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

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.

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

This edited book of proceedings is a collection of seventeen selected and peer-reviewed contributions from the Virtual Conference on Chemistry and its Applications (VCCA-2022). VCCA-2022 was held online from 8th to 12th August 2022. The theme of the conference was "Resilience and Sustainable Research through Basic Sciences". 500 participants from 55 countries participated in VCCA-2022. This volume 2 reflects the chapters covering computational and industrial aspects.

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.

This book explores the applications of computational chemistry ranging from the pharmaceutical industry and molecular structure determination to spectroscopy and astrophysics. The authors detail how calculations can be used to solve a wide range of practical challenges encountered in research and industry.

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.- Overall emphasis is on theory and computation, presented in the context of relevant experimental work- Presents a unique state-of-the-art treatment of the subject- Contributors are preeminent researchers in the field