Introduction to Computational Chemistry

A unique approach to a core topic in organic chemistry presented by an experienced teacher to students and professionals Heterocyclic rings are present in the majority of known natural products, contributing to enormous structural diversity. In addition, they often possess significant biological activity. Medicinal chemists have embraced this last property in designing most of the small molecule drugs in use today. This book offers readers a fundamental understanding of the basics of heterocyclic chemistry and their occurrence in natural products such as amino acids, DNA, vitamins, and antibiotics. Based on class lectures that the author has developed over more than 40 years of teaching, it focuses on the chemistry of such heterocyclic substances and how they differ from carbocyclic systems. Introductory Heterocyclic Chemistry offers in-depth chapters covering naturally occurring heterocycles; properties of aromatic heterocycles; π-deficient heterocycles; π-excessive heterocycles; and ring transformations of heterocycles. It then offers an overview of 1,3-dipolar cycloadditions before finishing up with a back-to-basics section on nitriles and amidines. Presents a conversational approach to a fundamental topic in organic chemistry teaching Offers a unique look at this core organic chemistry topic via important naturally occurring and/or biologically active heterocycles Based on the author's many years of class lectures for teaching at the undergraduate and graduate level as well as pharmaceutical-industry courses Clear, concise, and accessible for advanced students of chemistry to gain a fundamental understanding of the basics of heterocyclic chemistry Introductory Heterocyclic Chemistry is an excellent text for undergraduate and graduate students as well as chemists in industrial environments in chemistry, pharmacy, medicinal chemistry, and biology.

The Second Edition demonstrates how computational chemistry continues to shed new light on organic chemistry The Second Edition of author Steven Bachrach’s highly acclaimed Computational Organic Chemistry reflects the tremendous advances in computational methods since the publication of the First Edition, explaining how these advances have shaped our current understanding of organic chemistry. Readers familiar with the First Edition will discover new and revised material in all chapters, including new case studies and examples. There’s also a new chapter dedicated to computational enzymology that demonstrates how principles of quantum mechanics applied to organic reactions can be extended to biological systems. Computational Organic Chemistry covers a broad range of problems and challenges in organic chemistry where computational chemistry has played a significant role in developing new theories or where it has provided additional evidence to support experimentally derived insights. Readers do not have to be experts in quantum mechanics. The first chapter of the book introduces all of the major theoretical concepts and definitions of quantum mechanics followed by a chapter dedicated to computed spectral properties and structure identification. Next, the book covers: Fundamentals of organic chemistry Pericyclic reactions Diradicals and carbenes Organic reactions of anions Solution-phase organic chemistry Organic reaction dynamics The final chapter offers new computational approaches to understand enzymes. The book features interviews with preeminent computational chemists, underscoring the role of collaboration in developing new science. Three of these interviews are new to this edition. Readers interested in exploring individual topics in greater depth should turn to the book’s ancillary website www.comporgchem.com, which offers updates and supporting information. Plus, every cited article that is available in electronic form is listed with a link to the article.

Enzyme catalysis is a topic of fundamental importance in organic, bio-organic and medicinal chemistry. This new edition of a very popular textbook provides a concise introduction to the underlying principles and mechanisms of enzyme and coenzyme action from a chemical perspective. Whilst retaining the overall structure of the first edition – preliminary chapters describe the basic principles of enzyme structure and catalysis moving through to detailed discussions of the major classes of enzyme processes in the later chapters – the book has been thoroughly updated to include information on the most recent advances in our understanding of enzyme action. A major feature of the second edition is the inclusion of two-colour figures of the active sites of enzymes discussed in the text, in order to illustrate the interplay between enzyme structure and function. Problems, with outline answers, at the end of each chapter give the student the chance to the check their understanding of the material. As a concise but comprehensive account, Introduction to Enzyme and Coenzyme Chemistry will continue to prove invaluable to both undergraduate and postgraduate students of organic, bio-organic and medicinal chemistry. Tim Bugg is professor of biological chemistry in the Department of Chemistry, University of Warwick, UK.

Introduction to Computational Contact Mechanics: A Geometrical Approach covers the fundamentals of computational contact mechanics and focuses on its practical implementation. Part one of this textbook focuses on the underlying theory and covers essential information about differential geometry and mathematical methods which are necessary to build the computational algorithm independently from other courses in mechanics. The geometrically exact theory for the computational contact mechanics is described in step-by-step manner, using examples of strict derivation from a mathematical point of view. The final goal of the theory is to construct in the independent approximation form /so-called covariant form, including application to high-order and isogeometric finite elements. The second part of a book is a practical guide for programming of contact elements and is written in such a way that makes it easy for a programmer to implement using any programming language. All programming examples are accompanied by a set of verification examples allowing the user to learn the research verification technique, essential for the computational contact analysis. Key features: Covers the fundamentals of computational contact mechanics Covers practical programming, verification and analysis of contact problems Presents the geometrically exact theory for computational contact mechanics Describes algorithms used in well-known finite element software packages Describes modeling of forces as an inverse contact algorithm Includes practical exercises Contains unique verification examples such as the generalized Euler formula for a rope on a surface, and the impact problem and verification of th? percussion center Accompanied by a website hosting software Introduction to Computational Contact Mechanics: A Geometrical Approach is an ideal textbook for graduates and senior undergraduates, and is also a useful reference for researchers and practitioners working in computational mechanics.

