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Density Functionals

Density Functionals Author Erin R. Johnson
ISBN-10 9783319196923
Release 2015-05-23
Pages 189
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The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field.

Handbook of Optoelectronic Device Modeling and Simulation

Handbook of Optoelectronic Device Modeling and Simulation Author Joachim Piprek
ISBN-10 9781498749473
Release 2017-10-10
Pages 814
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Optoelectronic devices are now ubiquitous in our daily lives, from light emitting diodes (LEDs) in many household appliances to solar cells for energy. This handbook shows how we can probe the underlying and highly complex physical processes using modern mathematical models and numerical simulation for optoelectronic device design, analysis, and performance optimization. It reflects the wide availability of powerful computers and advanced commercial software, which have opened the door for non-specialists to perform sophisticated modeling and simulation tasks. The chapters comprise the know-how of more than a hundred experts from all over the world. The handbook is an ideal starting point for beginners but also gives experienced researchers the opportunity to renew and broaden their knowledge in this expanding field.

Non covalent Interactions in Quantum Chemistry and Physics

Non covalent Interactions in Quantum Chemistry and Physics Author Alberto Otero de la Roza
ISBN-10 9780128098363
Release 2017-06-15
Pages 476
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Non-covalent Interactions in Quantum Chemistry and Physics: Theory and Applications provides an entry point for newcomers and a standard reference for researchers publishing in the area of non-covalent interactions. Written by the leading experts in this field, the book enables experienced researchers to keep up with the most recent developments, emerging methods, and relevant applications. The book gives a comprehensive, in-depth overview of the available quantum-chemistry methods for intermolecular interactions and details the most relevant fields of application for those techniques. Theory and applications are put side-by-side, which allows the reader to gauge the strengths and weaknesses of different computational techniques. Summarizes the state-of-the-art in the computational intermolecular interactions field in a comprehensive work Introduces students and researchers from related fields to the topic of computational non-covalent interactions, providing a single unified source of information Presents the theoretical foundations of current quantum mechanical methods alongside a collection of examples on how they can be applied to solve practical problems

Advances in Carbohydrate Chemistry and Biochemistry

Advances in Carbohydrate Chemistry and Biochemistry Author
ISBN-10 9780128008058
Release 2014-12-02
Pages 506
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Since its inception in 1945, this serial has provided critical and informative articles written by research specialists that integrate industrial, analytical, and technological aspects of biochemistry, organic chemistry, and instrumentation methodology in the study of carbohydrates. The articles provide a definitive interpretation of the current status and future trends in carbohydrate chemistry and biochemistry. Features contributions from leading authorities and industry experts Informs and updates on all the latest developments in the field

Reviews in Computational Chemistry

Reviews in Computational Chemistry Author Kenny B. Lipkowitz
ISBN-10 9780470399538
Release 2008-11-19
Pages 445
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Computational chemistry is increasingly used in conjunction with organic, inorganic, medicinal, biological, physical, and analytical chemistry, biotechnology, materials science, and chemical physics. This series is essential in keeping those individuals involved in these fields abreast of recent developments in computational chemistry.

Topics in current chemistry

Topics in current chemistry Author J. Mattay
ISBN-10 3540601104
Release 1995-12
Pages 191
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This book is about the mechanisms by which certain RNAs are localized in cells and the functions of such localized RNAs. The first of this kind, this volume presents a current survey of this young field, and brings together chapters on each of the key experimental systems. These include studies on Drosophila and Xenopus oocytes such as fibroblasts, myoblasts, glial cells and neurons. In each case, leading authorities present the conceptual and technical background to their studies, and then survey the mechanisms and functions of localization of particular RNAs.

Reconstructive Approaches to One and Two electron Density Matrix Theory

Reconstructive Approaches to One and Two electron Density Matrix Theory Author John M. Herbert
ISBN-10 WISC:89079564563
Release 2003
Pages 453
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Reconstructive Approaches to One and Two electron Density Matrix Theory has been writing in one form or another for most of life. You can find so many inspiration from Reconstructive Approaches to One and Two electron Density Matrix Theory also informative, and entertaining. Click DOWNLOAD or Read Online button to get full Reconstructive Approaches to One and Two electron Density Matrix Theory book for free.

Computational Thermochemistry

Computational Thermochemistry Author Karl K. Irikura
ISBN-10 0841235333
Release 1998-01-01
Pages 470
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Computational Thermochemistry is the first book to cover this topic, and it combines accessible introductory material with state-of-the-art advances. The volume includes chapters on reaction rates for gas-phase reactions, solvation models, and phase-change enthalpies. The techniques span empirical estimation through the highest-level ab initio methods, and the appendices provide valuable information on current databases and software, along with a glossary and numerous worked examples.

Theory and Applications of Computational Chemistry

Theory and Applications of Computational Chemistry Author Clifford Dykstra
ISBN-10 9780080456249
Release 2011-10-13
Pages 1336
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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

Annual Reports in Computational Chemistry

Annual Reports in Computational Chemistry Author David C. Spellmeyer
ISBN-10 0080460305
Release 2005-04-12
Pages 263
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Annual Reports in Computational Chemistry is a new periodical providing timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Each volume is organized into (thematic) sections with contributions written by experts. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Annual Reports in Computational Chemistry is a 'must' for researchers and students wishing to stay up-to-date on current developments in computational chemistry. * Broad coverage of computational chemistry and up-to-date information * The topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings * Each chapter reviews the most recent literature on a specific topic of interest to computational chemists

