30 tutorials and more than 100 exercises in chemoinformatics, supported by online software and data sets Chemoinformatics is widely used in both academic and industrial chemical and biochemical research worldwide. Yet, until this unique guide, there were no books offering practical exercises in chemoinformatics methods. Tutorials in Chemoinformatics contains more than 100 exercises in 30 tutorials exploring key topics and methods in the field. It takes an applied approach to the subject with a strong emphasis on problem-solving and computational methodologies. Each tutorial is self-contained and contains exercises for students to work through using a variety of software packages. The majority of the tutorials are divided into three sections devoted to theoretical background, algorithm description and software applications, respectively, with the latter section providing step-by-step software instructions. Throughout, three types of software tools are used: in-house programs developed by the authors, open-source programs and commercial programs which are available for free or at a modest cost to academics. The in-house software and data sets are available on a dedicated companion website. Key topics and methods covered in Tutorials in Chemoinformatics include: * Data curation and standardization * Development and use of chemical databases * Structure encoding by molecular descriptors, text strings and binary fingerprints * The design of diverse and focused libraries * Chemical data analysis and visualization * Structure-property/activity modeling (QSAR/QSPR) * Ensemble modeling approaches, including bagging, boosting, stacking and random subspaces *3D pharmacophores modeling and pharmacological profiling using shape analysis * Protein-ligand docking * Implementation of algorithms in a high-level programming language Tutorials in Chemoinformatics is an ideal supplementary text for advanced undergraduate and graduate courses in chemoinformatics, bioinformatics, computational chemistry, computational biology, medicinal chemistry and biochemistry. It is also a valuable working resource for medicinal chemists, academic researchers and industrial chemists looking to enhance their chemoinformatics skills.

Adds three new chapters (constructed wetlands, stream sediments, and rice production systems) and is updated throughout Examines the adaptation of wetland plants to varying anaerobic soil conditions Provides the basic concepts involved in biogeochemical cycling of nutrients and contaminants in wetlands as related to environmental significance and ecological functions Examines the role of microbial processes in sulfate reduction, denitrification, and methane production Provides case studies for key biogeochemical processes governing wetland function in freshwater wetlands

It has been a decade since two seminal reviews demonstrated that mixed-valence compounds share many unique and fascinating features. The insight pro vided by those early works has promoted a great deal of both experimental and theoretical study. As a result of extensive efforts, our understanding of the bonding and properties of mixed-valence compounds has advanced substantially. There has been no compre hensive treatment of mixed-valence compounds since 1967, and the meeting convened at Oxford in September, 1979, provided a unique opportunity to examine the subject and its many ramifications. Mixed-valence compounds play an important role in many fields. Although the major impact of the subject has been in chemistry, its importance has become increasingly clear in solid state physics, geology, and biology. Extensive interest and effort in the field of molecular metals has demonstrated that mixed-valency is a prerequisite for high elec trical conductivity. The intense colors of many minerals have been shown to be due to mixed-valency, and the electron-transfer properties of certain mixed-valence metalloproteins are important in biological processes. Experts from all of these areas participated in this meeting, and the truly interdisciplinary nature of the subject made it a unique learning experience for all in attendance."

Serving as an all-in-one guide to the entire field of coatings technology, this encyclopedic reference covers a diverse range of topics-including basic concepts, coating types, materials, processes, testing and applications-summarizing both the latest developments and standard coatings methods. Take advantage of the insights and experience of over 100 recognized experts in over 100 chapters to select and apply the best coatings for your own product needs. Emphasizing an interdisciplinary exchange of ideas and approaches, the Coatings Technology Handbook, Second Edition review the most recent testing methods, including infrared spectroscopy, thermal analysis, weathering, and cure monitoring...extensively details a variety of contemporary processes such as flexography, electroless plating, flame surface treatment, embossing, and calendaring ...analyses current materials and surface coatings from resins and thermoplastic elastomers to peelable medical, radiation-cured, leather, and metal coatings...and much more.

When, forty years ago, as a student of Charles Coulson in Oxford I began work in theoretical chemistry, I was provided with a Brunsviga calculator-a small mechanical device with a handle for propulsion, metal levers for setting the numbers, and a bell that rang to indicate overflow. What has since come to be known as computational chemistry was just beginning. There followed a long period in which the fundamental theory of the "golden age" (1925-1935) was extended and refined and in which the dreams of the early practitioners were gradually turned into hard arithmetic reality. As a still-computing survivor from the early postwar days now enjoying the benefits of unbelievably improved hardware, I am glad to contribute a foreword to this series and to have the opportunity of providing a little historical perspective. After the Brunsviga came the electromechanical machines of the late 1940s and early 1950s, and a great reduction in the burden of calculating molecular wavefunctions. We were now happy. At least for systems con taining a few electrons it was possible to make fully ab initio calculations, even though semiempirical models remained indispensable for most molecules of everyday interest. The 1950 papers of Hall and of Roothaan represented an important milestone along the road to larger-scale non empirical calculations, extending the prewar work of Hartree and Fock from many-electron atoms to many-electron molecules-and thus into "real chemistry."

