Green Chemistry and Computational Chemistry

Green Chemistry and Computational Chemistry

Author: Liliana L. Mammino

Publisher: Elsevier

Published: 2021-11-17

Total Pages: 510

ISBN-13: 0323851827

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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

Green Chemistry

Author: Bela Torok

Publisher: Elsevier

Published: 2017-11-07

Total Pages: 1060

ISBN-13: 0128095490

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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


Theory and Applications of Computational Chemistry

Theory and Applications of Computational Chemistry

Author: Clifford Dykstra

Publisher: Elsevier

Published: 2011-10-13

Total Pages: 1336

ISBN-13: 0080456243

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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


Essentials of Computational Chemistry

Essentials of Computational Chemistry

Author: Christopher J. Cramer

Publisher: John Wiley & Sons

Published: 2013-04-29

Total Pages: 624

ISBN-13: 1118712277

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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.


Green Chemistry

Green Chemistry

Author: Suresh C. Ameta

Publisher: CRC Press

Published: 2013-09-11

Total Pages: 398

ISBN-13: 1926895436

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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.


Modern Quantum Chemistry

Modern Quantum Chemistry

Author: Attila Szabo

Publisher: Courier Corporation

Published: 2012-06-08

Total Pages: 484

ISBN-13: 0486134598

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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.


Handbook of Computational Quantum Chemistry

Handbook of Computational Quantum Chemistry

Author: David B. Cook

Publisher: Courier Corporation

Published: 2005-08-02

Total Pages: 852

ISBN-13: 0486443078

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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.


Introduction to Computational Chemistry

Introduction to Computational Chemistry

Author: Frank Jensen

Publisher: John Wiley & Sons

Published: 2016-12-14

Total Pages: 1056

ISBN-13: 1118825950

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Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics: Polarizable force fields Tight-binding DFT More extensive DFT functionals, excited states and time dependent molecular properties Accelerated Molecular Dynamics methods Tensor decomposition methods Cluster analysis Reduced scaling and reduced prefactor methods Additional information is available at: www.wiley.com/go/jensen/computationalchemistry3


Reviews in Computational Chemistry, Volume 31

Reviews in Computational Chemistry, Volume 31

Author: Abby L. Parrill

Publisher: John Wiley & Sons

Published: 2018-11-06

Total Pages: 368

ISBN-13: 1119518024

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The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 31 include: Lattice-Boltzmann Modeling of Multicomponent Systems: An Introduction Modeling Mechanochemistry from First Principles Mapping Energy Transport Networks in Proteins The Role of Computations in Catalysis The Construction of Ab Initio Based Potential Energy Surfaces Uncertainty Quantification for Molecular Dynamics


Mathematical Challenges from Theoretical/Computational Chemistry

Mathematical Challenges from Theoretical/Computational Chemistry

Author: National Research Council

Publisher: National Academies Press

Published: 1995-03-29

Total Pages: 143

ISBN-13: 030917662X

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Computational methods are rapidly becoming major tools of theoretical, pharmaceutical, materials, and biological chemists. Accordingly, the mathematical models and numerical analysis that underlie these methods have an increasingly important and direct role to play in the progress of many areas of chemistry. This book explores the research interface between computational chemistry and the mathematical sciences. In language that is aimed at non-specialists, it documents some prominent examples of past successful cross-fertilizations between the fields and explores the mathematical research opportunities in a broad cross-section of chemical research frontiers. It also discusses cultural differences between the two fields and makes recommendations for overcoming those differences and generally promoting this interdisciplinary work.