This new book builds on the original classic textbook entitled: An Introduction to Computational Fluid Mechanics by C. Y. Chow which was originally published in 1979. In the decades that have passed since this book was published the field of computational fluid dynamics has seen a number of changes in both the sophistication of the algorithms used but also advances in the computer hardware and software available. This new book incorporates the latest algorithms in the solution techniques and supports this by using numerous examples of applications to a broad range of industries from mechanical and aerospace disciplines to civil and the biosciences. The computer programs are developed and available in MATLAB. In addition the core text provides up-to-date solution methods for the Navier-Stokes equations, including fractional step time-advancement, and pseudo-spectral methods. The computer codes at the following website: www.wiley.com/go/biringen

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.

Provides the tools needed to explore the incredible complexities of the earth's soils Now in its Second Edition, this highly acclaimed text fully equips readers with the skills and knowledge needed to analyze soil and correctly interpret the results. Due to the highly complex nature of soil, the author carefully explains why unusual results are routinely obtained during soil analyses, including the occurrence of methane in soil under oxidative conditions. The text also assists readers in developing their own analytical techniques in order to analyze particular samples or test for particular compounds or properties. The Second Edition of Introduction to Soil Chemistry features four new chapters. Moreover, the entire text has been thoroughly updated and revised. It begins with a review of the history of soil chemistry, introducing fundamental concepts that apply to all soils. Next, the text explores: Basic soil characteristics, horizonation, texture, clay, air, water, solids, organic matter, organisms, and fundamental chemical concepts essential to soil chemistry Tested and proven sampling techniques for soil analysis that provide reliable analytical results Basic soil measurement techniques and extraction procedures Instrumentation to isolate and identify soil chemicals, including plant nutrients and contaminants Detailed examples and figures throughout the text help readers successfully perform soil sampling and analytical methods as well as better understand soil's chemical characteristics. At the end of each chapter, a bibliography and list of references lead to additional resources to explore individual topics in greater depth. Each chapter also offers problem sets, encouraging readers to put their newfound skills into practice. Reflecting the latest research findings and best practices, the Second Edition of Introduction to Soil Chemistry is ideal for both students and soil chemists who want to explore the incredible complexities of the earth's soils.

Colloid and Surface Chemistry is a subject of immense importance and implications both to our everyday life and numerous industrial sectors, ranging from coatings and materials to medicine and biotechnology. How do detergents really clean? (Why can’t we just use water ?) Why is milk “milky” Why do we use eggs so often for making sauces ? Can we deliver drugs in better and controlled ways? Coating industries wish to manufacture improved coatings e.g. for providing corrosion resistance, which are also environmentally friendly i.e. less based on organic solvents and if possible exclusively on water. Food companies want to develop healthy, tasty but also long-lasting food products which appeal to the environmental authorities and the consumer. Detergent and enzyme companies are working to develop improved formulations which clean more persistent stains, at lower temperatures and amounts, to the benefit of both the environment and our pocket. Cosmetics is also big business! Creams, lotions and other personal care products are really just complex emulsions. All of the above can be explained by the principles and methods of colloid and surface chemistry. A course on this topic is truly valuable to chemists, chemical engineers, biologists, material and food scientists and many more.

This book presents a cogent description of the main methodologies used in derivatives pricing. Starting with a summary of the elements of Stochastic Calculus, Quantitative Methods in Derivatives Pricing develops the fundamental tools of financial engineering, such as scenario generation, simulation for European instruments, simulation for American instruments, and finite differences in an intuitive and practical manner, with an abundance of practical examples and case studies. Intended primarily as an introductory graduate textbook in computational finance, this book will also serve as a reference for practitioners seeking basic information on alternative pricing methodologies. Domingo Tavella is President of Octanti Associates, a consulting firm in risk management and financial systems design. He is the founder and chief editor of the Journal of Computational Finance and has pioneered the application of advanced numerical techniques in pricing and risk analysis in the financial and insurance industries. Tavella coauthored Pricing Financial Instruments: The Finite Difference Method. He holds a PhD in aeronautical engineering from Stanford University and an MBA in finance from the University of California at Berkeley.