Over the past decade high performance computing has demonstrated the ability to model and predict accurately a wide range of physical properties and phenomena. Many of these have had an important impact in contributing to wealth creation and improving the quality of life through the development of new products and processes with greater efficacy, efficiency or reduced harmful side effects, and in contributing to our ability to understand and describe the world around us. Following a survey ofthe U.K.'s urgent need for a supercomputingfacility for aca demic research (see next chapter), a 256-processor T3D system from Cray Research Inc. went into operation at the University of Edinburgh in the summer of 1994. The High Performance Computing Initiative, HPCI, was established in November 1994 to support and ensure the efficient and effective exploitation of the T3D (and future gen erations of HPC systems) by a number of consortia working in the "frontier" areas of computational research. The Cray T3D, now comprising 512 processors and total of 32 CB memory, represented a very significant increase in computing power, allowing simulations to move forward on a number offronts. The three-fold aims of the HPCI may be summarised as follows; (1) to seek and maintain a world class position incomputational scienceand engineering, (2) to support and promote exploitation of HPC in industry, commerce and business, and (3) to support education and training in HPC and its application."

Key Features: Describes feedstock evaluation and the effects of elemental, chemical and fractional composition. Details reactor types and bed types. Explores the process options and parameters involved. Assesses coke formation and additives. Considers next generation processes and developments.

Realistic exam prep is the key to mastering OCR A A-Level Chemistry and CGP has both years covered with this brilliant Exam Practice Workbook! It's bursting with questions covering every topic students need to know, including a section of mixed (synoptic) questions. We've also added in tips throughout to make sure there are no unpleasant surprises in their exams! To round things off there are fully worked answers and mark schemes for every question. For study notes and even more practice don't miss the CGP OCR A A-Level Chemistry Complete Revision & Practice guide (9781782943020).

Agricultural soils are subjected to many applied mechanical stresses that influence their behavior. Stresses arise from tillage machines, seeders and chemicals applicators, tractors, and equipment for harvest and transport. Applied stresses may compact or loosen the bulk soil. Micro sections of soil (aggregates or clods) may be compacted during tillage while the bulk soil is loosened. Because most granular soils are combined into structural units of varying sizes with different strengths and properties, prediction of the effect of stresses on the behavior of bulk soils is difficult. The basic strength properties of soil are determined by many fac tors: the size distribution of particles, chemical and mineralogical properties of inorganic clay fraction, the organic matter content and composition, the water content and the stress history. These factors combine and interact to produce many possible behavior patterns. Changes in structure of the soil from applied stresses and biologi cal reactions may profoundly influence storage and transmission of water, heat, and air, and the mechanical resistance to penetration by plant roots. They may also affect the traction of vehicles. Manipulation of structural properties of soils by tillage implements is a major cost under most crop production systems. Reduced energy use is also a significant conservation objective. Improved management systems are very dependent upon a better understanding of soils' response to applied stresses. The content of this book resulted from a NATO Advanced Research Workshop held in St. Paul, Minnesota, U.S.A. September 13-16, 1988."

Although the title of this book is Paper Chemistry, it should be considered as a text about the chemistry of the formation of paper from aqueous suspensions of fibre and other additives, rather than as a book about the chemistry of the raw material itself. It is the subject of what papermakers call wet-end chemistry. There are many other excellent texts on the chemistry of cellulose and apart from one chapter on the accessibility of cellulose, the subject is not addressed here. Neither does the book deal with the chemistry of pulp preparation (from wood, from other plant sources or from recycled fibres), for there are also many excellent texts on this subject. The first edition of this book was a great success and soon became established as one of the Bibles of the industry. Its achievement then was to collect the considerable advances in understanding which had been made in the chemistry of papermaking in previous years, and provide, for the first time, a sound physico chemical basis of the subject. This new edition has been thoroughly updated with much new material added. The formation of paper is a continuous filtration process in which cellulosic fibres are formed into a network which is then pressed and dried. The important chemistry involved in this process is firstly the retention of col loidal material during filtration and secondly the modification of fibre and sheet properties so as to widen the scope for the use of paper and board products."

Presents opportunities for making significant improvements in preventing harmful effects that can be caused by corrosion Describes concepts of molecular modeling in the context of materials corrosion Includes recent examples of applications of molecular modeling to corrosion phenomena throughout the text Details how molecular modeling can give insights into the multitude of interconnected and complex processes that comprise the corrosion of metals Covered applications include diffusion and electron transfer at metal/electrolyte interfaces, Monte Carlo simulations of corrosion, corrosion inhibition, interrogating surface chemistry, and properties of passive films Presents current challenges and likely developments in this field for the future

Improve your grade by focusing on the lessons learnt from previous exams. This write-in workbook targets the tricky topics in A-level Chemistry with insights from the examiners' reports, model answers and practice questions to secure understanding and improve exam performance. - Target revision focusing on the topics and skills students have struggled with in previous exams. - Improve awareness of what the examiners are looking for and what's required to achieve each grade with model answers, commentary and full mark schemes. - Get exam ready with exam-style questions and tips on how to improve answers and boost grades. - Refresh and reinforce understanding of key concepts with short, clear summaries that help to eliminate common misconceptions. - Raise marks in the extended response, practical-based and maths questions with scaffolding that guides you through each area.

