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Green Chemistry and Computational Chemistry

Green Chemistry and Computational Chemistry Book
Author : Liliana L. Mammino
Publisher : Elsevier
Release : 2021-09-01
ISBN : 0323851827
Language : En, Es, Fr & De

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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 Chemical Processes

Green Chemical Processes Book
Author : Mark Anthony Benvenuto
Publisher : Walter de Gruyter GmbH & Co KG
Release : 2017-10-10
ISBN : 3110445921
Language : En, Es, Fr & De

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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.

Green Chemistry

Green Chemistry Book
Author : Bela Torok,Timothy Dransfield
Publisher : Elsevier
Release : 2017-11-07
ISBN : 0128095490
Language : En, Es, Fr & De

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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

Nanoscience and Computational Chemistry

Nanoscience and Computational Chemistry Book
Author : Andrew G. Mercader,Eduardo A. Castro,A. K. Haghi
Publisher : CRC Press
Release : 2013-11-23
ISBN : 1482214261
Language : En, Es, Fr & De

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Book Description :

This book provides innovative chapters covering new methodologies and important applications in the fields of nanoscience and computational chemistry. The book offers scope for academics, researchers, and engineering professionals to present their research and development works that have potential for applications in several disciplines of nano and computational chemistry. Contributions range from new methods to novel applications of existing methods to help readers gain an understanding of the material and/or structural behavior of new and advanced systems. This book is a high quality tool for researchers, providing an overview of the field, explaining the basic underlying theory at a meaningful level, and giving numerous comparisons of different methods.

Green Chemistry and Biodiversity

Green Chemistry and Biodiversity Book
Author : Cristobal N. Aguilar,Suresh C. Ameta,A. K. Haghi
Publisher : CRC Press
Release : 2019-12-06
ISBN : 0429514638
Language : En, Es, Fr & De

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Book Description :

Green Chemistry and Biodiversity: Principles, Techniques, and Correlations reports on new approaches to designing chemicals and chemical transformations that are beneficial for human health and the environment, a continuing emerging important field of study. This volume provides a collection of innovative research on the development of alternative sustainable technologies, taking a broad view of the subject and integrating a wide variety of approaches. With a focus on the interdisciplinary applications of green chemistry and biodiversity, this volume will be a rich resource for scientists and researchers in many subfields of chemistry and chemical engineering.

Theory and Applications of Computational Chemistry

Theory and Applications of Computational Chemistry Book
Author : Clifford Dykstra,Gernot Frenking,Kwang Kim,Gustavo Scuseria
Publisher : Elsevier
Release : 2011-10-13
ISBN : 0080456243
Language : En, Es, Fr & De

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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

Computational Toxicology

Computational Toxicology Book
Author : Sean Ekins
Publisher : John Wiley & Sons
Release : 2018-02-13
ISBN : 111928256X
Language : En, Es, Fr & De

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Book Description :

A key resource for toxicologists across a broad spectrum of fields, this book offers a comprehensive analysis of molecular modelling approaches and strategies applied to risk assessment for pharmaceutical and environmental chemicals. • Provides a perspective of what is currently achievable with computational toxicology and a view to future developments • Helps readers overcome questions of data sources, curation, treatment, and how to model / interpret critical endpoints that support 21st century hazard assessment • Assembles cutting-edge concepts and leading authors into a unique and powerful single-source reference • Includes in-depth looks at QSAR models, physicochemical drug properties, structure-based drug targeting, chemical mixture assessments, and environmental modeling • Features coverage about consumer product safety assessment and chemical defense along with chapters on open source toxicology and big data

The Organometallic Chemistry of the Transition Metals

The Organometallic Chemistry of the Transition Metals Book
Author : Robert H. Crabtree
Publisher : John Wiley & Sons
Release : 2019-07-03
ISBN : 1119465869
Language : En, Es, Fr & De

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Book Description :