Computational Organic Chemistry

Computational Organic Chemistry Author Steven M. Bachrach
ISBN-10 9781118671221
Release 2014-03-03
Pages 632
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The Second Edition demonstrates how computational chemistry continues to shed new light on organic chemistry The Second Edition of author Steven Bachrach’s highly acclaimed Computational Organic Chemistry reflects the tremendous advances in computational methods since the publication of the First Edition, explaining how these advances have shaped our current understanding of organic chemistry. Readers familiar with the First Edition will discover new and revised material in all chapters, including new case studies and examples. There’s also a new chapter dedicated to computational enzymology that demonstrates how principles of quantum mechanics applied to organic reactions can be extended to biological systems. Computational Organic Chemistry covers a broad range of problems and challenges in organic chemistry where computational chemistry has played a significant role in developing new theories or where it has provided additional evidence to support experimentally derived insights. Readers do not have to be experts in quantum mechanics. The first chapter of the book introduces all of the major theoretical concepts and definitions of quantum mechanics followed by a chapter dedicated to computed spectral properties and structure identification. Next, the book covers: Fundamentals of organic chemistry Pericyclic reactions Diradicals and carbenes Organic reactions of anions Solution-phase organic chemistry Organic reaction dynamics The final chapter offers new computational approaches to understand enzymes. The book features interviews with preeminent computational chemists, underscoring the role of collaboration in developing new science. Three of these interviews are new to this edition. Readers interested in exploring individual topics in greater depth should turn to the book’s ancillary website, which offers updates and supporting information. Plus, every cited article that is available in electronic form is listed with a link to the article.

A Chemist s Guide to Density Functional Theory

A Chemist s Guide to Density Functional Theory Author Wolfram Koch
ISBN-10 9783527802814
Release 2015-11-18
Pages 313
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"Chemists familiar with conventional quantum mechanics will applaud and benefit greatly from this particularly instructive, thorough and clearly written exposition of density functional theory: its basis, concepts, terms, implementation, and performance in diverse applications. Users of DFT for structure, energy, and molecular property computations, as well as reaction mechanism studies, are guided to the optimum choices of the most effective methods. Well done!" Paul von Ragu? Schleyer "A conspicuous hole in the computational chemist's library is nicely filled by this book, which provides a wide-ranging and pragmatic view of the subject.[...It] should justifiably become the favorite text on the subject for practioneers who aim to use DFT to solve chemical problems." J. F. Stanton, J. Am. Chem. Soc. "The authors' aim is to guide the chemist through basic theoretical and related technical aspects of DFT at an easy-to-understand theoretical level. They succeed admirably." P. C. H. Mitchell, Appl. Organomet. Chem. "The authors have done an excellent service to the chemical community. [...] A Chemist's Guide to Density Functional Theory is exactly what the title suggests. It should be an invaluable source of insight and knowledge for many chemists using DFT approaches to solve chemical problems." M. Kaupp, Angew. Chem.

Concise Physical Chemistry

Concise Physical Chemistry Author Donald W. Rogers
ISBN-10 1118102231
Release 2011-03-31
Pages 378
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This book is a physical chemistry textbook that presents the essentials of physical chemistry as a logical sequence from its most modest beginning to contemporary research topics. Many books currently on the market focus on the problem sets with a cursory treatment of the conceptual background and theoretical material, whereas this book is concerned only with the conceptual development of the subject. Comprised of 19 chapters, the book will address ideal gas laws, real gases, the thermodynamics of simple systems, thermochemistry, entropy and the second law, the Gibbs free energy, equilibrium, statistical approaches to thermodynamics, the phase rule, chemical kinetics, liquids and solids, solution chemistry, conductivity, electrochemical cells, atomic theory, wave mechanics of simple systems, molecular orbital theory, experimental determination of molecular structure, and photochemistry and the theory of chemical kinetics.

Single Molecular Machines and Motors

Single Molecular Machines and Motors Author Christian Joachim
ISBN-10 9783319138725
Release 2015-01-17
Pages 196
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Single Molecular Machines and Motors brings together different approaches and strategies to design, synthesize and study single molecular machines and motors in a multidisciplinary way. Written by leading international experts, this book summarizes the advances in the field through a number of disciplines. Some contributions describe molecular chemistry such as organic, aromatics, and coordination chemistry while others address theoretical chemistry in a predictive way or through post-experimental modelling. Experimental physics with extensive use of scanning probe microscopy (STM and AFM) is discussed for examining one single molecule. This book is aimed at those who are interested in the rapidly growing field of molecular machines and motors acting and studied at the single-molecule scale. The goal of the authors and editors is to provide the reader with an up-to-date summary while also offering future perspectives on the field.


Journal Author American Chemical Society
ISBN-10 NYPL:33433068514623
Release 2004
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Journal has been writing in one form or another for most of life. You can find so many inspiration from Journal also informative, and entertaining. Click DOWNLOAD or Read Online button to get full Journal book for free.

Controlled Radical Polymerization

Controlled Radical Polymerization Author Krzysztof Matyjaszewski
ISBN-10 UOM:39015041614275
Release 1998
Pages 483
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Recent work in polymer chemistry has allowed scientists to control the polymerization reaction and produce increasingly well-defined polymers. This volume examines current work in the field and describes the synthesis of new materials. It includes discussions of nitroxide-mediated and metal-mediated radical polymerizations. It also includes an overview of the fundamentals of radical chemistry, making it accessible to a wide range of chemists and materials scientists.

Essentials of Computational Chemistry

Essentials of Computational Chemistry Author Christopher J. Cramer
ISBN-10 9781118712276
Release 2013-04-29
Pages 624
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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.