This book represents a collection of papers presented at the 4th International Symposium on Analysis and Detection of Explosives held at the Mitzpeh Rachel Kibbutz Guesthouse in Jerusalem, September 7 to 10, 1992. The Symposium was attended by 150 participants from 20 countries and 50 lectures were given including 4 invited keynote lectures. The purpose of the Symposium, as the previous Symposia, was to present and to discuss new approaches, new applications, new methods and techniques in analysis and detection of explosives. The Symposium was, according to the feedback received from many participants, very successful and met the anticipated expectations. New collaborative initiatives between various laboratories from different countries were formed, which is a necessity in our common goals of law enforcement, aviation security and environmental quality, issues which are closely related to the analysis of explosives. I would like to extend my thanks to the Weizmann Institute of Science and the Israel National Police for sponsoring the Symposium, to the contributing Institutions and Agencies for making this Symposium financially possible, and to the members of the International Committee for helpful advice. I am most thankful to my colleagues from the Organizing Committee, especially Dr. Joseph Almog and Dr. Shmuel Zitrin from the Israel National Police, for helping in the organization of this Symposium.

This book presents critical reviews of the present position and future trends in modern chemical research. It provides short and concise reports on chemistry, each written by the world renowned experts. The information remains valid and useful after 5 or 10 years. More information, as well as the electronic version of the whole content, is available at: springerlink.com.

This unique book bridges the gap between toxicology and chemistry at a level understandable by a wide spectrum of readers with various interests and a broad range of backgrounds in chemistry, biochemistry, and toxicology. The third edition has been thoroughly updated and expanded to reflect recent advances in important areas of research, including toxicogenetics and toxic effects on various body systems. Toxicological Chemistry and Biochemistry, Third Edition begins by outlining the basic concepts of general chemistry, organic chemistry, and biochemistry needed to understand the topics in the book. The author then presents an overview of environmental chemistry so that you can understand the remainder of the material covered within that framework. He also discusses biodegradation, bioaccumulation, and biochemical processes that occur in water and soil.

The new chapter on toxic effects considers toxicities to the endocrine and reproductive systems, and the section on xenobiotics analysis deals with the determination of toxicants and their metabolites in blood and other biological materials. The chapter on the genetic aspects of toxicology discusses the ways in which chemical damage to DNA can cause mutations, cancer, and other toxic effects on specific body systems, and it considers the role of genetics in determining individual susceptibilities to various toxicants.

Toxicological Chemistry and Biochemistry, Third Edition retains the basic information and structure that made the first two editions popular with students and industry professionals, while enhancing the usefulness of the book and modernizing it in important areas. Review questions and supplementary references at the end of each chapter round out the third edition of this bestselling work.

Organic Chemistry has been designed to meet the needs of the two-semester, undergraduate organic chemistry course. This best-selling text gives students a solid understanding of organic chemistry by focusing on how fundamental reaction mechanisms function and reactions occur. The authors strive for students to have a deeper understanding of the physical concepts that underlie organic chemistry, and for them to have a broader knowledge of the role of organic chemistry in biological systems. The text is strengthened by its offering in ALEKS, now featuring Custom Question Authoring, Video Assignments, Virtual Labs, and more!

Discover tools to perform Life Cycle Analysis (LCA) and develop sustainable chemical technologies in this valuable guide for chemists, engineers and practitioners. Tackling one of the key challenges of modern industrial chemical engineering, this book introduces tools to assess the environmental footprint and economics of key chemical processes that make the ingredients of everyday products such as plastics, synthetic fibers, detergents and fuels. Describing diverse industrial processes in detail, it provides process flow diagrams including raw material sourcing, catalytic reactors, separation units, process equipment and recycle streams. The book clearly explains elements of LCA and how various software tools, available in the public domain and commercially, can be used to perform LCA. Supported by real-world practical examples and case studies provided by industrial and academic chemists and chemical engineers, this is an essential tool for readers involved in implementing LCA, and developing next-generation sustainable chemical technologies.

This book sheds light on how dysregulated organelle functions contribute to the pathology and progression of human diseases. To offer a broad perspective, they discuss basic, translational, and clinical aspects across scales, from molecules to cells, tissues and organisms. Rather than providing a comprehensive introduction to the field, the authors focus on recent advances in organelle research, with each chapter inviting readers to consider today's key questions in the respective field. This book reviews the endoplasmic reticulum, Golgi Appartus, Lysosomes and other membrane-enclosed organelles, demonstrating how their dysregulated function contributes to various pathologies. The chapters not only offer a platform for new perspectives but also stimulate further investigations. Given the translational nature of this subject, this book is a valuable resource for physiologists and clinicians alike. Chapter "Lipid Droplets in Cancer" is available open access under a Creative Commons Attribution 4.0 International License via link.springer.com.