Provides vital information on organometallic compounds, their preparation, and use in synthesis, and explores the fundamentals of the field and its modern applications Fully updated and expanded to reflect recent advances, the new, seventh edition of this bestselling text presents students and professional chemists with a comprehensive introduction to the principles and general properties of organometallic compounds, as well as including practical information on reaction mechanisms and detailed descriptions of contemporary applications. Increased focus is given to organic synthesis applications, nanoparticle science, and green chemistry. This edition features up-to-date examples of fundamental reaction steps and greater emphasis on key topics like oxidation catalysis, CH functionalization, nanoclusters and nanoparticles, and green chemistry. New coverage is added for computational chemistry, energy production, and biochemical aspects of organometallic chemistry. The Organometallic Chemistry of the Transition Metals, Seventh Edition provides new/enhanced chapter coverage of ligand-assisted additions and eliminations; proton-coupled electron transfer; surface, supported, and cooperative catalysis; green, energy, and materials applications; and photoredox catalysis. It covers coordination chemistry; alkyls and hydrides; Pi-complexes; and oxidative addition and reductive elimination. The book also features sections on insertion and elimination; spectroscopy; metathesis polymerization and bond activation; and more. Provides an excellent foundation of the fundamentals of organometallic chemistry Includes end-of-chapter problems and their solutions Expands and includes up-to-date examples of fundamental reaction steps and focuses on important topics such as oxidation catalysis, CH functionalization, nanoparticles, and green chemistry Features all new coverage for computational chemistry, energy production, and biochemical aspects of organometallic chemistry The Organometallic Chemistry of the Transition Metals, Seventh Edition is an insightful book that will appeal to all advanced undergraduate and graduate students in organic chemistry, organometallic chemistry, inorganic chemistry, and bioinorganic chemistry, as well as any practicing chemist in those fields.

Streamlining Free Radical Green Chemistry

Streamlining Free Radical Green Chemistry Book
Author : V. Tamara Perchyonok,Ioannis Lykakis,Al Postigo
Publisher : Royal Society of Chemistry
Release : 2012
ISBN : 1849733325
Language : En, Es, Fr & De

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Book Description :

This practical, concise guide showcases the sustainable methods offered by green free radical chemistry and summarizes the fundamental science involved.

Chemistry for Green Environment

Chemistry for Green Environment Book
Author : M. M. Srivastava
Publisher : Alpha Science Int'l Ltd.
Release : 2005
ISBN : 9788173196201
Language : En, Es, Fr & De

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Book Description :

Chemistry for Green Environment provides an overview of the current status of Chemistry for implementation of clean, ecofriendly, less improvident manufacturing processes as well as introducing a new-emerging green face of multi-dimensional Chemistry which highlights the need, principle, evolution, strategies and bioethical concerns for sustainable development of environment. It addresses important topics such as Information Processing, Information Building, Bioinformatics, Green Computation, Ecofriendly Technologies for Clean World, Green Processes: Emerging Trends, Combinatorial effects of synthetic and natural pesticides, Plant Based Products-Green Perspectives, Standardization approach for herbal products and Recent trends in drug development through Ethno botany.

Green Approaches in Medicinal Chemistry for Sustainable Drug Design

Green Approaches in Medicinal Chemistry for Sustainable Drug Design Book
Author : Bimal K. Banik
Publisher : Advances in Green Chemistry
Release : 2020-04
ISBN : 0128175923
Language : En, Es, Fr & De

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Book Description :

Extensive experimentation and high failure rates are a well-recognised downside to the drug discovery process, with the resultant high levels of inefficiency and waste producing a negative environmental impact. Sustainable and Green Approaches in Medicinal Chemistry reveals how medicinal and green chemistry can work together to directly address this issue. After providing essential context to the growth of green chemistry in relation to drug discovery in Part 1, the book goes on to identify a broad range of practical methods and synthesis techniques in Part 2. Part 3 reveals how medicinal chemistry techniques can be used to improve efficiency, mitigate failure and increase the environmental benignity of the entire drug discovery process, whilst Parts 4 and 5 discuss natural products and microwave-induced chemistry. Finally, the role of computers in drug discovery is explored in Part 6.

