutical laboratory and manufacturing areas, this thoroughly updated book clearly demonstrates how to obtain reliable results by choosing the most appropriate experimental design and data evaluation methods.
Unlike other books on the subject, Statistical Methods in Analytical Chemistry, Second Edition presents and solves problems in the context of a comprehensive decision-making process under GMP rules: Would you recommend the destruction of a $100,000 batch of product if one of four repeat determinations barely fails the specification limit? How would you prevent this from happening in the first place? Are you sure the calculator you are using is telling the truth? To help you control these situations, the new edition:
* Covers univariate, bivariate, and multivariate data
* Features case studies from the pharmaceutical and chemical industries demonstrating typical problems analysts encounter and the techniques used to solve them
* Offers information on ancillary techniques, including a short introduction to optimization, exploratory data analysis, smoothing and computer simulation, and recapitulation of error propagation
* Boasts numerous Excel files and compiled Visual Basic programs-no statistical table lookups required!
* Uses Monte Carlo simulation to illustrate the variability inherent in statistically indistinguishable data sets
Statistical Methods in Analytical Chemistry, Second Edition is an excellent, one-of-a-kind resource for laboratory scientists and engineers and project managers who need to assess data reliability; QC staff, regulators, and customers who want to frame realistic requirements and specifications; as well as educators looking for real-life experiments and advanced students in chemistry and pharmaceutical science.
From the reviews of Statistical Methods in Analytical Chemistry, First Edition:
"This book is extremely valuable. The authors supply many very useful programs along with their source code. Thus, the user can check the authenticity of the result and gain a greater understanding of the algorithm from the code. It should be on the bookshelf of every analytical chemist."-Applied Spectroscopy
"The authors have compiled an interesting collection of data to illustrate the application of statistical methods . . . including calibrating, setting detection limits, analyzing ANOVA data, analyzing stability data, and determining the influence of error propagation."-Clinical Chemistry
"The examples are taken from a chemical/pharmaceutical environment, but serve as convenient vehicles for the discussion of when to use which test, and how to make sense out of the results. While practical use of statistics is the major concern, it is put into perspective, and the reader is urged to use plausibility checks."-Journal of Chemical Education
"The discussion of univariate statistical tests is one of the more thorough I have seen in this type of book . . . The treatment of linear regression is also thorough, and a complete set of equations for uncertainty in the results is presented . . . The bibliography is extensive and will serve as a valuable resource for those seeking more information on virtually any topic covered in the book."-Journal of American Chemical Society
"This book treats the application of statistics to analytical chemistry in a very practical manner. [It] integrates PC computing power, testing programs, and analytical know-how in the context of good manufacturing practice/good laboratory practice (GMP/GLP) . . .The book is of value in many fields of analytical chemistry and should be available in all relevant libraries."-Chemometrics and Intelligent Laboratory Systems ... Read more

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Optimization in Computational Chemistry and MolecularBiology: Local and Global Approaches covers recentdevelopments in optimization techniques for addressing severalcomputational chemistry and biology problems. A tantalizing problemthat cuts across the fields of computational chemistry, biology,medicine, engineering and applied mathematics is how proteins fold.Global and local optimization provide a systematic framework ofconformational searches for the prediction of three-dimensionalprotein structures that represent the global minimum free energy, aswell as low-energy biomolecular conformations. Each contribution in the book is essentially expository in nature, butof scholarly treatment. The topics covered include advances in localand global optimization approaches for molecular dynamics andmodeling, distance geometry, protein folding, molecular structurerefinement, protein and drug design, and molecular and peptidedocking. Audience: The book is addressed not only to researchers inmathematical programming, but to all scientists in various disciplineswho use optimization methods in solving problems in computationalchemistry and biology. ... Read more

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This is the first book to provide comprehensive treatment of the use of the symmetric group in quantum chemical structures of atoms, molecules, and solids. It begins with the conventional Slater determinant approach and proceeds to the basics of the symmetric group and the construction of spin eigenfunctions. The heart of the book is in the chapter dealing with spin-free quantum chemistry showing the great interpretation value of this method. The last three chapters include the unitary group approach, the symmetric group approach, and the spin-coupled valence bond method. An extensive bibliography concludes the book. ... Read more

Customer Reviews (1)

Only for the mathematically minded theoreticians
Although it probably provides an excellent theoretical preparation, the average quantum chemists with only simple HF and CI knowledge will find it very difficult to digest, as it is not easy to see the relevance betweenthe theory outlinedand actual application in the molecualr orbitaltheory.

It would have helped the readers greatly if the author couldspare a little more consideration on the layout and contents so that thosewhose preparation does not go much beyond Szabo could also appraciate thetheoretical significance therein. ... Read more

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Chemistry and physics share a common mathematical foundation. From elementary calculus to vector analysis and group theory, Mathematics forChemistry and Physics aims to provide a comprehensive reference for students and researchers pursuing these scientific fields. The book is based on the authors many classroom experience.

