Density Functionals

Author: Erin R. Johnson
Publisher: Springer
ISBN: 3319196928
Format: PDF, Docs
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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

Author: Joachim Piprek
Publisher: CRC Press
ISBN: 149874947X
Format: PDF
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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

Author: Alberto Otero de la Roza
Publisher: Elsevier
ISBN: 0128098368
Format: PDF, Kindle
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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

Author:
Publisher: Academic Press
ISBN: 0128008059
Format: PDF, ePub
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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

Author: Kenny B. Lipkowitz
Publisher: John Wiley & Sons
ISBN: 0470399538
Format: PDF, Docs
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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.

Computational Thermochemistry

Author: Karl K. Irikura
Publisher: Amer Chemical Society
ISBN: 9780841235335
Format: PDF, Mobi
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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.

Topics in current chemistry

Author: J. Mattay
Publisher:
ISBN: 9783540601104
Format: PDF
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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.

Computational Organic Chemistry

Author: Steven M. Bachrach
Publisher: John Wiley & Sons
ISBN: 1118671228
Format: PDF, Mobi
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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 www.comporgchem.com, which offers updates and supporting information. Plus, every cited article that is available in electronic form is listed with a link to the article.

Theory and Applications of Computational Chemistry

Author: Clifford Dykstra
Publisher: Elsevier
ISBN: 0080456243
Format: PDF, ePub, Docs
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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