Green Chemistry and Computational Chemistry


Book Description

Green chemistry already draws on many techniques and approaches developed by theoretical chemists, whilst simultaneously revealing a whole range of interesting new challenges for theoretical chemists to explore. Highlighting how work at the intersection of these fields has already produced beneficial results, Green Chemistry and Computational Chemistry: Shared Lessons in Sustainability is a practical, informative guide to combining green and theoretical chemistry principles and approaches in the development of more sustainable practices.Beginning with an introduction to both theoretical chemistry and green chemistry, the book goes on to explore current approaches being taken by theoretical chemists to address green and sustainable chemistry issues, before moving on to highlight ways in which green chemists are employing the knowledge and techniques of theoretical chemistry to help in developing greener processes. The future possibilities for theoretical chemistry in addressing sustainability issues are discussed, before a selection of case studies provides good insight into how these interactions and approaches have been successfully used in practice. - Highlights the benefits of green and theoretical chemistry groups working together to tackle sustainability issues across both academia and industry - Supports readers in easily selecting the most appropriate path through the book for their own needs - Presents a range of examples examining the practical implications and outcomes of interdisciplinary approaches




Green Chemistry


Book Description

Green Chemistry: An Inclusive Approach provides a broad overview of green chemistry for researchers from either an environmental science or chemistry background, starting at a more elementary level, incorporating more advanced concepts, and including more chemistry as the book progresses. Every chapter includes recent, state-of-the-art references, in particular, review articles, to introduce researchers to this field of interest and provide them with information that can be easily built upon. By bringing together experts in multiple subdisciplines of green chemistry, the editors have curated a single central resource for an introduction to the discipline as a whole. Topics include a broad array of research fields, including the chemistry of Earth's atmosphere, water and soil, the synthesis of fine chemicals, and sections on pharmaceuticals, plastics, energy related issues (energy storage, fuel cells, solar, and wind energy conversion etc., greenhouse gases and their handling, chemical toxicology issues of everyday products (from perfumes to detergents or clothing), and environmental policy issues. - Introduces the topic of green chemistry with an overview of key concepts - Expands upon presented concepts with the latest research and applications, providing both the breadth and depth researchers need - Includes a broad range of application based problems to make the content accessible for professional researchers and undergraduate and graduate students - Authored by experts in a broad range of fields, providing insider information on the aspects or challenges of a given field that are most important and urgent




Handbook of Computational Quantum Chemistry


Book Description

This comprehensive text provides upper-level undergraduates and graduate students with an accessible introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations. Topics include the Hartree-Fock method; matrix SCF equations; implementation of the closed-shell case; introduction to molecular integrals; and much more. 1998 edition.




Green Chemistry for Environmental Sustainability


Book Description

When the Nobel Prize Committee recognized the importance of green chemistry with its 2005 Nobel Prize for Chemistry, this relatively new science came into its own. Although no concerted agreement has been reached yet about the exact content and limits of this interdisciplinary discipline, there seems to be increasing interest in environmental topic




Theory and Applications of Computational Chemistry


Book Description

Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists.* Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry* Is the perfect introduction to the field




Green Chemistry


Book Description

This book highlights the potential and scope of green chemistry for clean and sustainable development. Covering the basics, the book introduces readers to the need and the many applications and benefits and advantages of environmentally friendly chemical practice and application in industry. The book addresses such topics as ecologically safe products, catalysts and solvents, conditions needed to produce such products, types of chemical processes that are conducive to green chemistry, and much more.




Essentials of Computational Chemistry


Book Description

Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.




Modern Quantum Chemistry


Book Description

This graduate-level text explains the modern in-depth approaches to the calculation of electronic structure and the properties of molecules. Largely self-contained, it features more than 150 exercises. 1989 edition.




Green Chemical Processes


Book Description

The "greening" of industry processes - i.e., making them more sustainable - is a popular and often lucrative trend which has seen increased attention in recent years. Green Chemical Processes, the 2nd volume of Green Chemical Processing, covers the hot topic of sustainability in chemistry with a view to education, as well as considering corporate and environmental interests, e.g. in the context of energy production. The diverse team of authors allows for a balance between these different, but interconnected perspectives. The American Chemical Society’s 12 Principles of Green Chemistry are woven throughout this text as well as the series to which this book belongs.




Energetic Materials


Book Description

This volume provides an overview of current research and recent advances in the area of energetic materials, focusing on decomposition, crystal and molecular properties. The contents and format reflect the fact that theory, experiment and computation are closely linked in this field. Since chemical decomposition is of fundamental importance in energetic performance, this volume begins with a survey of the decomposition processes of a variety of energetic compounds. This is followed by detailed studies of certain compounds and specific mechanisms, such as nitro/aci-nitro tautomerism. Chapter 6 covers the transition from decomposition to crystal properties, with molecular dynamics being the primary analytical tool. The next several chapters deal with different aspects of the crystalline state, again moving from the general to particular. There is also a discussion of methods for computing gas, liquid and solid phase heats of formation. Finally, the last portion of this volume looks at the potential of high-nitrogen molecules as energetic systems; this has been of considerable interest in recent years. Overall, this volume illustrates the progress that has been made in the field of energetic materials and some of the areas of current activity. It also indicates the challenges involved in characterizing and understanding the properties and behaviour of these compounds. The work is a unique state-of-the-art treatment of the subject, written by pre-eminent researchers in the field.