Principles and Practices of Molecular Properties

Molecular modeling encompasses applied theoretical approaches and computational techniques to model structures and properties of molecular compounds and materials in order to predict and / or interpret their properties. The modeling covered in this book ranges from methods for small chemical to large biological molecules and materials. With its comprehensive coverage of important research fields in molecular and materials science, this is a must-have for all organic, inorganic and biochemists as well as materials scientists interested in applied theoretical and computational chemistry. The 28 chapters, written by an international group of experienced theoretically oriented chemists, are grouped into four parts: Theory and Concepts; Applications in Homogeneous Catalysis; Applications in Pharmaceutical and Biological Chemistry; and Applications in Main Group, Organic and Organometallic Chemistry. The various chapters include concept papers, tutorials, and research reports.

The Second Edition features new content, examples,methods, techniques, and best practices Assurance Technologies Principles and Practices is based on the assertion that safety is not a cost, but an excellent investment. According to the authors, more than sixty percent of problems in complex systems arise from incomplete, vague, and poorly written specifications. In keeping with the authors' passion for safety, the text is dedicated to uniting the gamut of disciplines that are essential for effective design applying assurance technology principles, including system safety, reliability, maintainability, human engineering, quality, logistics, software integrity, and system integration. Readers familiar with the first edition of this text will recognize all the hallmarks that have made it a classic in its field. The Second Edition features a host of new examples, methods, techniques, and best practices to bring the text fully up to date with the state of the art in assurance technology. Much new content has been added as well, including four new chapters: Managing Safety-Related Risks Statistical Concepts, Loss Analysis, and Safety-Related Applications Models, Concepts, and Examples: Applying Scenario-Driven Hazard Analysis Automation, Computer, and Software Complexities The text begins with an introduction and overview of assurance technology. Next, readers are provided with fundamental statistical concepts. The chapters that follow explore in depth the approaches and disciplines that make up assurance technology applications. Each chapter is organized into major phases-design, manufacturing, test, and use phase-that help readers understand both how and when to apply particular measures. Throughout the text, readers discover detailed examples that prepare them to manage real-world challenges. References and further reading are provided at the end of each chapter leading to more in-depth discussion on specialized topics. With its extensive use of examples and highly structured approach, this is an excellent course book for students in industrial engineering, systems engineering, risk engineering, and other assurance technology domains. Design and system engineers as well as safety professionals will find the material essential in troubleshooting complex projects and ensuring product, process, and system safety.

The Novartis Foundation Series is a popular collection of the proceedings from Novartis Foundation Symposia, in which groups of leading scientists from a range of topics across biology, chemistry and medicine assembled to present papers and discuss results. The Novartis Foundation, originally known as the Ciba Foundation, is well known to scientists and clinicians around the world.

The first book to cover conceptual quantum chemistry, Atomic Charges, Bond Properties, and Molecular Energies deftly explores chemical bonds, their intrinsic energies, and the corresponding dissociation energies, which are relevant in reactivity problems. This unique first-hand, self-contained presentation develops relatively uncomplicated but physically meaningful approaches to molecular properties by providing derivations of all the required formulas from scratch, developed in Professor Fliszar's laboratory. This book is vitally relevant to organic- and biochemists, molecular biologists, materials scientists, and nanoscientists.

This first systematic overview for more than a decade is tailor-made for the medicinal chemist. All the chapters are written by experienced drug developers and include practical examples from real drug candidates. Following an introduction to global drug properties and their impact on drug research, screening and combinatorial chemistry libraries, this handbook demonstrates the best and fastest way to estimate those properties most relevant for the efficiency and pharmacokinetic performance of a drug molecule: lipophilicity,solubility, electronic properties and conformation.

“Ultimately, this is a remarkable book, a practical testimonial, and a comprehensive bibliography rolled into one. It is a single, bright sword cut across the various murky green IT topics. And if my mistakes and lessons learned through the green IT journey are any indication, this book will be used every day by folks interested in greening IT.” – Simon Y. Liu, Ph.D. & Ed.D., Editor-in-Chief, IT Professional Magazine, IEEE Computer Society, Director, U.S. National Agricultural Library This book presents a holistic perspective on Green IT by discussing its various facets and showing how to strategically embrace it Harnessing Green IT: Principles and Practices examines various ways of making computing and information systems greener – environmentally sustainable -, as well as several means of using Information Technology (IT) as a tool and an enabler to improve the environmental sustainability. The book focuses on both greening of IT and greening by IT – complimentary approaches to attaining environmental sustainability. In a single volume, it comprehensively covers several key aspects of Green IT – green technologies, design, standards, maturity models, strategies and adoption -, and presents a clear approach to greening IT encompassing green use, green disposal, green design, and green manufacturing. It also illustrates how to strategically apply green IT in practice in several areas. Key Features: Presents a comprehensive coverage of key topics of importance and practical relevance – green technologies, design, standards, maturity models, strategies and adoption Highlights several useful approaches to embracing green IT in several areas Features chapters written by accomplished experts from industry and academia who have first-hand knowledge and expertise in specific areas of green IT Presents a set of review and discussion questions for each chapter that will help the readers to examine and explore the green IT domain further Includes a companion website providing resources for further information and presentation slides This book will be an invaluable resource for IT Professionals, academics, students, researchers, project leaders/managers, IT business executives, CIOs, CTOs and anyone interested in Green IT and harnessing it to enhance our environment.