Computational Chemistry Using the PC

Computational Chemistry Using the PC Book
Author : Donald W. Rogers
Publisher : John Wiley & Sons
Release : 2003-10-21
ISBN : 9780471474913
Language : En, Es, Fr & De

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Book Description :

Computational Chemistry Using the PC, Third Edition takes the reader from a basic mathematical foundation to beginning research-level calculations, avoiding expensive or elaborate software in favor of PC applications. Geared towards an advanced undergraduate or introductory graduate course, this Third Edition has revised and expanded coverage of molecular mechanics, molecular orbital theory, molecular quantum chemistry, and semi-empirical and ab initio molecular orbital approaches. With significant changes made to adjust for improved technology and increased computer literacy, Computational Chemistry Using the PC, Third Edition gives its readers the tools they need to translate theoretical principles into real computational problems, then proceed to a computed solution. Students of computational chemistry, as well as professionals interested in updating their skills in this fast-moving field, will find this book to be an invaluable resource.

Advances and Studies in Computational Chemistry

Advances and Studies in Computational Chemistry Book
Author : David Carl Young
Publisher : Unknown
Release : 1997
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download Advances and Studies in Computational Chemistry book written by David Carl Young, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Computational Chemistry

Computational Chemistry Book
Author : Serafin Fraga
Publisher : Elsevier Science Limited
Release : 1992
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

This work presents a comprehensive overview of the present state of research in computational chemistry. Comprising 52 chapters, it includes the development of new formalisms, numerical calculations, analysis of results and interpretation of physical/chemical phenomena, all of which reflects the work being carried out at laboratories throughout the world. Computational Chemistry may be used as a textbook in graduate courses, e.g. on solids, where the course material can be complemented by the chapters on superconductors, metals ionic solids, imperfect crystals, insulators and polymers. As a reference work, a specific chapter will acquaint the reader with the goals of research in a particular field, the formulation best adapted (at present) for that task, and the quality of the results which may be obtained. Further reading of the selected references given in the chapter will lead to a detailed knowledge of the field. The complementary character of the chapters is best exemplified by the mention of subjects such as configuration interaction treatments (in general for atoms, for simple molecules), biological receptors and drug design (intermolecular potentials, quantum similarity, shape analysis solvent effects, modelling), spectroscopy (Raman and infrared, NMR, photoelectron), chemical reactions (classical trajectories, reactivity, heterogeneous catalysis), etc.

Organophosphorus Chemistry 2018

Organophosphorus Chemistry 2018 Book
Author : György Keglevich
Publisher : MDPI
Release : 2020-03-05
ISBN : 3039282360
Language : En, Es, Fr & De

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Book Description :

Organophosphorus chemistry is an important discipline within organic chemistry. Phosphorus compounds, such as phosphines, trialkyl phosphites, phosphine oxides (chalcogenides), phosphonates, phosphinates and >P(O)H species, etc., may be important starting materials or intermediates in syntheses. Let us mention the Wittig reaction and the related transformations, the Arbuzov- and the Pudovik reactions, the Kabachnik–Fields condensation, the Hirao reaction, the Mitsunobu reaction, etc. Other reactions, e.g., homogeneous catalytic transformations or C-C coupling reactions involve P-ligands in transition metal (Pt, Pd, etc.) complex catalysts. The synthesis of chiral organophosphorus compounds means a continuous challenge. Methods have been elaborated for the resolution of tertiary phosphine oxides and for stereoselective organophosphorus transformations. P-heterocyclic compounds, including aromatic and bridged derivatives, P-functionalized macrocycles, dendrimers and low coordinated P-fragments, are also of interest. An important segment of organophosphorus chemistry is the pool of biologically-active compounds that are searched and used as drugs, or as plant-protecting agents. The natural analogue of P-compounds may also be mentioned. Many new phosphine oxides, phosphinates, phosphonates and phosphoric esters have been described, which may find application on a broad scale. Phase transfer catalysis, ionic liquids and detergents also have connections to phosphorus chemistry. Green chemical aspects of organophosphorus chemistry (e.g., microwave-assisted syntheses, solvent-free accomplishments, optimizations, and atom-efficient syntheses) represent a dynamically developing field. Last, but not least, theoretical approaches and computational chemistry are also a strong sub-discipline within organophosphorus chemistry.

