Density Functionals

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

Reviews in Computational Chemistry

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

Predicting Chemical Toxicity and Fate

Author: Mark T.D. Cronin
Publisher: CRC Press
ISBN: 9780203642627
Format: PDF
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Quantitative Structure-Activity Relationships (QSARs) are increasingly used to predict the harmful effects of chemicals to humans and the environment. The increased use of these methods in a variety of areas (academic, industrial, regulatory) results from a realization that very little toxicological or fate data is available on the vast amount of chemicals to which humans and the environment are exposed. Predicting Chemical Toxicity and Fate provides a comprehensive explanation of the state-of-the-art methods that are available to predict the effects of chemicals on humans and the environment. It describes the use of predictive methods to estimate the physiochemical properties, biological activities, and fate of chemicals. The methods described may be used to predict the properties of drugs before their development, and to predict the environmental effects of chemicals. These methods also reduce the cost of product development and the need for animal testing. This book fills an obvious need by providing a comprehensive explanation of these prediction methods. It is a practical book that illustrates the use of these techniques in real life scenarios. This book will demystify QSARs for those students unsure of them, and professionals in environmental toxicology and chemistry will find this a useful reference in their everyday working lives.

Computational Thermochemistry

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

Handbook of Computational Chemistry

Author: Jerzy Leszczynski
Publisher: Springer Science & Business Media
ISBN: 9400707118
Format: PDF, ePub, Docs
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This handbook is a guide to current methods of computational chemistry, explaining their limitations and advantages and providing examples of their applications. The first part outlines methods, the balance of volumes present numerous important applications.

Theory and Applications of Computational Chemistry

Author: Clifford Dykstra
Publisher: Elsevier
ISBN: 0080456243
Format: PDF
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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

Quantum Simulations of Materials and Biological Systems

Author: Jun Zeng
Publisher: Springer Science & Business Media
ISBN: 9400749481
Format: PDF, Kindle
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Quantum Simulations of Materials and Biological Systems features contributions from leading world experts in the fields of density functional theory (DFT) and its applications to material and biological systems. The recent developments of correlation functionals, implementations of Time-dependent algorithm into DFTB+ method are presented. The applications of DFT method to large materials and biological systems such as understanding of optical and electronic properties of nanoparticles, X-ray structure refinement of proteins, the catalytic process of enzymes and photochemistry of phytochromes are detailed. In addition, the book reviews the recent developments of methods for protein design and engineering, as well as ligand-based drug design. Some insightful information about the 2011 International Symposium on Computational Sciences is also provided. Quantum Simulations of Materials and Biological Systems is aimed at faculties and researchers in the fields of computational physics, chemistry and biology, as well as at the biotech and pharmaceutical industries.