Designed as a reference text, Mathematics for Chemistry and Physics will prove beneficial for students at all university levels in chemistry, physics, applied mathematics, and theoretical biology. Although this book is not computer-based, many references to current applications are included, providing the background to what goes on "behind the screen" in computer experiments. ... Read more

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"Mathematical Modelling of Chemical Processes" covers problems in modelling and optimization of heterogeneous catalysis, polymerization processes, and transport phenomena. The book features many original results, many of which have been published only in Russian publications. There is also plenty of reviewed literature, supplemented by graphics and tables. The issues considered reflect conceptual ideas of mathematical modelling at different hierarchical levels, starting with the kinetics and macrokinetics of chemical reactions (including apparatuses and reactors), and ending in complex chemical engineering flow charts. A major theme throughout the book is the use of generalizing physico-chemical relationships as the basis for constructing a model using advanced mathematical methods. The importance of upgrading operative technologies, including the development of intensification methods and design of innovative, efficient technologies aimed at energy and materials saving, is stressed. ... Read more

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Factor analysis is a mathematical tool for examining a wide range of data sets, with applications especially important to the design of experiments (DOE), spectroscopy, chromatography, and chemometrics. Whereas the first two editions concentrated on standardizing the fundamentals of this emerging discipline, the Third Edition of Factor Analysis in Chemistry, the "bible" of factor analysis, proves a comprehensive handbook at a level that is consistent with the research and design of experiments today.

With the exception of updates, the introductory chapters remain unchanged. Chapter 6 has been edited to focus on evolutionary methods, including window factor analysis, transmutation, and DECRA. Selections on partial least squares and multimode analysis have been expanded and consolidated into two new chapters, 7 and 8. Some of the latest advances in a wide variety of fields, such as chromatography, NMR, biomedicine, environmental science, food, and fuels, are described in the applications chapters (chapters 9 through 12).

Other features of the book include:

• Provides history of the discipline as well as theory, philosophy, and applications
• Written for all readership levels: introductory, intermediate, and advanced
• Explains complicated concepts in simple language without sacrificing mathematical rigor
• Presents concepts and programs in a style that allows the user to develop programs in any computer language
• Demonstrates the utility of various factor analytical techniques for solving practical problems in chemistry and related sciences
• Showcases a unique presentation of partial least squares

Customer Reviews (2)

Pretty good survey
The author does a good job with a tough topic.This is a fairly narrow niche of statistics that combines rigorous math and domain knowledge based heuristics. It is of interest to a small audience with very diverse background.Pure statisticians will probably be dissatisfied with the lack of rigor. People looking for a recipe to follow will probably find the book too theoretical.

Given this challenge, the author acquits himself quite well.Very early on, he simply and clearly states the point of factor analysis. We get a good overview of the basic steps, and the options for tackling each one.The general statistical treatment is easy to skip for people who dont' need it, and seems fairly well done for people who do need it.We get some good examples and a detailed bibliography.

Factor Analysis in Chemistry
This is an excellent reference to the fascinating world of multivariate analysis. ... Read more

Product Description
Provides a clear explanation of the underlying principles of traditional statistical methods and reflects the enormous impact of microelectronics for the rapid calculation of chemometric procedures. Text focuses on tests appropriate to the problems likely to be encountered in the laboratory. Provides full coverage of such topics as errors in classical analysis; significance tests; quality control and sampling; errors in instrument analysis; regression and correlation; rapid and non-parametric methods; experimental design, optimization, and pattern recognition. Helpful for students, technicians, and scientists in all areas of analytical chemistry and related fields. 6 x 9. ... Read more

Customer Reviews (1)

Statistics for Analytical Chemistry
Good textbook with detailed explanation on the matter how to deal with "errors" in analysis. Discussion on "weighted" regression of calibration curve, related to error models, is exellent. I recommend the book to any quantitative analysts. ... Read more

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This book deals with environmental chemistry, which is defined as the chemistry that is used to solve environmental problems of all kinds.Environmental chemistry has become an independent discipline within chemistry because it copes with problems that require solutions different from those used in other chemical disciplines.However, environmental chemists need an overview of the other environmental sciences, ecology and environmental technology.This book is particularly concerned with modelling as a powerful tool and provides a comprehensive overview of the application of models in environmental chemistry based on pure chemistry, chemical concepts and approaches to solutions. ... Read more

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The advent of high-speed computers has made it possiblefor the first time to calculate values from models accurately andrapidly. Researchers and engineers thus have a crucial means of usingnumerical results to modify and adapt arguments and experiments alongthe way. Every facet of technical and industrial activity has beenaffected by these developments. The objective of the present work isto compile the mathematical knowledge required by researchers inmechanics, physics, engineering, chemistry and other branches ofapplication of mathematics for the theoretical and numericalresolution of physical models on computers. Since the publication in1924 of the "Methoden der mathematischen Physik" by Courant andHilbert, there has been no other comprehensive and up-to-datepublication presenting the mathematical tools needed in applicationsof mathematics in directly implementable form. ... Read more