50 Chemistry Ideas You Really Need to Know

50 Chemistry Ideas You Really Need to Know Book
Author : Hayley Birch
Publisher : Hachette UK
Release : 2015-11-05
ISBN : 1848666683
Language : En, Es, Fr & De

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Book Description :

Chemistry is at the cutting edge of our lives. How does a silicon chip work? How can we harness natural products to combat human disease? And is it possible to create artificial muscles? Providing answers to these questions and many more, 50 Chemistry Ideas You Really Need to Know is an engaging guide to the world of chemistry. From the molecules that kick-started life itself to nanotechnology, chemistry offers some fascinating insights into our origins, as well as continuing to revolutionize life as we know it. In 50 short instalments, this accessible book discusses everything from the arguments of the key thinkers to the latest research methods, using timelines to place each theory in context - telling you all you need to know about the most important ideas in chemistry, past and present. Contents include: Thermodynamics, Catalysts, Fermentation, Green Chemistry, Separation, Crystallography, Microfabrication, Computational Chemistry, Chemistry Occurring in Nature, Manmade Solutions: Beer, Plastic, Artificial Muscles and Hydrogen Future.

Modern Techniques in Computational Chemistry

Modern Techniques in Computational Chemistry Book
Author : Enrico Clementi
Publisher : Springer
Release : 1989
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

In a way the MOTECC-89 project started in the early sixties at the IBM Research Laboratory in San Jose, California. The six years of post-doctoral research, first with Giulio Natta on conductive polymers, with Michael Kasha on spin-orbit effects, with Kenneth S. Pitzer on high temperature molecules and thermo dynamics and with R. S. Mulliken in the quantum chemistry of small molecules had demonstrated pragmatically the importance of a broad-based research and also let me taste some of the excitement to be derived from interdisciplinarity. Thus when I started to gather a department in the newly opened IBM Research Laboratory in San Jose, California, I purposely named it "Large Scale Scientific Computation Department," avoiding reference to chemistry, physics, statistical mechanics or fluid dynamics, which were our main tasks. In the sixties interdisciplinarity was more and more recognized as a most important if not nec essary avenue to cope with the technical needs of our society. However, at that time interdisciplinarity was synonymous with "team work," and true interdisciplinarity was a formidably difficult objective. Although I headed an excellent group of scientists with different backgrounds and there was much progress and creativity, still each one of us was more or less conducting his own research in his own field with occasional cross-field partnerships and with some of the computational techniques as our common base. Later, in 1974, I made a second attempt, this time starting a new department at the Donegani Institute, Montedison, in Novara, Italy.

Computers in Chemistry

Computers in Chemistry Book
Author : Pete Biggs
Publisher : Oxford University Press on Demand
Release : 1999
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

An authoritative and easy to read overview of computers and their use in chemistry. It presents the essential basic ideas required to understand and exploit computers as encountered by chemistry students in their studies and in the laboratory at all stages up to and including research level. It gives its readers an insight into the workings of computers and so helps them to use the facilities more effectively.

Green Chemistry

Green Chemistry Book
Author : Paul T. Anastas,Tracy C. Williamson
Publisher : Unknown
Release : 1998
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

The history of environmental protection has dealt with hazardous substances by cleaning them up or treating them after the substances have formed. Green Chemistry, however, designs products and processes so that no hazardous materials are used or made in the first place. With applications fromplastic to paints, from automobiles to pharmaceuticals, Green Chemistry is revolutionising science and industry and its impact on the environment.

Green and Sustainable Processing

Green and Sustainable Processing Book
Author : Ponnadurai Ramasami
Publisher : Unknown
Release : 2021-10-20
ISBN : 9783110726596
Language : En, Es, Fr & De

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Book Description :

Based on The Virtual Conference on Chemistry and its Applications (VCCA-2020) - Research and Innovations in Chemical Sciences: Paving the Way Forward held in August 2020 and organized by the Computational Chemistry Group of the University of Mauritius. The chapters reflect a wide range of fundamental and applied research in the chemical sciences and interdisciplinary subjects.