In macro-, meso- and micro-economic systems, the concept of innovation involves a variety of resources and functions. It includes all formal and informal institutions, networks and actors that influence innovation and act as innovation boosters within companies, at the territorial level, at the level of innovation networks or in national economies. This book deals with innovation in a globalized context in terms of the entrepreneur, enterprise, territorial and sectoral systems and national systems of innovation in which collective innovation processes are formed.

An introduction to the interdisciplinary subject of molecular electronics, revised and updated The revised second edition of Organic and Molecular Electronics offers a guide to the fabrication and application of a wide range of electronic devices based around organic materials and low-cost technologies. Since the publication of the first edition, organic electronics has greatly progressed, as evidenced by the myriad companies that have been established to explore the new possibilities. The text contains an introduction into the physics and chemistry of organic materials, and includes a discussion of the means to process the materials into a form (in most cases, a thin film) where they can be exploited in electronic and optoelectronic devices. The text covers the areas of application and potential application that range from chemical and biochemical sensors to plastic light emitting displays. The updated second edition reflects the recent progress in both organic and molecular electronics and: Offers an accessible resource for a wide range of readers Contains a comprehensive text that covers topics including electrical conductivity, optical phenomena, electroactive organic compounds, tools for molecular electronics and much more Includes illustrative examples based on the most recent research Presents problems at the end of each chapter to help reinforce key points Written mainly for engineering students, Organic and Molecular Electronics: From Principles to Practice provides an updated introduction to the interdisciplinary subjects of organic electronics and molecular electronics with detailed examples of applications.

Mechanical and Dynamic Properties of Biocomposites A comprehensive review of the properties of biocomposites and their applications Mechanical and Dynamic Properties of Biocomposites offers a comprehensive overview of the mechanical and dynamic properties of biocomposites and natural fiber-reinforced polymer composites. This essential resource helps with materials selection in the development of products in the fields of automotive and aerospace engineering as well as the construction of structures in civil engineering.With contributions from a panel of experts in the field, the book reviews the mechanical and damping properties of lingo-cellulosic fibers and their composites. The authors highlight the factors that contribute to the improved properties and their advancements in modern industrialization.Besides, the book is designed to (a) introduce the mechanical and damping properties of lingo-cellulosic fibers and their composites, (b) factors that contribute to improvement in properties such as hybridization, chemical treatment of natural fibers, additive or fillers, etc. and (c) the real-time applications with case studies and future prospects.Key features:Presents viable alternatives to conventional compositesExamines the environmentally friendly and favorable mechanical properties of biocompositesReviews the potential applications of biocomposites in the fields of automotive, mechanical and civil engineeringBrings together in one comprehensive resource information found scattered across the professional literatureWritten for materials scientists, polymer chemists, chemists in industry, civil engineers, construction engineers, and engineering scientists in industry, Mechanical and Dynamic Properties of BIocomposites offers a compreshensive review of the properties and applications of biocomposites.

Biochemistry and Molecular Biology of Plants, 2nd Edition has been hailed as a major contribution to the plant sciences literature and critical acclaim has been matched by global sales success. Maintaining the scope and focus of the first edition, the second will provide a major update, include much new material and reorganise some chapters to further improve the presentation. This book is meticulously organised and richly illustrated, having over 1,000 full-colour illustrations and 500 photographs. It is divided into five parts covering: Compartments, Cell Reproduction, Energy Flow, Metabolic and Developmental Integration, and Plant Environment and Agriculture. Specific changes to this edition include: Completely revised with over half of the chapters having a major rewrite. Includes two new chapters on signal transduction and responses to pathogens. Restructuring of section on cell reproduction for improved presentation. Dedicated website to include all illustrative material. Biochemistry and Molecular Biology of Plants holds a unique place in the plant sciences literature as it provides the only comprehensive, authoritative, integrated single volume book in this essential field of study.